Cheminformatics Tool for Probabilistic Identification of Carbohydrates
(CTPIC)
v 1.1 (Spring 2020)

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Process a structure file

Publication files:

Submission ID: CNA
File name: alatis_output_compound.sdf

Formula: C₂₂H₃₀N₇O₁₃P₂
Compound mass: 662.4590999999984
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

Fragment probability: 1.00
Compound probability: 0.52

List of identified carbohydrate fragments:

C₆H₁₀N₁O₃
Fragment probability: 1.00
Fragment mass: 144.14810000000003
Fragment main chain atoms: [4, 11, 15, 16, 12]
Fragment all atoms: [4, 48, 49, 11, 57, 6, 51, 52, 39, 15, 60, 30, 69, 16, 61, 31, 70, 12, 58, 28]
C₅H₈N₁O₄
Fragment probability: 1.00
Fragment mass: 146.12100000000004
Fragment main chain atoms: [41, 22, 18, 17, 13]
Fragment all atoms: [41, 22, 64, 29, 18, 63, 33, 72, 17, 62, 32, 71, 13, 59, 7, 53, 54, 40]
C₅H₈O₃
Fragment probability: 0.70
Fragment mass: 246.04880000000006
Fragment main chain atoms: [6, 39, 43, 42, 44, 40, 7]
Fragment all atoms: [6, 51, 52, 11, 57, 4, 15, 48, 49, 60, 39, 43, 42, 44, 40, 7, 53, 54]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
CNA	4FVT 6HXS 5G4C 1A26 4BN5 4X3P 4ZZJ 4G1C 1SZC 6GNK 2OD2
8NA	3WGG
NAD	1ARZ 1SC6 3LT2 1LLQ 5K50 1SBY 1EZ4 3JU8 1VM6 4OYR 1HDY 3OM9 1I3K 4J3F 1U1I 1KY4 1XAH 4IGF 1LDN 5KJ5 2B4T 3MW9 1A71 4MVJ 3GGG 1PJ3 5IFL 5ENV 3LN3 1EFL 3NUG 6F3P 5YCR 1NZW 4J4T 5K4V 1A7K 1R37 5F5N 6N7L 4BUR 6K0G 3WMX 3EC7 2DFV 1GUZ 3OET 1DQS 1HSZ 1LDY 4ZZ7 4DYD 3EFV 1C1D 3PYM 2BL4 2DVM 5US6 5VLD 3QVW 3CGD 1O01 1T2F 2FZW 3STH 6C4J 1PJL 2PD6 4I1I 5T8K 1O9J 4ZXU 2OME 2ONP 6B5G 4I1W 5OIQ 1E3S 2C8C 5BSF 5LD5 5YU4 2O4C 6O4H 2GSD 4L2O 6APH 5UIB 1XAJ 1DC6 4GL4 3F4B 1Y9E 4PRL 4R9R 3PGX 2UDP 1BXS 4PXL 5O9F 3OX4 5GWS 5CPB 1BVR 4GH5 1GEU 6NLX 3H9E 6O4E 1MGO 2ZIZ 2EHU 3OA0 6IUY 3V1Y 3UIC 1CW3 3OA2 5JFL 3TDK 5V8X 1ZXB 3W2H 4KQX 5JWB 1G1A 6B5H 4P63 2CNB 4ND3 5M67 2O2Y 6K0H 6F3O 3ZV5 2GAH 3D64 2HSD 5TLS 5JXW 3B1K 1OMO 6BB3 1V9L 2WDZ 2G82 4NBW 2LDB 3SYT 4YWJ 1BPW 5I7F 6ISV 3HAZ 1KQN 3LVF 5G0W 5UX5 4I3W 5OD3 1P44 1FK8 5JYE 3G1U 2O2Z 5GZI 4QXM 1C1X 2ZIT 4XKJ 2W2L 3NRC 2VUT 5IXY 6IUN 3ZWM 1NZZ 3WSW 5O43 4XR4 4PLC 5XTG 5M5K 2BJK 1ENZ 6O4C 1S20 4WNC 5MTQ 1UP7 3KFT 5OIS 4BQR 1NRX 6HIV 1O02 3DMT 1BXK 5K4Y 1P45 6O4K 3E5R 6NBB 5KMR 1ZMC 1O00 1TAE 1DLI 5AAK 4WLV 1S7G 6O4B 1XCB 1NQA 1MV8 5C7O 5O6Z 4IYM 5TPR 2B35 5O8Q 5Y8N 5GTK 1XLT 1HLD 3QVS 1TEH 1WDK 1WNB 6ACH 3B78 1EK5 4Z9D 1U8F 2H4F 1Z0Z 3NTQ 2IZZ 3HQ4 1PZH 5HA5 6E90 3CEA 4NR0 1HLP 4QN2 5UGT 5TSO 3GD4 4BBJ 1HWY 3RJ9 4FR8 1EMD 3Q2K 4PFJ 3IWK 3RFX 4BII 6G1M 3FLK 5DBG 1ZSN 1V8B 3N7U 5U8V 2O2S 3R3S 4PT0 1AHI 4Q3E 3S2G 3NJ4 3H9U 2Q2Q 3K88 1ENO 1BW9 5JLA 2QJO 4OIM 4JLW 2VZJ 1KEW 4ZUK 3SXP 3NT5 3AM5 4Q3C 2X23 3TUM 1F0Y 3UKO 3KSZ 6D4B 4IIN 5OIO 6NOR 4H0X 3QV1 3VAZ 5LC1 1FMC 3B6J 6BI4 5KMS 6F3M 2BHP 1I3L 2EII 3LC1 1U3U 4GKV 1CER 5H6J 1RQD 3RUC 6GTU 4K9D 3AW9 2ZTM 6IQM 2GR9 5OIT 5KF6 5YU0 2FRD 4RGB 1GEE 4CR8 6BAZ 1RZ1 4YR9 2VOJ 1RKX 3Q6I 1EVZ 2Q3E 4MIY 4TRJ 1I30 1NHG 4YRY 6BB2 1VC2 4GAP 4P8R 5YU1 1P1I 1NZX 5CG1 4ZVY 4HAN 2I65 1SZJ 5UR0 3AM4 1SM9 1ROZ 1ZNQ 3RU9 2ZEA 1KET 5KLK 3RUF 1KEU 4COD 1O04 1QV6 5JFO 3S55 5J33 3K73 3C7D 6BAG 5KOI 4CQL 5TEN 3W8D 5IUW 4XQC 2EIT 2FOI 4MPY 1HYH 3QJ5 5W4B 4XGI 1PSD 5JPI 3HJA 1G6K 5UIA 1UP6 3ENK 4MJL 2OXI 1VRW 5K8C 3IJR 1IL0 6RVB 1WWK 5MTP 1A7A 1GEG 4WNI 5MTR 3D4P 1GV0 5EYU 4YRB 3SX2 3RU7 5OIR 4J1N 5USC 2FN7 3B1J 5B4T 3RUD 5NNO 1UXG 2HUN 3ZW9 4ZRN 1WDL 5ILO 1GIQ 5L7Y 4OU2 4J43 6FFZ 4UVH 4R82 4FQF 5H4D 1KOL 5O9D 3QVX 5K4Q 4FBG 4LVC 2IXA 3A28 3NTR 4GLO 2YVG 3RUA 2YQ5 2V7P 1YE6 2ZJ0 1ZRQ 4EBF 1D7O 1ML3 2D1Y 4M89 3LSY 1ZEM 2D3T 9LDB 4R9S 2PZM 4J1T 2ONM 1NHW 2PZK 3TOZ 1QXS 6G4L 3FG0 1DXY 1AXG 3WFJ 3RUE 6CEP 1LC3 2QG4 1EBF 1K6X 2I2F 4Q3D 5VMT 3S2E 5O7C 3KB6 1QG6 3LT0 1GY8 1VSV 5KLN 5X20 5GZL 5ZQ7 6D4C 9LDT 4RMG 3LDH 3HUD 2X22 1DHS 4XYE 6DFT 1NVM 1NVE 5I9M 3B82 3B20 5AXD 1U28 1NFR 6OW4 1YL7 3T4E 6KDY 6GFQ 5AXA 5UTL 2JHG 6AHE 6HLI 2B37 4WEC 2RC3 1Y3I 3TNL 2B4R 4UVE 3VPH 5FHZ 3E18 5N6C 5G0T 3ONF 1B3R 5JY6 1LW7 2JG7 1OC4 4E5P 3RVD 3ZV6 2FSV 1HET 6BAD 4O59 4D0S 3COS 3A9W 3CMC 4A0M 2ED4 1BI9 1J49 1I3M 2OOR 1LX6 4OXY 4PZD 2NSY 4NEA 4L0Q 6F3Q 1BXG 3TSC 5IUV 4XQG 5EJ2 1PL6 4TRO 1LSS 5GZM 5GY7 1D1T 3H3J 1YE4 1YWG 5YU3 1LVL 1M8G 2ZTL 4XGN 6H0P 4J9U 1ZBQ 1LDE 5KF7 5UTU 2VYN 5M66 6MV1 3K2B 2P5U 4ZGS 5CG2 6EP8 3N58 1E3W 4IDG 3FNG 1OG3 4MDH 2VZL 4OHU 4I3V 1KAE 1UH5 1GRB 2PV7 3FNE 6ITK 5F23 1TOX 6HLM 6ADH 5VN2 4O1M 5CEE 3GVP 1IB6 3K9Q 6KV9 2FNZ 1IE3 6JKP 2OP0 4BGI 2OOS 2H5L 4WUO 4GO4 1T2D 1LA2 1IY8 3OIG 5X5U 2BRU 6K13 5JY1 4BOY 3PJD 1LSJ 1GZF 1AHH 4F3X 4XRG 5G0S 2WSB 1QR6 3QW2 3S2I 2B36 6Q1Y 5JYA 1X87 5UTM 4ZJU 6C8Q 3PTZ 3B8H 2Q1W 2PZJ 3OND 5BJW 2BI4 4LSM 5YAQ 1HZJ 5TF4 3ZCX 3ZDF 6U2X 1EFK 2CZC 1LXC 5JYD 1CWU 1UXI 1ICI 3RF7 1MEW 4E5N 2E37 3JZD 3AK4 6IHD 4OE2 2O23 3PXX 1QLH 1U3V 1NBO 4BUZ 1X0X 1F8G 4GX2 1PJS 6AA8 1UXJ 1M8K 3VDQ 6KG2 1LSO 2A5F 5JE8 3GGP 2PZL 1K4M 3N82 2Y42 6FG0 1E3I 2H7I 2WYW 6IXM 4PGF 1SB9 6D97 5YCS 1R6D 4I8Q 1C14 2EWM 4ZVV 2RAB 1LI4 1QV7 4O63 1GAE 1ORR 3L98 1HDX 3M6I 4OUB 3ORF 4ZRM 6IWL 2D37 2ZTV 4C4O 1EVJ 4NI4 1T90 2X0N 3O9Z 1M76 1RWB 4M55 2FKN 1ZPT 1LRL 1SG6 6OK4 3PQD 1BTO 1GD1 5G0V 6FFX 3CPS 1EE2 1F8F 4E5K 1LRJ 1NAH 3DBV 1U3T 1ENY 2ZTU 6O4L 2C5E 4PZ2 4OXK 4F7I 3ONE 3CZM 5HM8 1DFH 5KLO 2PLA 4KUG 2NAD 6HLA 1A9Y 3QBD 4PLF 1D1S 1CDO 3CE6 3NDR 1LLU 2C20 3W8E 4XQE 3BTO 1NQ5 5ISY 1VI2 2AG5 4ZWL 1EE9 3GVH 4BQP 1I2C 5Y8L 4EGB 3WR5 5COQ 4NK5 4ID9 3A1N 1O9B 5Z75 3KV3 1MFP 1Z9A 2G5C 1DIR 6C5C 5C1K 3L4S 6GHL 1NFF 4YKG 4ND4 3GNQ 5T5Q 5UHW 1U3W 4LK3 3KO8 1LJ8 4WSO 1AD3 5DY4 1WZE 5UHZ 5MIV 2X06 4OE4 4BV3 2BJA 2B69 4G6H 4DL9 1MG0 1DFI 1I3N 5U8P 1GCO 3W8F 6DIO 3ZOK 1MI3 2P5Y 5TEM 3KEQ 1U2D 1ZXL 1UR5 3AD9 1FDV 1U5C 2AQI 4ZCD 6BB1 4D0R 2XAA 1MG5 6FZH 1U7H 2I9P 3UWR 1H94 5D4D 2NSD 3RUH 1XEL 6BAX 4M87 2V7G 6QTI 4PLP 2PD4 1MP0 4ND1 1UXK 4I2R 1KYQ 3KEO 3LU1 2C5A 5I7V 6GBN 1E3E 4TZT 3NT2 3OKF 3PFW 3RIY 1KEP 5I7S 3LT1 1UDC 1OJZ 5BR4 1B14 2Q1T 5AAJ 4NU6 6E2A 6F3N 3OJO 3FNF 2JHF 6QHE 1E6W 6GFO 3CIF 2OL4 2CFC 2J40 1AXE 6GHR 4OXN 1HL3 4I8P 1PJC 5K4U 3P2O 1WPQ 4X0T 6FZI 2DFD 1I2Z 4X2Q 3DHY 6IHE 5OIF 1UWL 2DT5 5UGS 1NNU 4WLU 6AJB 3GLQ 1AGN 1SOW 1HF3 1P9L 2HDH 1ZW1 5OIN 4ZQM 3EEW 4LCJ 6QUQ 5IG2 1HTB 3HAD 3WDS 3IWJ 5TJ9 5GWR 3W2I 1DSS 3VDR 1UDB 2OP1 2A9K 2VYV 1R66 3KSD 5U5I 5Y37 5U0M 2H4H 1U8X 6GSD 5CPF 4EUF 1O5I 1MUU 5VH4 1P1H 6A7X 3EYW 6GVE 6DBB 3WLE 5O42 2C8F 6F9Q 4B79 2X0I 1DFG 3LQF 2PD3 1BMD 4EF7 1XWF 6ALJ 6GZO 3PJF 1LTH 4FN4 1Z2I 5TC4 1GAD 6QUN 3OIF 5NUE 4JDC 2EKL 1ENP 5BJY 1F3P 5U4Q 3F8P 4XXV 1PL8 4I25 1DEH 5L7T 3NJ8 4I4B 1DBV 2I29 3PQF 4JK3 4G73 5BJX 1M8J 1HSO 6ABU 6RQA 3HDH 5NUF 3W2F 5YTA 5BJU 5H6L 5V96 2Q2V 5GWT 5W49 5GZJ 2D4E 4I5I 1W1U 1MJT 2GDZ 5UI9 1M75 5WTZ 1HDZ 2JJY 2EP7 6DFZ 5TRT 1XAL 1UWK 3M2T 1VJT 2C8H 3RTC 2GRU 1JKF 1T24 5OIL 2EER 4XQ9 1GUY 1X14 4L2I 3WYE 1WDM 5EZ4 1QS2 1DO8 3ICP 3JYO 5DIB 3PVZ 3HMQ 1H2H 2FM3 1B8V 1OC2 6UK3 1NPT 3UQ8 3Q3C 2H7L 1HDG 2XXJ 4FRY 4RQU 5Y1G 5L7W 4O9U 2ZJ1 3PJE 5EKS 5G0U 5DT9 1KVQ 6ADE 5ZI4 3UVE 4LRS 3GFB 1K0U 6D9Y 5UGU 3C7A 2AQK 1ZJZ 1KVS 4LIS 4NPI 5ZZ6 1UXH 5U5N 6GBT 3KET 6HIX 1NQO 2D4V 4K28 3HL0 4V37 4CPD 6E8Z 3A4V 1YBA 3RWB 1NM5 1KVR 4JJI 5UJK 5ILG 5VP5 5O6X 4IS3 4A7P 1D4F 5ZUB 2NPX 5BJV 5M65 4NU5 1QSG 2C59 5TEJ 4NBT 1M2W 1HDR 2FR8 5DDI 4Z0H 2IXB 5YA8 4I3X 5UGV 6MEB 2WN7 3OEW 5OIP 4ZQG 6MVS 5IW4 6DUX 1A4Z 3U31 3FNH 5Y8H 4J16 5Y1F 5AXB 1A5Z 3IQD 6BWL 4MIN 6DNT 2YVF 3AM3 1HEU 1O6Z 1SB8 2OHX 3Q9O 1MC5 4I9B 1GPD 1KVU 1ZK1 3S2F 6CMZ 4QX6 3IDS 3B4W 1EJ2 2WYV 5MGB 3I0P 6GG7 1HEX 1VKO 6ITL 6GFP 3DOC 3ABI 2DC1 1D8A 3FMX 4DRE 3V9L 4U0J 4IGE 1NR5 5YSS 2H7M 5O72 6ITE 4UVD 6GTB 4H0V 2YY7 1B8U 3RSG 1M8F 2HU2 3VPS 4WUV 1UXT 4X3Z 5O8H 1NVB 3MTG 1QAX 1M9H 1LDM 3T7C 5DBI 6UJK 3L0D 5JSF 3AJR 3F3S 6AH9 3OJL 4D46 1GYP 2Y99 6HNO 2HAE 1NUU 2QIO 2EKP 5JCK 1V59 5EN4 1LLD 1KER 5AXC 6BB0 4GLL 5Y1E 1E3L 5KLM 3JV7 1YC2 2X0R 4H03 1NAI 1OBB 3LT4 6H0N 2PH5 1HZZ 6UH2 1J0X 1JQ5 5L78 2ZTW 1X1T 5ICM 2AQ8 3GPD 5B4U 2VHX 6EMM 4U6S 2G76 4JQC 6HL3 6GFR 4PXN 5MDH 3GEG 6H9S 3CLH 6DVV 3C7C 5Y8O 5O6O 3W2E 4NS3 3B1F 2BKJ 4E13 5A3C 3ADA 4OM8 2DPH 5CP8 2G8Y 6KVC 3OEY 4LCE 4Z9R 2VT2 6O15 6G1H 5OIM 5TS3 6K0I 1QAY 4TZK 2Q1U 6QUE 2DLD 2D8A 4IHI 3ZWC 6H0M 4UVI 5AC0 5B4V 1X15 2C54 4XZJ 2EJV 5DN9 4MP6 1NFB 1UDA 3BTS 5MH6 4U0K 2H7N 4XR9 4JX8 3OF2 3Q2I 5I8Z 2J5N 5T57 1JU9 4TRN 2AQH 2EQ7 4TVB 4DLB 3EHE 4ZA2 5JCN 3W2G 3UNA 1J5P 4C3S 3CIN 1LDG 3JYQ 1U7T 4WOK 1MA0 3UHA 1NXG 5JCM 4TWR 1NPD 5TT5 3K31 5I9N 5I9L 4TKM 4DTI 5OIC 3AD8 4URF 4J49 1HT0 1A9Z 1X31 5ZI2 3IKT 5JS6 3I9K 1XAG 1VBI 1HKU 1ISO 2GWL 1RLZ 3V1U 3JYP 5I8W 4EMI 1VRQ 1LRK 1QRR 3RJ5 5HS6 3JSA 1GR0 1OWB 1Z45 1X7D 2H7P 1IB0 1BDB 3UXY 1N2S 1DHR 1I2B 5HVN 1KVT 1I24 4MP8 4UVG 3AD7 6U60 4H0Y 4NJO 6FFB 5Y8M 2GAG 1WXH 1MX3 1DRU 4DQU
NAH
NAJ	4HLV 5KJ1 3WGI 5KCP 4NFS 4QNE 3OQ6 4DXH 5CDU 5KJE 6O91 5CDG 4NFH 5CDT 5KJ6 1N92 4NG5 2BGL 5KJC 5KCZ 4MPD 6OA7 1H2B 6OWM 5CDS 2BGM 1N8K 6OWP 4DWV 5KJF

Citation:

Hesam Dashti, William M. Westler, Jonathan R. Wedell, Olga V. Demler, Hamid R. Eghbalnia, John L. Markley & Samia Mora, Probabilistic identification of saccharide moieties in biomolecules and their protein complexes, Scientific Data volume 7, Article number: 210 (2020), https://doi.org/10.1038/s41597-020-0547-y, https://www.nature.com/articles/s41597-020-0547-y

Disclaimer:

The custom source code, developed using Python3 in the Linux environment. This work is copyrighted under the terms of GPL, and the results are released under CC0 1.0 Universal of the Open Science Framework. The web-service and the source codes are provided on an “as is” basis without warranty of any kind, either expressed or implied. Any usage of the web-server, or modification and application of the source codes are free for academic use when CTPIC publications are cited.
The NetwrokX library is used in the CTPIC source codes.
The Open Babel software package is used in the CTPIC source codes.

Contact:

For any question or concern please contact Hesam Dashti (hdashti@bwh.harvard.edu).

Submission ID: CNA File name: alatis_output_compound.sdf

Citation:

Disclaimer:

Contact:

Submission ID: CNA
File name: alatis_output_compound.sdf