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: 25L
File name: alatis_output_compound.sdf

Formula: C₃₀H₄₀N₁₅O₂₅P₅
Compound mass: 1165.5915000000034
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

Fragment probability: 1.00
Compound probability: 0.40

List of identified carbohydrate fragments:

C₅H₈N₁O₄
Fragment probability: 1.00
Fragment mass: 146.12100000000004
Fragment main chain atoms: [64, 28, 19, 16, 10]
Fragment all atoms: [64, 28, 97, 43, 19, 94, 49, 109, 16, 91, 46, 106, 10, 88, 1, 76, 77, 61]
C₅H₇N₁O₄
Fragment probability: 1.00
Fragment mass: 145.1131
Fragment main chain atoms: [17, 11, 65, 29, 20]
Fragment all atoms: [17, 92, 47, 107, 11, 89, 2, 78, 79, 62, 65, 29, 98, 44, 20, 95, 67]
C₅H₇N₁O₄
Fragment probability: 1.00
Fragment mass: 145.1131
Fragment main chain atoms: [18, 12, 66, 30, 21]
Fragment all atoms: [18, 93, 48, 108, 12, 90, 3, 80, 81, 63, 66, 30, 99, 45, 21, 96, 68]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
25L	4O1P 4O1O
HEJ	6DWJ 6R4T
ATP	2X15 4AAR 4B1Z 2IXF 6GVT 3TY5 6JH6 5XD5 4M9S 5J1S 6RDV 5DT3 4NDQ 4JN4 5U2H 6RDB 3JC9 6FVX 3R5X 2NYJ 1JKN 5WC0 3D2E 6AB2 3U9D 3K0F 1MB9 4A8F 6MDN 6TE0 5DB4 6CP6 2HMW 2IDX 3V4S 6N8Z 4FVR 6O7D 1YFR 4B1U 5MCP 3ATT 5DR2 6I7I 2DRA 5F1C 3CI4 4M45 6AB1 4J7C 1EE1 4J90 2Q0U 3WBZ 2PBZ 6AZ0 6AQE 5UDS 6J5K 1FIN 4PL8 6FVT 6HEA 6OLM 4KGM 2BU2 6CVV 1R0Z 1QZ6 2OOY 2FSG 1U9I 5WS9 2BTF 2RSF 5ZDL 5XVU 1G3I 3UMP 4CO3 6IP2 6CTA 3JZM 1Y8R 3UMO 4TSF 5ZLP 1RDW 1KYI 1J21 2YXU 1QL6 3BJU 4K41 5TAM 1ZP9 4OAB 2AQX 2I4O 4J5Y 2A42 4Q4Z 6DE3 6UGE 5X9G 1A49 2A5Y 1MO8 2ZHZ 3UQE 1XSC 3HY2 5O6M 3TA0 4FFL 6BCQ 5NBN 2C01 1GZ4 3QX9 3HQP 6RDW 1XMI 3DGO 3LFZ 3AMT 5MPC 4II2 6AWH 2A84 6GMD 2YCH 4BEB 1XEF 6CN2 1KAY 6N8V 1PHK 6REC 4AB2 2DTO 3AM1 6BCU 3T8O 5DT4 6RDT 6OIF 4WOS 6V2L 6QV0 2YWW 3K0E 6H78 4C69 6PZA 5L4G 6BHU 6BCO 6RDY 3INN 4XRU 2QXL 5JM8 6CRT 6I4K 4DH3 1UA2 6RE5 3J1F 6N2Z 6GJQ 3GBU 5LUH 5OS7 6U9W 1MAW 5NBM 4A06 6NUD 3K0A 6EF0 5ECP 4AAU 6RDZ 5ECI 6CP3 2VHT 5U8S 3ULE 2P0X 3GQN 2W02 4WH3 6RAW 5TAN 1TC0 3C9R 3H0R 6AWG 3EL2 4GXQ 6MAT 1G64 4EAH 2BBT 2JJX 3VVH 2DXI 3FHX 5TKY 2C7E 6RE0 4HNT 2ILY 1KP8 3LCB 5TVU 4YB7 1TF7 5LQZ 3IQ0 6QRI 3K09 6REP 3M9O 5T0I 6EF3 4EAK 4AKH 5DNR 5NWL 4KH0 3Q9L 1NBM 6Q45 6TDU 4OZN 6A8A 6D3S 3VNQ 5APB 5VC7 6RES 3TPQ 6MSD 6N8T 2W74 3ND6 3JB3 1E2Q 1GZ3 2KMX 5FL7 2IVP 3C4X 3REU 1SX3 3J16 5T0J 2J9C 1I7L 4GNI 1KP2 6HE4 3UFG 4CYJ 3WHK 2YAA 2IYW 4JXZ 1XKV 3PR4 5LVO 6GWV 3MHY 4DLK 2Y27 5MP9 4O0M 6C3P 4Q5S 2ZDQ 4CO4 6UGD 6NTB 4A8Q 3WV9 4V0U 6HED 1SU2 5KTJ 3LKI 1QRT 3VNU 3K5H 1R10 3LDL 2NT8 6HEC 1KJ8 3SE7 5T0G 4QC2 2J3M 4DXL 1E79 4MB2 4EAG 4WYB 3CRC 1JST 6MSE 5ECK 4OHW 6AB8 1XDP 6I8V 5E84 1GN8 4BE7 2BUP 5TAQ 3O8L 4AUI 4H2Y 6BLK 1YUN 1II0 3WDL 2QRD 6RDG 5YH3 6REF 4CW7 1G5T 2CJM 6RDU 3LQQ 3K0C 5U03 4F6T 3VX4 2PY7 2PZG 3UA2 6FKH 3S1A 1KAZ 6AH4 4X2D 5TAP 5O5W 4USJ 6FVW 5X8B 6PEU 1MIW 1MV5 6MW7 5A99 4EN4 2QB8 1VC9 5FWK 3ETH 6MSM 4DUG 1OJL 3U8X 4WAE 4XWO 5TWV 4FFO 1YTM 5LPA 1HLU 6S47 6RLA 3EFS 1SVM 2R86 6RDP 6P07 3HQO 6N9A 1Q12 3SEZ 4DW1 2W00 5T0C 3CIS 2YJF 4YMV 4A8W 3MN9 5ZXD 1V1B 1R0X 5I4N 4TL7 5OSP 3KE5 4WB6 2J9L 3IKH 6FVY 6CCK 4B9Q 3RU3 3LRR 4O4D 6C3O 5T4Q 2GBL 1HI1 2XSZ 2CCH 6RDC 1YXQ 6FKF 4TQD 1YP3 1CSN 1Q97 5WU4 4QRE 5TA3 5XMK 1NGH 5Z68 3S3T 4BEC 1Z0S 3LQR 4CRM 4FFR 5UJ7 4H4K 6O1V 6MSG 6RE1 5K3J 6MDO 1A5U 6PTO 4J2B 1C0F 6RAL 6REA 5UJM 4CTA 5OIU 4WC6 3QO3 3SUC 5XD3 5OBJ 5D15 4C0B 6RE3 5LXQ 6MSB 1XDN 6JIU 6DEC 3R78 2W5I 3IZA 4H2U 1JJV 5Y0N 3CQD 3SI7 1FQ1 1Y8Q 4B1W 3A5M 4TT3 3LMI 2HS0 6N0T 1ATN 6ASM 5TAL 4P33 6MDP 2QUI 4U07 5GQL 3VEZ 6OJX 6FVU 5D0H 3T0Z 2XZW 3EQB 4A6X 1T44 4EAJ 5COU 2Y3T 6RE6 1VCI 6NHZ 1R9T 2FAQ 6ASY 5E3I 6CMW 6ABM 5G4A 3WT0 1R4N 6RDK 2FGK 2C8V 6RAH 5YZG 5LPY 6IG0 6D5K 3LEV 2V7Q 3MN7 4XTR 6J5J 3B2Q 1TWA 6GFA 6FHS 3WVL 1R8B 2R6T 2YJE 2P9K 4AB3 3CJB 1ESV 6HZM 2PZE 2OAN 6F1T 6JII 6EF1 3EPS 4NDP 6RE4 4WC0 6SC2 3CI5 1RFQ 2ASM 6RDM 5IE2 3UBT 4WZY 1J1Z 6BYR 4XYJ 6V2M 1BCP 3E7E 1PK8 1QRU 4EJ7 1LCU 3R5F 6UGF 6JRS 2Y4I 4ERP 2B6F 5T9V 4M63 3TUT 5TAT 3J94 4XJX 5FWL 3F5M 4EDG 3H39 5XD4 3TA2 6OA9 4A8Y 5XMI 6RE8 6RDL 5K3I 6AEC 5LD1 3ZCB 5DN6 2PZF 3OV7 4QDI 2OH7 4B1V 6FKO 4B2Q 4V02 2QKM 4P1O 3LY6 3BG5 6HE8 4DQW 3EIU 3QUO 4R2L 2OH6 1QZ5 2XJD 2Z08 2YJ4 4O5F 6RDE 4ITM 6P1O 3EHG 4GP7 3A7H 4AW0 4AAQ 3M6G 6IFR 1V3S 3AQN 1XMJ 5AFU 1TQP 1IJJ 1ZFN 2DXT 6H8H 6HBU 1KVK 6I4L 2IA6 6RAM 5ZZB 5NUG 3HAV 3DVL 4N1A 5I9E 1NGG 2X3J 2OGX 5XD1 5DOS 4O7W 3W5O 6DE2 6IMJ 5MQW 4AKG 5V2L 5ETL 4M9Z 6ON2 2Q66 3QXC 2W5G 3QO7 4TU0 2XUL 3IBQ 2PC9 5MVV 3NA3 1ZYD 1H1V 5TAS 4TTQ 6GKD 6JRR 3QB0 1B76 4M9X 6MSH 5VQA 4M3Y 6JIY 5LVP 4EOQ 4CBU 6RDS 6RDH 6RED 3BU5 6J18 4JNE 6RAJ 3NEM 6MDM 2P09 5ZDK 4G5Y 1KP3 6RDO 3X2W 3LF0 6TDY 5WRS 6FM1 6ECH 3MN6 2Q36 4PKG 3M0E 2VYP 6GVC 4AZW 2E5Y 5W5I 4M3R 4U0M 5BPM 5UBH 5BSM 2JAX 2E89 3NCQ 1NSF 5MPA 1J09 4C5C 3M3N 2CG9 2V9J 6H6W 3U4L 4PL7 6RIQ 3D2F 6J19 5HKK 2FGJ 4II3 5DN3 5N9X 4NDO 3WQU 2OLR 4OTS 4KGV 3LGX 4AT8 4TQF 4H0T 4B0S 6REB 1DO0 3V04 3AB8 1HCK 6RAZ 4QQX 6I4G 3DAW 6J17 6N30 2QK4 8ICN 1RYS 3HGM 1NYR 4A8S 3IN5 4JD2 1Y64 4YMU 4A8M 2DDO 2D1K 6PTN 6RDN 6COM 3OS3 6MSJ 5FWM 6RE9 2A40 2VCP 1FMW 6H77 6REU 1TIL 3H1Q 1H4Q 3RRF 3CI1 6RER 4IJM 5SVK 6O2P 1KJ9 4ED4 1LHR 1Z7E 6O78 1X01 4BJR 3V01 3G59 6AAC 6RQC 5MBK 4XW5 5JRJ 6MSK 4FVQ 6NOP 2PXZ 4RDI 2YW2 1RDQ 6FM0 3CYI 3Q60 3VH4 5X6C 4YDS 4D79 1G21 6RAX 6RAI 5F1X 1HP1 5ZTB 4H0X 4RTF 4PWX 6FU2 5TAV 3QNO 3A8W 5YA1 2PHK 4EOM 5CVF 6IQW 4ZGN 2P55 4FUT 1DY3 6RE7 2OH5 4WQ4 3TO3 3WHL 5H67 4EOO 3R1R 1MDU 3H5N 4ZS4 1PX2 6BCX 6H2J 3A5O 6IUC 5MRD 1B8A 1L2T 6GUJ 6TDZ 4NDR 3OPY 5TC3 3FDX 4DTH 6BAA 4KB6 4FWI 4GXR 4Z1M 2J9E 4CYI 2A3Z 1KMN 5MB9 2PBD 3S1Q 1H3E 3E1Y 6M96 4JXX 3W1G 6HA8 1TYQ 1F9A 1PJ4 6H73 2WPD 4ZQX 3CIP 6N2Y 1LOT 4WC4 4RV7 6FKI 5TAU 2IAJ 3C4W 2XCW 5A9P 5SVL 1ATP 4EOJ 1XFA 4JYZ 5WCB 5T4O 5CSH 6RD9 4KR7 5LJ6 3WV8 3UE5 6R4S 4AKI 5OS8 2BBS 1B0U 4OIO 4AW1 5BUR 5EXZ 5LDK 5K8I 4M3T 4XHO 3UQD 4DTL 2Q97 5XJC 1RYR 3PR5 1NGF 3DKC 4M3Z 5TVW 1MJH 6NO7 3C16 1H8H 2R7L 6FVG 6ABL 5L9N 3TU5 3FVQ 3LL5 4DH1 6C0V 6F38 4XVU 3WJQ 4PKI 2IXG 5T4P 2F43 1WUA 4K6R 6IUB 3LKK 3OVB 1VJD 1KXP 1KAX 2VHQ 3J2T 5WNI 1XF9 6GJS 4FI1 1E8X 3RGL 2XTI 3I7V 3HMN 6RE2 6EMA 4A2A 1W7A 1O93 1KO5 4O4F 6REE 2R6X 6JD4 4Z94 3ZCN 1C0G 3RTC 2F02 4UP9 6RET 3ZS7 2OLQ 1QHG 1N56 4H0V 5HTK 4AAS 1TID 5D6J 3GQK 2HMU 2Q7G 4M3W 5I0N 3RTG 3MMV 3H8V 4U1R 1YAG 3TUX 1NGE 5LJ7 6QDV 2EWW 1DEJ 3EKU 4M41 4WQ5 2YJ5 6ERN 1TFW 4NH0 2ZAN 6HE9 5GJC 2NPI 6RDQ 1E24 3DGL 4M9Y 5AXU 4ZIB 3FCC 6EF2 1NSY 4USI 5NBL 5NRO 2VT3 6I4D 5GQI 3RWU 2V52 1OBD 6NUE 2XBP 5X8A 2V51 4FFN 6IEH 2Z1U 6H74 6AAZ 6ILT 1GOL 2C96 4B1X 3DWL 2IJM 2HMP 1Q24 6GK4 4BTJ 6RDR 4WVY 6AAQ 4AT1 6D3R 3ZIA 3UC5 2CJA 6ICZ 4RRV 6RDX 2BBO 6JI0 1MAB 2RD5 5K8F 6FVV 3HZI 3EA0 6GFH 1UF9 3LTA 3NH9 6J5I 1DV2 4OIP 3FCE 5YPU 2GWJ 4CT2 6RAY 1N48 1A0I 4OI4 5ECN 5X9H 3RK1 1YID 2BEK 2PAA 6FZB 3T54 1JWA 6AH5 5CYR 1RGI 2P9S 1O9T 6JBJ 6I7G 5LFK 3LSS 1D9Z 1U5R 5A98 1D4X 3DNT 6I4F 4FO0 4K97 2FF3 6O75 2XJE 1QHH 4AFF 3PP1 2EG2 3CJC 5U99 2ZH6 6AB0 1UEV 5FWP 4FXF 1KH2 5D4C 5D9H 4CB0 5H5K 4HDH 5OSR 3M1F 5CE3 3MEY 6F3A 2Q0D 4PLA 1GTR 3HRC 3TLX 4WB7 2C9C 6NYA 3BUZ 4RX6 2V92 5ACK 1WKL 4GY2 6RD4 5GQJ 5MWL 6GKM 4XBR 5YEC 6D5I 5LIL 5EWG 5SVP 2HIX 5ZUA 6JD5 6NOO 6PZ9 6AAD 6AAN 1VJC 4S1L 5UDK 4FHX 5YH2 1AYL 4WB8 4HNV 4AI6 2FGH 4A07 2Q31 2FXU 5DRD 5EXY 4BIV 5G5X 4WTV 3V2U 4LYA 3FFK 5ETN 3EKS 3QUN 3HNE 6RAG 6IEG 3W2W 3QAM 4F93 1S9I 1N75 1OS1 1NMD 5YUD 4MWH 1QHX 5GQM 3FPB 1N77 1QMZ 6DDZ 1GY3 4QNR 5TF7 1ESQ 4OTV 4FG8 4H03 1H1W 2ZSF 2JK8 4IFE 4RQK 1YVN 4RQV 1A82 4CT1 5UB7 6GX4 4FFM 4DX2 5ECQ 4FWM 3RTE 4QF5 5C3V 5DK4 2CBZ 3LTC 3FHY 5FV0 2CV1 5TT6 3X2U 5HNV 3FZF 4AN3 3LL3 3W3D 5AFT 1ASZ 6E0O 5M7N 2R6G 2BIY 3HRF 1NM1 1Y8P 3C5E 3GAI 3PGK 5XD2 3SJH 3CHW 5IT5 3GNI 1S22 3ZC7 2O0H 3E8N 4HUT 2X0Q 6RDJ 3KEU 4DIN 5OFB 4FG9 3G6V 2Q0R 2GNK 3A8T 3TUV 2HF4 4FF3 1XEX 1P8Z 3GAH 3SL2 1U5V 6H8B 3QAL 5X1Q 5MW8 1QRS 4WB5 3PJR 6PZI 5TGC 3IE7 5ZZA 3UB5 6GU5 2IXE 5UBO 4CBX 6FVF 4M42 4XX9 1F2U 3HBT 5LQX 1MA9 2ARU 1MAU 2PNN 3A5N 1EQY 5LDP 1XNG 6RKA 3REP 5Z6R 2GWK 6RAF 1M83 3DV3 5EKD 1JI0 1NLV 1AQ2 2ASO 7AT1 6ABK 4J2E 5EP4 2R9V 6I7K 4K8O 5W81 1B38 3MN5 6ILS 6MM2 4M3U 4H0Y 4USW 5D1O 4CBW 6D5X 2Z02 3DY7 3JAY 3GAJ 3FKQ 1J7K 6RDI 2ASP 6I4H 3KMW 5LQY 6SYT 1Y56 4FG7 4X6R 6MBN 5ECH 2PAV 5OTR 4WZ6 4GT3 5EOU 6FML 2CCI 1E4G 6FCT 4B1Y 4S1K 3X2V 5KOY 5SVM 3BLQ 3Q53 1S9J 3J8Y 5CKP 4FF2 5J1T 2A41 3TW3 4CI6 1TWH 2ZT7 1N5I 5YEE 6AT2 1B39 4RH7 4HOT 4O4E 6MT9 6TZ2 3FJQ 5CU6 6NHX 6MVE 4X35 6GRG 6GWB 2NVU 1OL6 6AAP 1ZAO 6ASI 5XZ9 6P1S 4M3X 3AR4 6RAK 2HVY 6AAO 2FF6
ATR	4KNE 2HK9 6C7L 2IZ1 4KLX 3FWN 1AFL 3V0T 4KM0 3V0S 2IZ0 6C75 4KM2 1P77 1RA8
BA3	3RS9 1VHT 3RQQ

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: 25L File name: alatis_output_compound.sdf

Citation:

Disclaimer:

Contact:

Submission ID: 25L
File name: alatis_output_compound.sdf