(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: UQ5
File name: alatis_output_compound.sdf
|
Formula: C34H50O4 Compound mass: 522.7563999999993 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.38
- Compound probability: 0.61
List of identified carbohydrate fragments:
-
C2H3
Fragment probability: 0.38
Fragment mass: 55.098099999999995
Fragment main chain atoms: [1, 24]
Fragment all atoms: [1, 39, 40, 41, 24]
-
C2H3
Fragment probability: 0.38
Fragment mass: 55.098099999999995
Fragment main chain atoms: [2, 24]
Fragment all atoms: [2, 42, 43, 44, 24]
-
C2H3
Fragment probability: 0.38
Fragment mass: 54.090199999999996
Fragment main chain atoms: [3, 25]
Fragment all atoms: [3, 45, 46, 47, 25]
-
C2H3
Fragment probability: 0.38
Fragment mass: 54.090199999999996
Fragment main chain atoms: [4, 26]
Fragment all atoms: [4, 48, 49, 50, 26]
-
C2H3
Fragment probability: 0.38
Fragment mass: 54.090199999999996
Fragment main chain atoms: [5, 27]
Fragment all atoms: [5, 51, 52, 53, 27]
-
C2H3
Fragment probability: 0.38
Fragment mass: 54.090199999999996
Fragment main chain atoms: [6, 28]
Fragment all atoms: [6, 54, 55, 56, 28]
-
C4H5
Fragment probability: 0.31
Fragment mass: 69.1246
Fragment main chain atoms: [14, 24]
Fragment all atoms: [14, 74, 10, 66, 67, 15, 75, 76, 24]
-
C4H5
Fragment probability: 0.31
Fragment mass: 68.1167
Fragment main chain atoms: [16, 25]
Fragment all atoms: [16, 77, 11, 68, 69, 17, 78, 79, 25]
-
C4H5
Fragment probability: 0.31
Fragment mass: 68.1167
Fragment main chain atoms: [18, 26]
Fragment all atoms: [18, 80, 12, 70, 71, 19, 81, 82, 26]
-
C4H5
Fragment probability: 0.31
Fragment mass: 68.1167
Fragment main chain atoms: [20, 27]
Fragment all atoms: [20, 83, 13, 72, 73, 21, 84, 85, 27]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| UQ5 | 4G74 4G73 2GMH |
| U10 | 2BNP 1RZH 1Z9K 1DV3 2HJ6 3DTA 4H99 3V3Z 2HG9 1OGV 4IN6 1S00 4LWY 4RCR 1RVJ 4N7K 1DS8 2UX4 2HHK 1JGY 3DTR 1K6N 1FNP 1K6L 3DU3 1PSS 2GNU 1AIJ 1E14 2HIT 2BCC 3ZUM 1YF6 2J8C 2GMR 1Z9J 1F6N 6Q9E 1JGW 1JGZ 1M3X 4HBH 1RQK 1FNQ 2UXL 2HG3 1E6D 1RY5 1AIG 4IN5 1MPS 2UWU 1QOV 4V9G 1DV6 3ZUW 4N7L 5V33 3V3Y 1PST 2UWS 2JJ0 1BCC 3KP9 4IN7 3DTS 2UXM 1PCR 1RZZ 3DSY 1L9B 1RGN 4HBJ 2HH1 2J8D 2BOZ 4JC9 4NV2 1L9J 2BNS 4H9L 4TQQ 4NV6 2UXK 3I4D 1RG5 2UX5 4U3F 2UXJ 5LSE 2WX5 1JH0 2UWV 1UMX 5LRI 4JCB 2UWT 3DUQ 1YST 1JGX 1KBY 2UWW 2JIY 4NV5 3DU2 2UX3 |
| UQ2 | 2UWU 2K74 2UWT 1R2C 2PRC 1SQV 2QJY 1SQX 2UX5 4GAV 1NTZ 2UXM 2UWS 2UXJ 1NEK 2UXK 2UWW 2UWV 1SQQ 2UX4 2UX3 2UXL |
| UQ | 3L74 2A06 1PP9 3CWB 3L75 3H1J 3L71 1YQ4 3L72 3L70 2RCR 3H1K 3H1H 3L73 3TGU 1YQ3 |
| UQ9 | 3T6D 3T6E 6RFR 6ET5 |
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
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