Structure of PDB 4qmc Chain A Binding Site BS01 |
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| Ligand ID | BSO |
| InChI | InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-,17-/m0/s1 |
| InChIKey | KCSKCIQYNAOBNQ-OKPRWBIXSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | C1C2C(C(S1=O)CCCCC(=O)O)NC(=O)N2 | | CACTVS 3.341 | OC(=O)CCCC[CH]1[CH]2NC(=O)N[CH]2C[S]1=O | | ACDLabs 10.04 | O=S2CC1NC(=O)NC1C2CCCCC(=O)O | | OpenEye OEToolkits 1.5.0 | C1[C@H]2[C@@H]([C@@H]([S@]1=O)CCCCC(=O)O)NC(=O)N2 | | CACTVS 3.341 | OC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2C[S@]1=O |
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| Formula | C10 H16 N2 O4 S |
| Name | BIOTIN-D-SULFOXIDE;
5-[(3AR,4R,6AS)-5-OXIDO-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOIC ACID |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000005192442
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| PDB chain | 4qmc Chain A Residue 202
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