Structure of PDB 1swk Chain A Binding Site BS01 |
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| Ligand ID | BTN |
| InChI | InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 |
| InChIKey | YBJHBAHKTGYVGT-ZKWXMUAHSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | OC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12 | | CACTVS 3.385 | OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 | | ACDLabs 12.01 | O=C1NC2C(SCC2N1)CCCCC(=O)O | | OpenEye OEToolkits 1.7.6 | C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2 | | OpenEye OEToolkits 1.7.6 | C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 |
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| Formula | C10 H16 N2 O3 S |
| Name | BIOTIN |
| ChEMBL | CHEMBL857 |
| DrugBank | DB00121 |
| ZINC | ZINC000035024346
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| PDB chain | 1swk Chain A Residue 5100
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