Structure of PDB 1ij8 Chain B Binding Site BS01 |
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| Ligand ID | BNI |
| InChI | InChI=1S/C16H20N4O4S/c21-14(17-10-5-7-11(8-6-10)20(23)24)4-2-1-3-13-15-12(9-25-13)18-16(22)19-15/h5-8,12-13,15H,1-4,9H2,(H,17,21)(H2,18,19,22)/t12-,13-,15-/m0/s1 |
| InChIKey | PORZMUYPQKOFQY-YDHLFZDLSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | c1cc(ccc1NC(=O)CCCCC2C3C(CS2)NC(=O)N3)[N+](=O)[O-] | | ACDLabs 10.04 | O=C1NC2C(SCC2N1)CCCCC(=O)Nc3ccc([N+]([O-])=O)cc3 | | CACTVS 3.341 | [O-][N+](=O)c1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc1 | | OpenEye OEToolkits 1.5.0 | c1cc(ccc1NC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)[N+](=O)[O-] | | CACTVS 3.341 | [O-][N+](=O)c1ccc(NC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)cc1 |
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| Formula | C16 H20 N4 O4 S |
| Name | 5-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-6-YL)-PENTANOIC ACID (4-NITRO-PHENYL)-AMIDE;
BIOTINYL P-NITROANILINE |
| ChEMBL | |
| DrugBank | DB03549 |
| ZINC | ZINC000006535889
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| PDB chain | 1ij8 Chain B Residue 502
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