Structure of PDB 3ndv Chain B Binding Site BS01 |
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| Ligand ID | AIC |
| InChI | InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 |
| InChIKey | AVKUERGKIZMTKX-NJBDSQKTSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 10.04 | O=C(O)C2N3C(=O)C(NC(=O)C(c1ccccc1)N)C3SC2(C)C | | OpenEye OEToolkits 1.5.0 | CC1(C(N2C(S1)C(C2=O)NC(=O)C(c3ccccc3)N)C(=O)O)C | | CACTVS 3.341 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O | | OpenEye OEToolkits 1.5.0 | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C | | CACTVS 3.341 | CC1(C)S[CH]2[CH](NC(=O)[CH](N)c3ccccc3)C(=O)N2[CH]1C(O)=O |
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| Formula | C16 H19 N3 O4 S |
| Name | (2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID;
AMPICILLIN;
D(-)-ALPHA-AMINOBENZYLPENICILLIN;
6-[D(-)-ALPHA-AMINOPHENYLLACETAMIDO]PENICILLANIC ACID |
| ChEMBL | CHEMBL174 |
| DrugBank | DB00415 |
| ZINC | ZINC000003830218
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| PDB chain | 3ndv Chain B Residue 376
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