Structure of PDB 1kvl Chain B Binding Site BS01 |
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| Ligand ID | THN |
| InChI | InChI=1S/C14H14N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,10-11H,1,5-6H2,(H,15,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1 |
| InChIKey | VBBNCGUNWSPHOY-QWRGUYRKSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | C=C1CSC(=NC1C(=O)O)C(C(=O)O)NC(=O)Cc2cccs2 | | CACTVS 3.341 | OC(=O)[CH](NC(=O)Cc1sccc1)C2=N[CH](C(O)=O)C(=C)CS2 | | CACTVS 3.341 | OC(=O)[C@@H](NC(=O)Cc1sccc1)C2=N[C@H](C(O)=O)C(=C)CS2 | | ACDLabs 10.04 | O=C(O)C(NC(=O)Cc1sccc1)C2=NC(C(=C)\CS2)C(=O)O | | OpenEye OEToolkits 1.5.0 | C=C1CSC(=NC1C(=O)O)[C@@H](C(=O)O)NC(=O)Cc2cccs2 |
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| Formula | C14 H14 N2 O5 S2 |
| Name | 2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METHYLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID;
HYDROLYZED CEPHALOTHIN |
| ChEMBL | |
| DrugBank | DB08623 |
| ZINC | ZINC000006293333
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| PDB chain | 1kvl Chain B Residue 372
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