Structure of PDB 2nvc Chain A Binding Site BS02 |
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| Ligand ID | ITA |
| InChI | InChI=1S/C16H11NO9S/c18-11(19)6-17-15(22)13-9-4-2-1-3-8(9)5-10(14(13)27(17,24)25)16(23)26-7-12(20)21/h1-5H,6-7H2,(H,18,19)(H,20,21) |
| InChIKey | IXLBOIRSEDMRPI-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | OC(=O)COC(=O)c1cc2ccccc2c3C(=O)N(CC(O)=O)[S](=O)(=O)c13 | | OpenEye OEToolkits 1.5.0 | c1ccc2c(c1)cc(c3c2C(=O)N(S3(=O)=O)CC(=O)O)C(=O)OCC(=O)O | | ACDLabs 10.04 | O=C(O)COC(=O)c2cc1ccccc1c3c2S(=O)(=O)N(C3=O)CC(=O)O |
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| Formula | C16 H11 N O9 S |
| Name | {4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID;
2-CARBOXYMETHYL-1,3,3-TRIOXO-1,2-DIHYDRONAPHTHO[ 1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID CARBOXYMETHYL ESTER |
| ChEMBL | |
| DrugBank | DB07999 |
| ZINC | ZINC000011536145
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| PDB chain | 2nvc Chain A Residue 600
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