Structure of PDB 4y6d Chain A Binding Site BS01 |
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| Ligand ID | 48U |
| InChI | InChI=1S/C19H19ClFN3O4S2/c1-23(2)18(25)12-3-5-16(14(21)11-12)24-9-7-15(19(24)26)22-30(27,28)10-8-13-4-6-17(20)29-13/h3-6,8,10-11,15,22H,7,9H2,1-2H3/b10-8+/t15-/m0/s1 |
| InChIKey | YVFKLOGRKAMHKF-HQPKTYMTSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CN(C)C(=O)c1ccc(N2CC[C@H](N[S](=O)(=O)\C=C\c3sc(Cl)cc3)C2=O)c(F)c1 | | CACTVS 3.385 | CN(C)C(=O)c1ccc(N2CC[CH](N[S](=O)(=O)C=Cc3sc(Cl)cc3)C2=O)c(F)c1 | | OpenEye OEToolkits 1.9.2 | CN(C)C(=O)c1ccc(c(c1)F)N2CCC(C2=O)NS(=O)(=O)C=Cc3ccc(s3)Cl | | OpenEye OEToolkits 1.9.2 | CN(C)C(=O)c1ccc(c(c1)F)N2CC[C@@H](C2=O)NS(=O)(=O)/C=C/c3ccc(s3)Cl | | ACDLabs 12.01 | Clc3sc(/C=C/S(=O)(=O)NC2C(=O)N(c1ccc(C(=O)N(C)C)cc1F)CC2)cc3 |
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| Formula | C19 H19 Cl F N3 O4 S2 |
| Name | 4-[(3S)-3-({[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}amino)-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide;
GTC000101 |
| ChEMBL | CHEMBL607085 |
| DrugBank | |
| ZINC | ZINC000045387787
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| PDB chain | 4y6d Chain A Residue 301
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