Structure of PDB 2r38 Chain A Binding Site BS01 |
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| Ligand ID | G4G |
| InChI | InChI=1S/C32H33N5O6S2/c33-31(38)25-11-15-27(16-12-25)44(40,41)36(21-23-7-3-1-4-8-23)29-19-35-20-30(29)37(22-24-9-5-2-6-10-24)45(42,43)28-17-13-26(14-18-28)32(34)39/h1-18,29-30,35H,19-22H2,(H2,33,38)(H2,34,39)/t29-,30-/m0/s1 |
| InChIKey | SSQKDDJMCKLBOH-KYJUHHDHSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[C@H]3CNC[C@@H]3N(Cc4ccccc4)[S](=O)(=O)c5ccc(cc5)C(N)=O | | CACTVS 3.341 | NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[CH]3CNC[CH]3N(Cc4ccccc4)[S](=O)(=O)c5ccc(cc5)C(N)=O | | OpenEye OEToolkits 1.5.0 | c1ccc(cc1)CN(C2CNCC2N(Cc3ccccc3)S(=O)(=O)c4ccc(cc4)C(=O)N)S(=O)(=O)c5ccc(cc5)C(=O)N | | OpenEye OEToolkits 1.5.0 | c1ccc(cc1)CN([C@H]2CNC[C@@H]2N(Cc3ccccc3)S(=O)(=O)c4ccc(cc4)C(=O)N)S(=O)(=O)c5ccc(cc5)C(=O)N | | ACDLabs 10.04 | O=S(=O)(N(C3C(N(Cc1ccccc1)S(=O)(=O)c2ccc(C(=O)N)cc2)CNC3)Cc4ccccc4)c5ccc(C(=O)N)cc5 |
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| Formula | C32 H33 N5 O6 S2 |
| Name | 4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBENZAMIDE |
| ChEMBL | CHEMBL1188505 |
| DrugBank | |
| ZINC | ZINC000024903340
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| PDB chain | 2r38 Chain B Residue 2501
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