Structure of PDB 2r43 Chain A Binding Site BS01 |
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| Ligand ID | G3G |
| InChI | InChI=1S/C30H33N5O4S2/c31-25-11-15-27(16-12-25)40(36,37)34(21-23-7-3-1-4-8-23)29-19-33-20-30(29)35(22-24-9-5-2-6-10-24)41(38,39)28-17-13-26(32)14-18-28/h1-18,29-30,33H,19-22,31-32H2/t29-,30-/m0/s1 |
| InChIKey | XDDOZTWMJWWMBF-KYJUHHDHSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | c1ccc(cc1)CN([C@H]2CNC[C@@H]2N(Cc3ccccc3)S(=O)(=O)c4ccc(cc4)N)S(=O)(=O)c5ccc(cc5)N | | CACTVS 3.341 | Nc1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[C@H]3CNC[C@@H]3N(Cc4ccccc4)[S](=O)(=O)c5ccc(N)cc5 | | OpenEye OEToolkits 1.5.0 | c1ccc(cc1)CN(C2CNCC2N(Cc3ccccc3)S(=O)(=O)c4ccc(cc4)N)S(=O)(=O)c5ccc(cc5)N | | ACDLabs 10.04 | O=S(=O)(N(C3C(N(Cc1ccccc1)S(=O)(=O)c2ccc(N)cc2)CNC3)Cc4ccccc4)c5ccc(N)cc5 | | CACTVS 3.341 | Nc1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[CH]3CNC[CH]3N(Cc4ccccc4)[S](=O)(=O)c5ccc(N)cc5 |
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| Formula | C30 H33 N5 O4 S2 |
| Name | N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO-N-BENZYLBENZENESULFONAMIDE) |
| ChEMBL | CHEMBL1196641 |
| DrugBank | |
| ZINC | ZINC000016052403
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| PDB chain | 2r43 Chain B Residue 2501
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