Structure of PDB 1jwt Chain A Binding Site BS01 |
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| Ligand ID | BLI |
| InChI | InChI=1S/C22H32N6O5S/c23-22(25-31)26-10-8-16(9-11-26)12-24-21(30)19-7-6-18-13-27(14-20(29)28(18)19)34(32,33)15-17-4-2-1-3-5-17/h1-5,16,18-19,31H,6-15H2,(H2,23,25)(H,24,30)/t18-,19-/m0/s1 |
| InChIKey | DHTSUHWLPAEEQB-OALUTQOASA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | c1ccc(cc1)CS(=O)(=O)[N@]2C[C@@H]3CC[C@H](N3C(=O)C2)C(=O)NCC4CCN(CC4)C(=NO)N | | CACTVS 3.341 | NC(=NO)N1CC[CH](CC1)CNC(=O)[CH]2CC[CH]3CN(CC(=O)N23)[S](=O)(=O)Cc4ccccc4 | | CACTVS 3.341 | NC(=N/O)/N1CC[C@@H](CC1)CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)[S](=O)(=O)Cc4ccccc4 | | OpenEye OEToolkits 1.5.0 | c1ccc(cc1)CS(=O)(=O)N2CC3CCC(N3C(=O)C2)C(=O)NCC4CCN(CC4)C(=NO)N | | ACDLabs 10.04 | O=S(=O)(N3CC(=O)N2C(C(=O)NCC1CCN(C(=N\O)/N)CC1)CCC2C3)Cc4ccccc4 |
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| Formula | C22 H32 N6 O5 S |
| Name | 4-OXO-2-PHENYLMETHANESULFONYL-OCTAHYDRO-PYRROLO[1,2-A]PYRAZINE-6-CARBOXYLIC ACID [1-(N-HYDROXYCARBAMIMIDOYL)-PIPERIDIN-4-YLMETHYL]-AMIDE |
| ChEMBL | CHEMBL18136 |
| DrugBank | DB02723 |
| ZINC | ZINC000015627006
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| PDB chain | 1jwt Chain A Residue 300
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