Structure of PDB 1v3x Chain A Binding Site BS03 |
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| Ligand ID | D76 |
| InChI | InChI=1S/C23H24ClN5O4S2/c1-27-7-6-18-20(13-27)34-22(26-18)23(31)29-9-8-28(12-19(29)21(25)30)35(32,33)17-5-3-14-10-16(24)4-2-15(14)11-17/h2-5,10-11,19H,6-9,12-13H2,1H3,(H2,25,30)/t19-/m1/s1 |
| InChIKey | OVHHNKPYYVQCLN-LJQANCHMSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | CN1CCc2nc(sc2C1)C(=O)N3CCN(C[CH]3C(N)=O)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4 | | ACDLabs 10.04 | Clc2ccc1cc(ccc1c2)S(=O)(=O)N5CC(C(=O)N)N(C(=O)c3nc4c(s3)CN(CC4)C)CC5 | | OpenEye OEToolkits 1.5.0 | C[N@@]1CCc2c(sc(n2)C(=O)N3CC[N@](C[C@@H]3C(=O)N)S(=O)(=O)c4ccc5cc(ccc5c4)Cl)C1 | | CACTVS 3.341 | CN1CCc2nc(sc2C1)C(=O)N3CCN(C[C@@H]3C(N)=O)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4 | | OpenEye OEToolkits 1.5.0 | CN1CCc2c(sc(n2)C(=O)N3CCN(CC3C(=O)N)S(=O)(=O)c4ccc5cc(ccc5c4)Cl)C1 |
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| Formula | C23 H24 Cl N5 O4 S2 |
| Name | (2R)-4-[(6-CHLORO-2-NAPHTHYL)SULFONYL]-1-[(5-METHYL-4,5,6,7-TETRAHYDRO[1,3]THIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL]PIPERAZ INE-2-CARBOXAMIDE;
1-[6-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO(5,4-C)PYRIDIN-2-YL] CARBONYL-2-CARBAMOYL-4-(6-CHLORONAPHTH-2-YLSULPHONYL)PIPERAZINE |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000014113888
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| PDB chain | 1v3x Chain A Residue 700
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