Structure of PDB 1utt Chain A Binding Site BS01 |
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| Ligand ID | CP8 |
| InChI | InChI=1S/C19H20N2O4S/c1-20-17-8-7-15(9-16(17)13-26(20,23)24)18-11-21(19(22)12-25-18)10-14-5-3-2-4-6-14/h2-9,18H,10-13H2,1H3/t18-/m1/s1 |
| InChIKey | CIUMOGWIMXNXSQ-GOSISDBHSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | C[N@@]1c2ccc(cc2CS1(=O)=O)[C@H]3CN(C(=O)CO3)Cc4ccccc4 | | CACTVS 3.341 | CN1c2ccc(cc2C[S]1(=O)=O)[CH]3CN(Cc4ccccc4)C(=O)CO3 | | ACDLabs 10.04 | O=C2N(Cc1ccccc1)CC(OC2)c3cc4c(cc3)N(C)S(=O)(=O)C4 | | OpenEye OEToolkits 1.5.0 | CN1c2ccc(cc2CS1(=O)=O)C3CN(C(=O)CO3)Cc4ccccc4 | | CACTVS 3.341 | CN1c2ccc(cc2C[S]1(=O)=O)[C@H]3CN(Cc4ccccc4)C(=O)CO3 |
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| Formula | C19 H20 N2 O4 S |
| Name | 2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL) ETHYL-4-(4'-ETHOXY [1,1'-BIPHENYL]-4-YL)-4-OXOBUTANOIC ACID;
CP-271485;
(6R)-4-BENZYL-6-(1-METHYL-2,2-DIOXIDO-1,3-DIHYDRO-2,1-BENZISOTHIAZOL-5-YL)MORPHOLIN-3-ONE |
| ChEMBL | |
| DrugBank | DB02118 |
| ZINC |
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| PDB chain | 1utt Chain A Residue 1266
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