Structure of PDB 8vqq Chain A Binding Site BS01 |
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| Ligand ID | A1ADC |
| InChI | InChI=1S/C23H28ClFN4O3S/c1-27(2)19-10-11-29(15-19)33(25,31)26-18-8-9-20(21(24)14-18)23(30)28-12-13-32-22(16-28)17-6-4-3-5-7-17/h3-9,14,19,22H,10-13,15-16H2,1-2H3/t19-,22+,33+/m0/s1 |
| InChIKey | BERGFUUTFFRLQM-ADUORFRMSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CN(C)[C@H]1CCN(C1)[S@@](=Nc2ccc(c(c2)Cl)C(=O)N3CCO[C@H](C3)c4ccccc4)(=O)F | | OpenEye OEToolkits 2.0.7 | CN(C)C1CCN(C1)S(=Nc2ccc(c(c2)Cl)C(=O)N3CCOC(C3)c4ccccc4)(=O)F | | CACTVS 3.385 | CN(C)[CH]1CCN(C1)[S](F)(=O)=Nc2ccc(c(Cl)c2)C(=O)N3CCO[CH](C3)c4ccccc4 | | CACTVS 3.385 | CN(C)[C@H]1CCN(C1)[S@](F)(=O)=Nc2ccc(c(Cl)c2)C(=O)N3CCO[C@H](C3)c4ccccc4 | | ACDLabs 12.01 | O=C(N1CC(OCC1)c1ccccc1)c1ccc(N=S(F)(=O)N2CCC(C2)N(C)C)cc1Cl |
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| Formula | C23 H28 Cl F N4 O3 S |
| Name | [2-chloranyl-4-[[[(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]-fluoranyl-oxidanylidene-$l^{5}-sulfanyl]amino]phenyl]-[(2~{S})-2-phenylmorpholin-4-yl]methanone |
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| PDB chain | 8vqq Chain A Residue 401
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