Structure of PDB 5swh Chain A Binding Site BS01 |
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| Ligand ID | 71D |
| InChI | InChI=1S/C22H25ClN6O2/c1-13(2)28-22(30)15(11-24)10-17-18(14-4-6-16(23)7-5-14)19-20(25)26-12-27-21(19)29(17)8-9-31-3/h4-7,12-13,15H,8-10H2,1-3H3,(H,28,30)(H2,25,26,27)/t15-/m1/s1 |
| InChIKey | GWOKLTYKEJQNOY-OAHLLOKOSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.5 | CC(C)NC(=O)[C@H](Cc1c(c2c(ncnc2n1CCOC)N)c3ccc(cc3)Cl)C#N | | CACTVS 3.385 | COCCn1c(C[CH](C#N)C(=O)NC(C)C)c(c2ccc(Cl)cc2)c3c(N)ncnc13 | | ACDLabs 12.01 | c3nc(c1c(n(CCOC)c(c1c2ccc(Cl)cc2)CC(C#N)C(NC(C)C)=O)n3)N | | OpenEye OEToolkits 2.0.5 | CC(C)NC(=O)C(Cc1c(c2c(ncnc2n1CCOC)N)c3ccc(cc3)Cl)C#N | | CACTVS 3.385 | COCCn1c(C[C@H](C#N)C(=O)NC(C)C)c(c2ccc(Cl)cc2)c3c(N)ncnc13 |
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| Formula | C22 H25 Cl N6 O2 |
| Name | (2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)propanami de;
Rao-IV-151, bound form |
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| PDB chain | 5swh Chain A Residue 600
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