Structure of PDB 4d9t Chain A Binding Site BS01 |
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| Ligand ID | 0JG |
| InChI | InChI=1S/C21H21N5O3/c1-13-4-6-14(7-5-13)17-16(10-15(11-22)21(28)29-2)26(8-3-9-27)20-18(17)19(23)24-12-25-20/h3-8,12,15,27H,9-10H2,1-2H3,(H2,23,24,25)/b8-3+/t15-/m0/s1 |
| InChIKey | ZJERBAYUHUAUBE-GZTQLTBSSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | Cc1ccc(cc1)c2c(n(c3c2c(ncn3)N)C=CCO)CC(C#N)C(=O)OC | | OpenEye OEToolkits 1.7.6 | Cc1ccc(cc1)c2c(n(c3c2c(ncn3)N)/C=C/CO)C[C@@H](C#N)C(=O)OC | | CACTVS 3.370 | COC(=O)[C@@H](Cc1n(/C=C/CO)c2ncnc(N)c2c1c3ccc(C)cc3)C#N | | ACDLabs 12.01 | O=C(OC)C(C#N)Cc2c(c1c(ncnc1n2/C=C/CO)N)c3ccc(cc3)C | | CACTVS 3.370 | COC(=O)[CH](Cc1n(C=CCO)c2ncnc(N)c2c1c3ccc(C)cc3)C#N |
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| Formula | C21 H21 N5 O3 |
| Name | methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropanoate;
(E)-methyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000095921125
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| PDB chain | 4d9t Chain A Residue 900
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