Structure of PDB 4hwp Chain A Binding Site BS02 |
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| Ligand ID | X16 |
| InChI | InChI=1S/C19H21N5O4S/c1-10(25)17(20)19(26)24-29(27,28)14-5-3-4-12(8-14)13-6-7-15-16(9-13)22-11(2)23-18(15)21/h3-10,17,25H,20H2,1-2H3,(H,24,26)(H2,21,22,23)/t10-,17+/m1/s1 |
| InChIKey | CTJLRNBGVURJQO-QGHHPUGFSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.370 | C[CH](O)[CH](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)nc(C)nc3c2 | | CACTVS 3.370 | C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)nc(C)nc3c2 | | ACDLabs 12.01 | O=C(NS(=O)(=O)c3cccc(c2ccc1c(nc(nc1N)C)c2)c3)C(N)C(O)C | | OpenEye OEToolkits 1.7.6 | Cc1nc2cc(ccc2c(n1)N)c3cccc(c3)S(=O)(=O)NC(=O)C(C(C)O)N | | OpenEye OEToolkits 1.7.6 | Cc1nc2cc(ccc2c(n1)N)c3cccc(c3)S(=O)(=O)NC(=O)[C@H]([C@@H](C)O)N |
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| Formula | C19 H21 N5 O4 S |
| Name | N-{[3-(4-amino-2-methylquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide |
| ChEMBL | CHEMBL2311921 |
| DrugBank | |
| ZINC | ZINC000095593342
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| PDB chain | 4hwp Chain A Residue 702
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