Structure of PDB 3h4v Chain E Binding Site BS02 |
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| Ligand ID | DVP |
| InChI | InChI=1S/C21H24N8O3/c1-32-20(31)13-6-8-29(9-7-13)19(30)12-2-4-14(5-3-12)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-5,11,13,24H,6-10H2,1H3,(H4,22,23,25,27,28) |
| InChIKey | NYNAFINLHQEHKU-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)NCc3cnc4c(n3)c(nc(n4)N)N | | CACTVS 3.341 | COC(=O)C1CCN(CC1)C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2 | | ACDLabs 10.04 | O=C(c3ccc(NCc1nc2c(nc1)nc(nc2N)N)cc3)N4CCC(C(=O)OC)CC4 |
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| Formula | C21 H24 N8 O3 |
| Name | METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE;
1-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYL}-PIPERIDINE-4-CARBOXYLIC ACID METHYL ESTER |
| ChEMBL | CHEMBL1232399 |
| DrugBank | DB07689 |
| ZINC | ZINC000053683152
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| PDB chain | 3h4v Chain E Residue 301
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| Catalytic site (original residue number in PDB) |
R17 D181 Y194 |
| Catalytic site (residue number reindexed from 1) |
R12 D159 Y172 |
| Enzyme Commision number |
1.5.1.33: pteridine reductase. |
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