Structure of PDB 2wip Chain C Binding Site BS01 |
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Ligand ID | P49 |
InChI | InChI=1S/C17H15N5O2/c1-22-15-12(14(21-22)16(23)24)8-7-10-9-18-17(20-13(10)15)19-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,23,24)(H,18,19,20) |
InChIKey | ZOBRPBVIEUWYJR-UHFFFAOYSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 1.6.1 | Cn1c-2c(c(n1)C(=O)O)CCc3c2nc(nc3)Nc4ccccc4 | ACDLabs 10.04 | O=C(O)c2nn(c3c1nc(ncc1CCc23)Nc4ccccc4)C | CACTVS 3.352 | Cn1nc(C(O)=O)c2CCc3cnc(Nc4ccccc4)nc3c12 |
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Formula | C17 H15 N5 O2 |
Name | 1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid |
ChEMBL | CHEMBL1098060 |
DrugBank | DB08355 |
ZINC | ZINC000039001795
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PDB chain | 2wip Chain C Residue 1297
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