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BioLiP

PDB CCD ID: P49
Number of entries in BioLiP: 2
Chemical formula: C17 H15 N5 O2
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:
SoftwareSMILES
OpenEye OEToolkits 1.6.1Cn1c-2c(c(n1)C(=O)O)CCc3c2nc(nc3)Nc4ccccc4
ACDLabs 10.04O=C(O)c2nn(c3c1nc(ncc1CCc23)Nc4ccccc4)C
CACTVS 3.352Cn1nc(C(O)=O)c2CCc3cnc(Nc4ccccc4)nc3c12
Name:1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid
ChEMBL: CHEMBL1098060
DrugBank: DB08355
ZINC: ZINC000039001795
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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