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BioLiP

PDB CCD ID: 3J1
Number of entries in BioLiP: 1
Chemical formula: C19 H16 N4 O2
InChI: InChI=1S/C19H16N4O2/c1-23-10-15(9-20-23)12-5-7-13(8-6-12)18-21-17-14(11-24)3-2-4-16(17)19(25)22-18/h2-10,24H,11H2,1H3,(H,21,22,25)
InChIKey: QFGWEEXXBWEZBP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cn1cc(cn1)c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO
CACTVS 3.385Cn1cc(cn1)c2ccc(cc2)C3=Nc4c(CO)cccc4C(=O)N3
ACDLabs 12.01O=C1c4cccc(c4N=C(N1)c3ccc(c2cn(nc2)C)cc3)CO
Name:8-(hydroxymethyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]quinazolin-4(3H)-one
ZINC: ZINC000230471281
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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