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BioLiP

PDB CCD ID: P4A
Number of entries in BioLiP: 3
Chemical formula: C17 H16 N2 O3
InChI: InChI=1S/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19)
InChIKey: GSBFARPNIZUMHA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccc(cc1)c2c(C)[nH]nc2c3ccc(O)cc3O
ACDLabs 10.04Oc3ccc(c2nnc(c2c1ccc(OC)cc1)C)c(O)c3
OpenEye OEToolkits 1.5.0Cc1c(c(n[nH]1)c2ccc(cc2O)O)c3ccc(cc3)OC
Name:4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol;
3-(2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-5-methyl-1h-pyrazole
ChEMBL: CHEMBL192894
DrugBank: DB08356
ZINC: ZINC000004641406
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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