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BioLiP

PDB CCD ID: WKN
Number of entries in BioLiP: 1
Chemical formula: C17 H16 N2 O2
InChI: InChI=1S/C17H16N2O2/c1-12-7-8-13(9-14-11-17(20)19-18-14)10-16(12)21-15-5-3-2-4-6-15/h2-8,10-11H,9H2,1H3,(H2,18,19,20)
InChIKey: GPXFNGBPPBGNJG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(Cc2cc(O)[nH]n2)cc1Oc3ccccc3
OpenEye OEToolkits 2.0.7Cc1ccc(cc1Oc2ccccc2)Cc3cc([nH]n3)O
ACDLabs 12.01Cc1ccc(cc1Oc1ccccc1)Cc1cc(O)[NH]n1
Name:3-[(4-methyl-3-phenoxyphenyl)methyl]-1H-pyrazol-5-ol
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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