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BioLiP Library

PDB CCD ID: 6EP
Number of entries in BioLiP: 1
Chemical formula: C17 H14 Cl N3 O3
InChI: InChI=1S/C17H14ClN3O3/c1-11-8-14(18)3-2-13(11)10-24-16-5-7-20-21(16)15-9-12(17(22)23)4-6-19-15/h2-9H,10H2,1H3,(H,22,23)
InChIKey: PSOBPHXKKHPWMU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1cc(ccc1COc2ccnn2c3cc(ccn3)C(=O)O)Cl
CACTVS 3.385Cc1cc(Cl)ccc1COc2ccnn2c3cc(ccn3)C(O)=O
ACDLabs 12.01c2c(n(c1cc(ccn1)C(=O)O)nc2)OCc3ccc(Cl)cc3C
Name:2-{5-[(4-chloro-2-methylphenyl)methoxy]-1H-pyrazol-1-yl}pyridine-4-carboxylic acid
ChEMBL: CHEMBL3786952
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)(download the PDF file).
  • 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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