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BioLiP

PDB CCD ID: 51D
Number of entries in BioLiP: 1
Chemical formula: C14 H7 Cl F N5
InChI: InChI=1S/C14H7ClFN5/c15-11-5-9(7-17)4-10(14(11)16)12-6-13(19-8-18-12)21-3-1-2-20-21/h1-6,8H
InChIKey: UPDNOLJVPHHECL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cnn(c1)c2cc(ncn2)c3cc(cc(c3F)Cl)C#N
CACTVS 3.385Fc1c(Cl)cc(cc1c2cc(ncn2)n3cccn3)C#N
ACDLabs 12.01c1(c(cc(cc1Cl)C#N)c2ncnc(c2)n3cccn3)F
Name:3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile
ChEMBL: CHEMBL3603915
ZINC: ZINC000219247130
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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