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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: 51E
Number of entries in BioLiP: 1
Chemical formula: C16 H8 Cl F N4
InChI: InChI=1S/C16H8ClFN4/c17-12-4-10(7-19)3-11(5-12)15-6-16(22-9-21-15)14-2-1-13(18)8-20-14/h1-6,8-9H
InChIKey: FQAXDSVNYVVQSE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c(cc(cc1Cl)C#N)c2ncnc(c2)c3ccc(cn3)F
OpenEye OEToolkits 1.9.2c1cc(ncc1F)c2cc(ncn2)c3cc(cc(c3)Cl)C#N
CACTVS 3.385Fc1ccc(nc1)c2cc(ncn2)c3cc(Cl)cc(c3)C#N
Name:3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile
ChEMBL: CHEMBL3603923
ZINC: ZINC000220897715

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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