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BioLiP

PDB CCD ID: VE1
Number of entries in BioLiP: 1
Chemical formula: C15 H13 Cl F N5
InChI: InChI=1S/C15H13ClFN5/c1-22-8-10(5-9-3-2-4-11(17)6-9)14(21-22)12-7-13(16)20-15(18)19-12/h2-4,6-8H,5H2,1H3,(H2,18,19,20)
InChIKey: NVFOMYRKSZVYGO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(Cc2cccc(F)c2)c(n1)c3cc(Cl)nc(N)n3
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)c2cc(nc(n2)N)Cl)Cc3cccc(c3)F
Name:4-chloranyl-6-[4-[(3-fluorophenyl)methyl]-1-methyl-pyrazol-3-yl]pyrimidin-2-amine
ChEMBL: CHEMBL4874288
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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