SEQ2FUN

BioLiP

PDB CCD ID: 658
Number of entries in BioLiP: 2
Chemical formula: C15 H14 Cl N5
InChI: InChI=1S/C15H14ClN5/c1-10-9-11(2)21(20-10)15-17-8-7-14(19-15)18-13-5-3-12(16)4-6-13/h3-9H,1-2H3,(H,17,18,19)
InChIKey: MYCRDMLFNQGDBT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n2ccc(Nc1ccc(Cl)cc1)nc2n3c(cc(n3)C)C
OpenEye OEToolkits 2.0.4Cc1cc(n(n1)c2nccc(n2)Nc3ccc(cc3)Cl)C
CACTVS 3.385Cc1cc(C)n(n1)c2nccc(Nc3ccc(Cl)cc3)n2
Name:N-(4-chlorophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidin-4-amine
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).