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BioLiP

PDB CCD ID: Q0Z
Number of entries in BioLiP: 1
Chemical formula: C14 H11 Cl F N5
InChI: InChI=1S/C14H11ClFN5/c15-12-13(18-8-19-14(12)17)10-5-20-21(7-10)6-9-2-1-3-11(16)4-9/h1-5,7-8H,6H2,(H2,17,18,19)
InChIKey: SAVYHHAWTAHFAW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)F)Cn2cc(cn2)c3c(c(ncn3)N)Cl
CACTVS 3.385Nc1ncnc(c1Cl)c2cnn(Cc3cccc(F)c3)c2
Name:5-chloranyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-amine
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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