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BioLiP

PDB CCD ID: 5AV
Number of entries in BioLiP: 2
Chemical formula: C12 H12 Cl N5 S
InChI: InChI=1S/C12H12ClN5S/c1-7-9(19-8(2)16-7)6-14-12-5-10(13)17-11-3-4-15-18(11)12/h3-5,14H,6H2,1-2H3
InChIKey: FTTQXQQDHKGVJR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(cc(nc2n1ncc2)Cl)NCc3c(nc(C)s3)C
OpenEye OEToolkits 1.9.2Cc1c(sc(n1)C)CNc2cc(nc3n2ncc3)Cl
CACTVS 3.385Cc1sc(CNc2cc(Cl)nc3ccnn23)c(C)n1
Name:5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
ChEMBL: CHEMBL3747347
ZINC: ZINC000263620440
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)(download the PDF file).
  • 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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