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BioLiP

PDB CCD ID: V9E
Number of entries in BioLiP: 1
Chemical formula: C13 H12 Cl N5 S
InChI: InChI=1S/C13H12ClN5S/c1-19-7-8(5-9-3-2-4-20-9)12(18-19)10-6-11(14)17-13(15)16-10/h2-4,6-7H,5H2,1H3,(H2,15,16,17)
InChIKey: VPCGXMWBHSCODI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)c2cc(nc(n2)N)Cl)Cc3cccs3
CACTVS 3.385Cn1cc(Cc2sccc2)c(n1)c3cc(Cl)nc(N)n3
Name:4-chloranyl-6-[1-methyl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrimidin-2-amine
ChEMBL: CHEMBL4849033
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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