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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: 2GE
Number of entries in BioLiP: 11
Chemical formula: C13 H12 Cl2 N4
InChI: InChI=1S/C13H12Cl2N4/c14-9-3-1-2-8(12(9)15)10-6-11(17-7-4-5-7)19-13(16)18-10/h1-3,6-7H,4-5H2,(H3,16,17,18,19)
InChIKey: PNMYJIOQIAEYQL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nc(NC2CC2)cc(n1)c3cccc(Cl)c3Cl
ACDLabs 12.01Clc3c(Cl)c(c1nc(nc(c1)NC2CC2)N)ccc3
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)Cl)Cl)c2cc(nc(n2)N)NC3CC3
Name:N~4~-cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-diamine
ChEMBL: CHEMBL3782004
ZINC: ZINC000098208168

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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