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BioLiP

PDB CCD ID: 2GD
Number of entries in BioLiP: 1
Chemical formula: C11 H10 Cl2 N4
InChI: InChI=1S/C11H10Cl2N4/c1-15-9-5-8(16-11(14)17-9)6-3-2-4-7(12)10(6)13/h2-5H,1H3,(H3,14,15,16,17)
InChIKey: URWCXPXBBITYLR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CNc1cc(nc(n1)N)c2cccc(c2Cl)Cl
ACDLabs 12.01Clc2c(Cl)c(c1nc(nc(c1)NC)N)ccc2
CACTVS 3.385CNc1cc(nc(N)n1)c2cccc(Cl)c2Cl
Name:6-(2,3-dichlorophenyl)-N~4~-methylpyrimidine-2,4-diamine
ChEMBL: CHEMBL3781316
ZINC: ZINC000098208167
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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