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BioLiP

PDB CCD ID: 3RP
Number of entries in BioLiP: 2
Chemical formula: C12 H11 Cl2 N3 O
InChI: InChI=1S/C12H11Cl2N3O/c1-6-3-10(17-12(15)16-6)7-4-11(18-2)9(14)5-8(7)13/h3-5H,1-2H3,(H2,15,16,17)
InChIKey: KYSQWARAEPTJAQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1cc(c(Cl)cc1Cl)c2cc(C)nc(N)n2
OpenEye OEToolkits 1.7.2Cc1cc(nc(n1)N)c2cc(c(cc2Cl)Cl)OC
ACDLabs 12.01Clc1c(OC)cc(c(Cl)c1)c2nc(nc(c2)C)N
Name:4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-amine
ChEMBL: CHEMBL1738736
ZINC: ZINC000066167053
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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