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BioLiP

PDB CCD ID: DQ3
Number of entries in BioLiP: 2
Chemical formula: C19 H19 Cl N4 O
InChI: InChI=1S/C19H19ClN4O/c20-14-7-4-6-13(12-14)17-16(23-19(22)24-18(17)21)10-5-11-25-15-8-2-1-3-9-15/h1-4,6-9,12H,5,10-11H2,(H4,21,22,23,24)
InChIKey: XMRJZVVWOPBOKP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)OCCCc2c(c(nc(n2)N)N)c3cccc(c3)Cl
CACTVS 3.385Nc1nc(N)c(c(CCCOc2ccccc2)n1)c3cccc(Cl)c3
Name:5-(3-chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-diamine
ChEMBL: CHEMBL4594905
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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