SEQ2FUN

BioLiP

PDB CCD ID: 4TS
Number of entries in BioLiP: 4
Chemical formula: C21 H23 Cl N4 O2
InChI: InChI=1S/C21H23ClN4O2/c22-16-7-4-6-15(14-16)19-18(25-21(24)26-20(19)23)10-13-27-11-5-12-28-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H4,23,24,25,26)
InChIKey: CRGQDUYGPMHVEY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)c3cccc(Cl)c3
OpenEye OEToolkits 2.0.7c1ccc(cc1)OCCCOCCc2c(c(nc(n2)N)N)c3cccc(c3)Cl
Name:5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine
ChEMBL: CHEMBL22403
ZINC: ZINC000013472732
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).