SEQ2FUN

BioLiP

PDB CCD ID: D2O
Number of entries in BioLiP: 1
Chemical formula: C24 H25 N5 O2
InChI: InChI=1S/C24H25N5O2/c1-15-18(14-27-23-21(15)22(25)28-24(26)29-23)12-17-13-19(8-9-20(17)30-2)31-11-10-16-6-4-3-5-7-16/h3-9,13-14H,10-12H2,1-2H3,(H4,25,26,27,28,29)
InChIKey: VSDLZXWDJQMRIQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccc(OCCc2ccccc2)cc1Cc3cnc4nc(N)nc(N)c4c3C
OpenEye OEToolkits 1.7.0Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OCCc4ccccc4
ACDLabs 12.01n1cc(c(c2c1nc(nc2N)N)C)Cc4cc(OCCc3ccccc3)ccc4OC
Name:6-[2-methoxy-5-(2-phenylethoxy)benzyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
ZINC: ZINC000058661051
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).