SEQ2FUN

BioLiP

PDB CCD ID: D2K
Number of entries in BioLiP: 2
Chemical formula: C22 H27 N5 O4
InChI: InChI=1S/C22H27N5O4/c1-4-30-18(28)6-5-9-31-16-7-8-17(29-3)14(11-16)10-15-12-25-21-19(13(15)2)20(23)26-22(24)27-21/h7-8,11-12H,4-6,9-10H2,1-3H3,(H4,23,24,25,26,27)
InChIKey: OJXNTDHQQMJPKJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCOC(=O)CCCOc1ccc(c(c1)Cc2cnc3c(c2C)c(nc(n3)N)N)OC
ACDLabs 12.01O=C(OCC)CCCOc1cc(c(OC)cc1)Cc2c(c3c(nc2)nc(nc3N)N)C
CACTVS 3.370CCOC(=O)CCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
Name:ethyl 4-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}butanoate
ChEMBL: CHEMBL189796
ZINC: ZINC000013646394
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).