SEQ2FUN

BioLiP

PDB CCD ID: A1BW5
Number of entries in BioLiP: 2
Chemical formula: C22 H29 N5 O2
InChI: InChI=1S/C22H29N5O2/c1-4-5-11-29-17-7-8-18(15(2)12-17)19-13-16-14-25-22(24-3)26-20(16)27(21(19)28)10-6-9-23/h7-8,12-14H,4-6,9-11,23H2,1-3H3,(H,24,25,26)
InChIKey: ODYXWFJFAGROAV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCOc1ccc(c(C)c1)C2=Cc3cnc(NC)nc3N(CCCN)C2=O
OpenEye OEToolkits 3.1.0.0CCCCOc1ccc(c(c1)C)C2=Cc3cnc(nc3N(C2=O)CCCN)NC
ACDLabs 14.52CCCCOc1ccc(C2=Cc3cnc(nc3N(CCCN)C2=O)NC)c(C)c1
Name:(6M)-8-(3-aminopropyl)-6-(4-butoxy-2-methylphenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
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).