SEQ2FUN

BioLiP

PDB CCD ID: 8C5
Number of entries in BioLiP: 1
Chemical formula: C27 H34 N6 O3
InChI: InChI=1S/C27H34N6O3/c1-36-31-26(35)23-18-33(21-7-3-2-4-8-21)25-22(24(23)34)17-28-27(30-25)29-20-11-9-19(10-12-20)13-16-32-14-5-6-15-32/h9-12,17-18,21H,2-8,13-16H2,1H3,(H,31,35)(H,28,29,30)
InChIKey: LYINTIKJROJCGF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NOC)C2=CN(c1nc(ncc1C2=O)Nc3ccc(cc3)CCN4CCCC4)C5CCCCC5
CACTVS 3.341CONC(=O)C1=CN(C2CCCCC2)c3nc(Nc4ccc(CCN5CCCC5)cc4)ncc3C1=O
OpenEye OEToolkits 1.5.0CONC(=O)C1=CN(c2c(cnc(n2)Nc3ccc(cc3)CCN4CCCC4)C1=O)C5CCCCC5
Name:8-cyclohexyl-N-methoxy-5-oxo-2-{[4-(2-pyrrolidin-1-ylethyl)phenyl]amino}-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide
ChEMBL: CHEMBL490080
ZINC: ZINC000039136227
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).