SEQ2FUN

BioLiP

PDB CCD ID: OYZ
Number of entries in BioLiP: 2
Chemical formula: C26 H24 N4 O3
InChI: InChI=1S/C26H24N4O3/c1-3-33-23-7-5-4-6-19(23)17-8-10-18(11-9-17)24-21(14-27)25(29-16(2)26(31)32)20-12-13-28-15-22(20)30-24/h4-11,13,16H,3,12,15H2,1-2H3,(H,29,30)(H,31,32)/t16-/m1/s1
InChIKey: NURQHDXPRQBOKW-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1ccccc1c2ccc(cc2)c3c(c(c4c(n3)CN=CC4)N[C@H](C)C(=O)O)C#N
CACTVS 3.385CCOc1ccccc1c2ccc(cc2)c3nc4CN=CCc4c(N[CH](C)C(O)=O)c3C#N
OpenEye OEToolkits 2.0.7CCOc1ccccc1c2ccc(cc2)c3c(c(c4c(n3)CN=CC4)NC(C)C(=O)O)C#N
CACTVS 3.385CCOc1ccccc1c2ccc(cc2)c3nc4CN=CCc4c(N[C@H](C)C(O)=O)c3C#N
Name:(2~{R})-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-5,8-dihydro-1,7-naphthyridin-4-yl]amino]propanoic acid
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).