SEQ2FUN

BioLiP

PDB CCD ID: OYR
Number of entries in BioLiP: 2
Chemical formula: C41 H32 N4 O5
InChI: InChI=1S/C41H32N4O5/c46-40(47)34-18-17-33(25-35(34)41(48)49)43-39-38(44-37-24-32(19-22-45(37)39)29-6-2-1-3-7-29)31-15-9-27(10-16-31)20-23-50-26-28-11-13-30(14-12-28)36-8-4-5-21-42-36/h1-19,21-22,24-25,43H,20,23,26H2,(H,46,47)(H,48,49)
InChIKey: ZNDWCDSQYLVCOS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccn3c(c2)nc(c3Nc4ccc(c(c4)C(=O)O)C(=O)O)c5ccc(cc5)CCOCc6ccc(cc6)c7ccccn7
CACTVS 3.385OC(=O)c1ccc(Nc2n3ccc(cc3nc2c4ccc(CCOCc5ccc(cc5)c6ccccn6)cc4)c7ccccc7)cc1C(O)=O
ACDLabs 12.01O=C(O)c1cc(ccc1C(=O)O)Nc1c(nc2cc(ccn12)c1ccccc1)c1ccc(CCOCc2ccc(cc2)c2ccccn2)cc1
Name:4-({(4R)-7-phenyl-2-[4-(2-{[4-(pyridin-2-yl)phenyl]methoxy}ethyl)phenyl]imidazo[1,2-a]pyridin-3-yl}amino)benzene-1,2-dicarboxylic 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).