SEQ2FUN

BioLiP

PDB CCD ID: 544
Number of entries in BioLiP: 5
Chemical formula: C31 H30 N2 O5
InChI: InChI=1S/C31H30N2O5/c1-21(19-29(34)24-9-5-3-6-10-24)32-28(31(35)36)20-23-13-15-26(16-14-23)37-18-17-27-22(2)38-30(33-27)25-11-7-4-8-12-25/h3-16,19,28,32H,17-18,20H2,1-2H3,(H,35,36)/b21-19-/t28-/m0/s1
InChIKey: GGUVRMBIEPYOKL-WMVCGJOFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCOc3ccc(cc3)C[C@@H](C(=O)O)N/C(=C\C(=O)c4ccccc4)/C
CACTVS 3.341CC(N[CH](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)cc1)C(O)=O)=CC(=O)c4ccccc4
CACTVS 3.341CC(/N[C@@H](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)cc1)C(O)=O)=C/C(=O)c4ccccc4
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCOc3ccc(cc3)CC(C(=O)O)NC(=CC(=O)c4ccccc4)C
ACDLabs 10.04O=C(O)C(N/C(=C\C(=O)c1ccccc1)C)Cc4ccc(OCCc2nc(oc2C)c3ccccc3)cc4
Name:2-(1-METHYL-3-OXO-3-PHENYL-PROPYLAMINO)-3-{4-[2-(5-METHYL-2-PHENYL-OXAZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID;
GW409544
ChEMBL: CHEMBL410478
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).