BioLiP

PDB

BioLiP

PDB CCD ID:

J6T

Number of entries in BioLiP:

Chemical formula:

C23 H23 N O4

InChI:

InChI=1S/C23H23NO4/c24-21(14-25)19-9-4-8-18(12-19)17-7-3-5-16(11-17)15-28-22-10-2-1-6-20(22)13-23(26)27/h1-12,21,25H,13-15,24H2,(H,26,27)/t21-/m1/s1

InChIKey:

XHLXBWRISOPXQB-OAQYLSRUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH](CO)c1cccc(c1)c2cccc(COc3ccccc3CC(O)=O)c2
CACTVS 3.385	N[C@H](CO)c1cccc(c1)c2cccc(COc3ccccc3CC(O)=O)c2
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)CC(=O)O)OCc2cccc(c2)c3cccc(c3)C(CO)N
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)CC(=O)O)OCc2cccc(c2)c3cccc(c3)[C@@H](CO)N

Name:

2-[2-[[3-[3-[(1~{S})-1-azanyl-2-oxidanyl-ethyl]phenyl]phenyl]methoxy]phenyl]ethanoic acid

ChEMBL:

CHEMBL4548070

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).