BioLiP

PDB

BioLiP

PDB CCD ID:

6CA

Number of entries in BioLiP:

Chemical formula:

C32 H31 N O6

InChI:

InChI=1S/C32H31NO6/c34-31(35)25-11-9-23(10-12-25)24-13-17-27(18-14-24)38-21-5-1-2-6-22-39-28-19-15-26(16-20-28)33-30-8-4-3-7-29(30)32(36)37/h3-4,7-20,33H,1-2,5-6,21-22H2,(H,34,35)(H,36,37)

InChIKey:

OREPXZDJHRAREJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)c1ccc(cc1)c4ccc(OCCCCCCOc2ccc(cc2)Nc3ccccc3C(=O)O)cc4
CACTVS 3.341	OC(=O)c1ccc(cc1)c2ccc(OCCCCCCOc3ccc(Nc4ccccc4C(O)=O)cc3)cc2
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)C(=O)O)Nc2ccc(cc2)OCCCCCCOc3ccc(cc3)c4ccc(cc4)C(=O)O

Name:

4'-{6-[4-(2-CARBOXYPHENYLAMINO)-PHENOXY]-HEXYLOXY}-BIPHENYL-4-CARBOXYLIC ACID

ZINC:

ZINC000016052039

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).