BioLiP

PDB

BioLiP

PDB CCD ID:

7UY

Number of entries in BioLiP:

Chemical formula:

C27 H31 N O4 S

InChI:

InChI=1S/C27H31NO4S/c1-20(2)28(27(31)22-13-11-21(12-14-22)24-15-17-33-19-24)18-23-8-5-6-9-25(23)32-16-7-3-4-10-26(29)30/h5-6,8-9,11-15,17,19-20H,3-4,7,10,16,18H2,1-2H3,(H,29,30)

InChIKey:

LOGOGDCJQQSNJV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1cccc(c1CN(C(C)C)C(c2ccc(cc2)c3ccsc3)=O)OCCCCCC(O)=O
OpenEye OEToolkits 2.0.6	CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(cc2)c3ccsc3
CACTVS 3.385	CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3cscc3

Name:

6-[2-({(propan-2-yl)[4-(thiophen-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic 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).