BioLiP

PDB

BioLiP

PDB CCD ID:

QBD

Number of entries in BioLiP:

Chemical formula:

C29 H28 O8 S2

InChI:

InChI=1S/C29H28O8S2/c1-36-19-10-16(20-15-27(39-25(20)14-19)22(31)7-9-29(34)35)4-3-5-17-12-24-18(11-23(17)37-2)13-26(38-24)21(30)6-8-28(32)33/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35)

InChIKey:

FAUOOVCIHNKOFE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(CCCc2cc3sc(cc3cc2OC)C(=O)CCC(O)=O)c4cc(sc4c1)C(=O)CCC(O)=O
OpenEye OEToolkits 2.0.7	COc1cc(c2cc(sc2c1)C(=O)CCC(=O)O)CCCc3cc4c(cc3OC)cc(s4)C(=O)CCC(=O)O
ACDLabs 12.01	OC(CCC(=O)c1sc2c(c1)cc(c(c2)CCCc4c3cc(C(CCC(=O)O)=O)sc3cc(c4)OC)OC)=O

Name:

4-(6-{3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-4-yl]propyl}-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic 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).