BioLiP

PDB

BioLiP

PDB CCD ID:

GFS

Number of entries in BioLiP:

Chemical formula:

C24 H16 O3 S2

InChI:

InChI=1S/C24H16O3S2/c25-22(15-8-1-2-9-16(15)24(26)27)21-17-10-4-6-12-20(17)29-23(21)18-13-28-19-11-5-3-7-14(18)19/h1-13,21,23H,(H,26,27)/t21-,23-/m1/s1

InChIKey:

NTRXBLTVBRCVPP-FYYLOGMGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(cs2)C3C(c4ccccc4S3)C(=O)c5ccccc5C(=O)O
CACTVS 3.385	OC(=O)c1ccccc1C(=O)[C@@H]2[C@H](Sc3ccccc23)c4csc5ccccc45
CACTVS 3.385	OC(=O)c1ccccc1C(=O)[CH]2[CH](Sc3ccccc23)c4csc5ccccc45
ACDLabs 12.01	O=C(O)c1ccccc1C(=O)C1c2ccccc2SC1c1csc2ccccc21
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(cs2)[C@@H]3[C@H](c4ccccc4S3)C(=O)c5ccccc5C(=O)O

Name:

2-[(2S,3R)-2,3-dihydro[2,3'-bi-1-benzothiophene]-3-carbonyl]benzoic 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).