BioLiP

PDB

BioLiP

PDB CCD ID:

CB7

Number of entries in BioLiP:

Chemical formula:

C25 H22 O6 S2

InChI:

InChI=1S/C25H22O6S2/c26-19-12-25(30,24(28)29)18(11-14-1-3-20-16(9-14)5-7-32-20)23(22(19)27)31-13-15-2-4-21-17(10-15)6-8-33-21/h1-10,19,22,26-27,30H,11-13H2,(H,28,29)/t19-,22+,25-/m1/s1

InChIKey:

MGSLLSIRNDMRFT-RZTXVSJASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	c1cc2c(ccs2)cc1CC3=C([C@H]([C@@H](C[C@@]3(C(=O)O)O)O)O)OCc4ccc5c(c4)ccs5
CACTVS 3.352	O[C@@H]1C[C@](O)(C(O)=O)C(=C(OCc2ccc3sccc3c2)[C@H]1O)Cc4ccc5sccc5c4
CACTVS 3.352	O[CH]1C[C](O)(C(O)=O)C(=C(OCc2ccc3sccc3c2)[CH]1O)Cc4ccc5sccc5c4
OpenEye OEToolkits 1.6.1	c1cc2c(ccs2)cc1CC3=C(C(C(CC3(C(=O)O)O)O)O)OCc4ccc5c(c4)ccs5

Name:

(1R,4S,5R)-3-(BENZO[b]THIOPHEN-5-YL)METHOXY-2-(BENZO[b]THIOPHEN-5-YL)METHYL-1,4,5-TRIHYDROXYCYCLOHEX-2-ENE-1-CARBOXYLATE

ChEMBL:

CHEMBL1852591

ZINC:

ZINC000072104787

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).