BioLiP

PDB

BioLiP

PDB CCD ID:

CB8

Number of entries in BioLiP:

Chemical formula:

C21 H20 O6 S2

InChI:

InChI=1S/C21H20O6S2/c22-16-10-21(26,20(24)25)15(9-13-5-3-7-28-13)19(18(16)23)27-11-14-8-12-4-1-2-6-17(12)29-14/h1-8,16,18,22-23,26H,9-11H2,(H,24,25)/t16-,18+,21-/m1/s1

InChIKey:

ILDPLWRWUROBLZ-PLMTUMEDSA-N

SMILES:

Software	SMILES
CACTVS 3.352	O[CH]1C[C](O)(C(O)=O)C(=C(OCc2sc3ccccc3c2)[CH]1O)Cc4sccc4
OpenEye OEToolkits 1.6.1	c1ccc2c(c1)cc(s2)COC3=C(C(CC(C3O)O)(C(=O)O)O)Cc4cccs4
OpenEye OEToolkits 1.6.1	c1ccc2c(c1)cc(s2)COC3=C([C@](C[C@H]([C@@H]3O)O)(C(=O)O)O)Cc4cccs4
CACTVS 3.352	O[C@@H]1C[C@](O)(C(O)=O)C(=C(OCc2sc3ccccc3c2)[C@H]1O)Cc4sccc4

Name:

(1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE

ChEMBL:

CHEMBL1852419

ZINC:

ZINC000072104825

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).