BioLiP

PDB

BioLiP

PDB CCD ID:

CB6

Number of entries in BioLiP:

Chemical formula:

C17 H18 O6 S

InChI:

InChI=1S/C17H18O6S/c1-9-2-3-14-10(4-9)5-11(24-14)8-23-13-7-17(22,16(20)21)6-12(18)15(13)19/h2-5,7,12,15,18-19,22H,6,8H2,1H3,(H,20,21)/t12-,15+,17-/m1/s1

InChIKey:

BNUWPGVZRDEWEX-ISTRZQFTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	Cc1ccc2c(c1)cc(s2)COC3=CC(CC(C3O)O)(C(=O)O)O
CACTVS 3.352	Cc1ccc2sc(COC3=C[C@](O)(C[C@@H](O)[C@@H]3O)C(O)=O)cc2c1
OpenEye OEToolkits 1.6.1	Cc1ccc2c(c1)cc(s2)COC3=C[C@](C[C@H]([C@@H]3O)O)(C(=O)O)O
CACTVS 3.352	Cc1ccc2sc(COC3=C[C](O)(C[CH](O)[CH]3O)C(O)=O)cc2c1
ACDLabs 10.04	O=C(O)C3(O)C=C(OCc2sc1ccc(cc1c2)C)C(O)C(O)C3

Name:

(1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid

ChEMBL:

CHEMBL1208355

ZINC:

ZINC000045254081

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).