BioLiP

PDB

BioLiP

PDB CCD ID:

KY3

Number of entries in BioLiP:

Chemical formula:

C13 H18 O4 S

InChI:

InChI=1S/C13H18O4S/c1-16-10-7-11(17-2)9(13(14)15)6-8(10)12-4-3-5-18-12/h3-5,8-11H,6-7H2,1-2H3,(H,14,15)/t8-,9+,10+,11+/m1/s1

InChIKey:

RFIIEINMNPNZEZ-RCWTZXSCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CO[CH]1C[CH](OC)[CH](C[CH]1C(O)=O)c2sccc2
OpenEye OEToolkits 2.0.7	CO[C@H]1C[C@@H]([C@H](C[C@H]1c2cccs2)C(=O)O)OC
CACTVS 3.385	CO[C@H]1C[C@H](OC)[C@@H](C[C@@H]1C(O)=O)c2sccc2
OpenEye OEToolkits 2.0.7	COC1CC(C(CC1c2cccs2)C(=O)O)OC

Name:

(1S,2S,4S,5R)-2,4-dimethoxy-5-thiophen-2-yl-cyclohexane-1-carboxylic 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).