BioLiP

PDB

BioLiP

PDB CCD ID:

VI1

Number of entries in BioLiP:

Chemical formula:

C20 H27 N O5 S

InChI:

InChI=1S/C20H27NO5S/c1-26-20(25)16-14-10-4-2-3-5-11-15(14)27-18(16)21-17(22)12-8-6-7-9-13(12)19(23)24/h12-13H,2-11H2,1H3,(H,21,22)(H,23,24)/t12-,13-/m1/s1

InChIKey:

FLTXXOCJBMXERF-CHWSQXEVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)c1c2CCCCCCc2sc1NC(=O)[C@@H]3CCCC[C@H]3C(O)=O
ACDLabs 12.01	O=C(O)C1CCCCC1C(=O)Nc1sc2CCCCCCc2c1C(=O)OC
CACTVS 3.385	COC(=O)c1c2CCCCCCc2sc1NC(=O)[CH]3CCCC[CH]3C(O)=O
OpenEye OEToolkits 2.0.7	COC(=O)c1c2c(sc1NC(=O)C3CCCCC3C(=O)O)CCCCCC2
OpenEye OEToolkits 2.0.7	COC(=O)c1c2c(sc1NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)CCCCCC2

Name:

(1R,2R)-2-{[3-(methoxycarbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamoyl}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).