BioLiP

PDB

BioLiP

PDB CCD ID:

WPQ

Number of entries in BioLiP:

Chemical formula:

C14 H15 N O5 S

InChI:

InChI=1S/C14H15NO5S/c1-2-20-14(19)10-6-7-21-12(10)15-11(16)8-4-3-5-9(8)13(17)18/h6-7H,2-5H2,1H3,(H,15,16)(H,17,18)

InChIKey:

RJIGDIKBHOJJOS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOC(=O)c1ccsc1NC(=O)C2=C(CCC2)C(=O)O
ACDLabs 12.01	CCOC(=O)c1ccsc1NC(=O)C=1CCCC=1C(=O)O
CACTVS 3.385	CCOC(=O)c1ccsc1NC(=O)C2=C(CCC2)C(O)=O

Name:

2-{[3-(ethoxycarbonyl)thiophen-2-yl]carbamoyl}cyclopent-1-ene-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).