BioLiP

PDB

BioLiP

PDB CCD ID:

VO9

Number of entries in BioLiP:

Chemical formula:

C10 H13 N O2 S

InChI:

InChI=1S/C10H13NO2S/c12-6-5-11(8-3-4-8)10(13)9-2-1-7-14-9/h1-2,7-8,12H,3-6H2

InChIKey:

SOFDWZUMJONKNV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(sc1)C(=O)N(CCO)C2CC2
ACDLabs 12.01	O=C(N(CCO)C1CC1)c1cccs1
CACTVS 3.385	OCCN(C1CC1)C(=O)c2sccc2

Name:

N-cyclopropyl-N-(2-hydroxyethyl)thiophene-2-carboxamide

ZINC:

ZINC000036129980

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).