BioLiP

PDB

BioLiP

PDB CCD ID:

U6O

Number of entries in BioLiP:

Chemical formula:

C18 H19 N3 O4 S

InChI:

InChI=1S/C18H19N3O4S/c1-8-9(2)26-17(13(8)16-19-14(21-25-16)10-6-7-10)20-15(22)11-4-3-5-12(11)18(23)24/h10H,3-7H2,1-2H3,(H,20,22)(H,23,24)

InChIKey:

RYWRDPDRJFAYQY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1sc(NC(=O)C2=C(CCC2)C(O)=O)c(c1C)c3onc(n3)C4CC4
OpenEye OEToolkits 2.0.7	Cc1c(sc(c1c2nc(no2)C3CC3)NC(=O)C4=C(CCC4)C(=O)O)C
ACDLabs 12.01	O=C(Nc1sc(C)c(C)c1c1nc(no1)C1CC1)C=1CCCC=1C(=O)O

Name:

2-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid

ChEMBL:

CHEMBL3919426

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).