BioLiP

PDB

BioLiP

PDB CCD ID:

NM7

Number of entries in BioLiP:

Chemical formula:

C12 H10 F N3 O2 S

InChI:

InChI=1S/C12H10FN3O2S/c13-7-3-1-6(2-4-7)9-5-8(10(14)17)11(19-9)16-12(15)18/h1-5H,(H2,14,17)(H3,15,16,18)

InChIKey:

SAYGKHKXGCPTLX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc1sc(cc1C(=O)N)c2ccc(F)cc2)N
OpenEye OEToolkits 1.7.0	c1cc(ccc1c2cc(c(s2)NC(=O)N)C(=O)N)F
CACTVS 3.370	NC(=O)Nc1sc(cc1C(N)=O)c2ccc(F)cc2

Name:

2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxamide

ChEMBL:

CHEMBL257167

DrugBank:

DB17058

ZINC:

ZINC000003960707

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).