SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C12 H15 N3 O S

InChI:

InChI=1S/C12H15N3OS/c1-3-10-4-5-11(17-10)12(16)13-6-9-7-14-15(2)8-9/h4-5,7-8H,3,6H2,1-2H3,(H,13,16)

InChIKey:

IMEUOMKMOTYOQB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCc1ccc(s1)C(=O)NCc2cnn(c2)C
CACTVS 3.385	CCc1sc(cc1)C(=O)NCc2cnn(C)c2

Name:

5-ethyl-~{N}-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide

ChEMBL:

ZINC:

ZINC000001056028

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).