BioLiP

PDB

BioLiP

PDB CCD ID:

34I

Number of entries in BioLiP:

Chemical formula:

C18 H14 N6 O2 S

InChI:

InChI=1S/C18H14N6O2S/c19-7-12-9-27-18(16(12)17-20-10-21-23-17)22-14(25)8-24-13-4-2-1-3-11(13)5-6-15(24)26/h1-4,9-10H,5-6,8H2,(H,22,25)(H,20,21,23)

InChIKey:

WNRCGOJLZOLSJN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	c1ccc2c(c1)CCC(=O)N2CC(=O)Nc3c(c(cs3)C#N)c4[nH]ncn4
ACDLabs 12.01	N#Cc2c(c1ncnn1)c(sc2)NC(=O)CN4c3ccccc3CCC4=O
CACTVS 3.370	O=C(CN1C(=O)CCc2ccccc12)Nc3scc(C#N)c3c4[nH]ncn4

Name:

N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide

ChEMBL:

CHEMBL1682015

ZINC:

ZINC000066077420

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).