BioLiP

PDB

BioLiP

PDB CCD ID:

932

Number of entries in BioLiP:

Chemical formula:

C18 H17 N5 O2 S

InChI:

InChI=1S/C18H17N5O2S/c1-11-9-26-18(16(11)17-19-10-20-22-17)21-14(24)8-23-13-5-3-2-4-12(13)6-7-15(23)25/h2-5,9-10H,6-8H2,1H3,(H,21,24)(H,19,20,22)

InChIKey:

HJUDFJRTVGXBRF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1csc(c1c2[nH]ncn2)NC(=O)CN3c4ccccc4CCC3=O
ACDLabs 12.01	O=C2N(c1ccccc1CC2)CC(=O)Nc4scc(c4c3ncnn3)C
CACTVS 3.370	Cc1csc(NC(=O)CN2C(=O)CCc3ccccc23)c1c4[nH]ncn4

Name:

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

ChEMBL:

CHEMBL1614820

ZINC:

ZINC000064750476

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).