BioLiP

PDB

BioLiP

PDB CCD ID:

Y6A

Number of entries in BioLiP:

Chemical formula:

C22 H18 N6 O S

InChI:

InChI=1S/C22H18N6OS/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-9-10-30-15-16)19-7-5-17(6-8-19)18-11-23-24-12-18/h1-12,15H,13-14H2,(H,23,24)

InChIKey:

PYVQFTGANJRGEP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc4)c5c[nH]nc5
CACTVS 3.385	O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(cc4)c5c[nH]nc5

Name:

2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide

ChEMBL:

CHEMBL5092270

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).