BioLiP

PDB

BioLiP

PDB CCD ID:

RFM

Number of entries in BioLiP:

Chemical formula:

C26 H21 N5 O2 S

InChI:

InChI=1S/C26H21N5O2S/c32-25(17-31-24-9-5-4-8-23(24)28-29-31)30(16-19-14-15-34-18-19)22-12-10-21(11-13-22)27-26(33)20-6-2-1-3-7-20/h1-15,18H,16-17H2,(H,27,33)

InChIKey:

WHSQOXMSNUWORU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc(cc1)C(=O)Nc2ccc(cc2)N(Cc3ccsc3)C(=O)Cn4c5ccccc5nn4
CACTVS 3.385	O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(NC(=O)c5ccccc5)cc4
ACDLabs 12.01	O=C(N(Cc1cscc1)c3ccc(NC(=O)c2ccccc2)cc3)Cn5c4c(cccc4)nn5

Name:

N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}benzamide

ChEMBL:

CHEMBL2442060

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).