BioLiP

PDB

BioLiP

PDB CCD ID:

HBJ

Number of entries in BioLiP:

Chemical formula:

C26 H28 N4 O4

InChI:

InChI=1S/C26H28N4O4/c1-18-4-12-22(13-5-18)27-24(31)17-30(16-19-6-8-20(9-7-19)25(32)28-34)26(33)21-10-14-23(15-11-21)29(2)3/h4-15,34H,16-17H2,1-3H3,(H,27,31)(H,28,32)

InChIKey:

UEKPDDMOEDHDCS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)c1ccc(cc1)C(=O)N(CC(=O)Nc2ccc(C)cc2)Cc3ccc(cc3)C(=O)NO
OpenEye OEToolkits 2.0.6	Cc1ccc(cc1)NC(=O)CN(Cc2ccc(cc2)C(=O)NO)C(=O)c3ccc(cc3)N(C)C
ACDLabs 12.01	C(c1ccc(cc1)CN(CC(Nc2ccc(C)cc2)=O)C(c3ccc(cc3)N(C)C)=O)(NO)=O

Name:

4-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-N-{2-[(4-methylphenyl)amino]-2-oxoethyl}benzamide

ChEMBL:

CHEMBL4162282

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).