BioLiP

PDB

BioLiP

PDB CCD ID:

HB7

Number of entries in BioLiP:

Chemical formula:

C26 H28 N4 O4

InChI:

InChI=1S/C26H28N4O4/c1-29(2)23-14-12-22(13-15-23)26(33)30(17-20-8-10-21(11-9-20)25(32)28-34)18-24(31)27-16-19-6-4-3-5-7-19/h3-15,34H,16-18H2,1-2H3,(H,27,31)(H,28,32)

InChIKey:

WWCLIIDYSGNTQD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1c(ccc(c1)N(C)C)C(=O)N(Cc2ccc(C(NO)=O)cc2)CC(=O)NCc3ccccc3
OpenEye OEToolkits 2.0.6	CN(C)c1ccc(cc1)C(=O)N(Cc2ccc(cc2)C(=O)NO)CC(=O)NCc3ccccc3
CACTVS 3.385	CN(C)c1ccc(cc1)C(=O)N(CC(=O)NCc2ccccc2)Cc3ccc(cc3)C(=O)NO

Name:

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

ChEMBL:

CHEMBL4170198

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).