BioLiP

PDB

BioLiP

PDB CCD ID:

A1A6L

Number of entries in BioLiP:

Chemical formula:

C28 H33 N5 O3

InChI:

InChI=1S/C28H33N5O3/c1-4-30-31-27(35)23-12-10-22(11-13-23)19-33(20-26(34)29-18-21-8-6-5-7-9-21)28(36)24-14-16-25(17-15-24)32(2)3/h5-17,30H,4,18-20H2,1-3H3,(H,29,34)(H,31,35)

InChIKey:

CEUILOOLSJTSTF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c3ccc(cc3)N(C)C)cc1
OpenEye OEToolkits 2.0.7	CCNNC(=O)c1ccc(cc1)CN(CC(=O)NCc2ccccc2)C(=O)c3ccc(cc3)N(C)C
ACDLabs 14.52	CN(C)c1ccc(cc1)C(=O)N(Cc1ccc(cc1)C(=O)NNCC)CC(=O)NCc1ccccc1

Name:

N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)-N-{[4-(2-ethylhydrazine-1-carbonyl)phenyl]methyl}benzamide

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).