BioLiP

PDB

BioLiP

PDB CCD ID:

A1BXE

Number of entries in BioLiP:

Chemical formula:

C15 H16 N2 O

InChI:

InChI=1S/C15H16N2O/c1-10-4-3-5-12(8-10)15(18)17-14-9-13(16)7-6-11(14)2/h3-9H,16H2,1-2H3,(H,17,18)

InChIKey:

ICWQDRXFBRYVRL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(Nc1cc(N)ccc1C)c1cccc(C)c1
OpenEye OEToolkits 3.1.0.0	Cc1cccc(c1)C(=O)Nc2cc(ccc2C)N
CACTVS 3.385	Cc1cccc(c1)C(=O)Nc2cc(N)ccc2C

Name:

N-(5-amino-2-methylphenyl)-3-methylbenzamide

ChEMBL:

CHEMBL5599232

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).