BioLiP

PDB

BioLiP

PDB CCD ID:

VV0

Number of entries in BioLiP:

Chemical formula:

C11 H16 N2 O

InChI:

InChI=1S/C11H16N2O/c1-7(2)13-11(14)9-4-5-10(12)8(3)6-9/h4-7H,12H2,1-3H3,(H,13,14)

InChIKey:

RXNCBCWEWIPAST-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)NC(=O)c1ccc(N)c(C)c1
ACDLabs 12.01 OpenEye OEToolkits 2.0.7	Cc1cc(ccc1N)C(=O)NC(C)C

Name:

4-amino-3-methyl-N-(propan-2-yl)benzamide

ZINC:

ZINC000019092997

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).