BioLiP

PDB

BioLiP

PDB CCD ID:

A1C94

Number of entries in BioLiP:

Chemical formula:

C11 H16 N2 O

InChI:

InChI=1S/C11H16N2O/c1-3-8(2)13-11(14)9-6-4-5-7-10(9)12/h4-8H,3,12H2,1-2H3,(H,13,14)/t8-/m0/s1

InChIKey:

UOKULICTTSTSHO-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CCC(C)NC(=O)c1ccccc1N
CACTVS 3.385 OpenEye OEToolkits 3.1.0.0	CC[C@H](C)NC(=O)c1ccccc1N
CACTVS 3.385	CC[CH](C)NC(=O)c1ccccc1N
ACDLabs 14.52	O=C(NC(C)CC)c1ccccc1N

Name:

2-amino-N-[(2S)-butan-2-yl]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).