BioLiP

PDB

BioLiP

PDB CCD ID:

K6V

Number of entries in BioLiP:

Chemical formula:

C7 H15 N O2

InChI:

InChI=1S/C7H15NO2/c1-3-4-7(10)8-6(2)5-9/h6,9H,3-5H2,1-2H3,(H,8,10)/t6-/m0/s1

InChIKey:

LQLCVBWKNBEZHW-LURJTMIESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCCC(=O)NC(C)CO
ACDLabs 12.01	C(C(C)NC(CCC)=O)O
CACTVS 3.385	CCCC(=O)N[CH](C)CO
CACTVS 3.385 OpenEye OEToolkits 2.0.6	CCCC(=O)N[C@@H](C)CO

Name:

N-[(2S)-1-hydroxypropan-2-yl]butanamide

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).