BioLiP

PDB

BioLiP

PDB CCD ID:

FDO

Number of entries in BioLiP:

Chemical formula:

C7 H16 N2 O

InChI:

InChI=1S/C7H16N2O/c1-5(2)4-6(9-3)7(8)10/h5-6,9H,4H2,1-3H3,(H2,8,10)/t6-/m1/s1

InChIKey:

FBFNXGHTGRJJHX-ZCFIWIBFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN[C@H](CC(C)C)C(N)=O
OpenEye OEToolkits 2.0.7	CC(C)CC(C(=O)N)NC
OpenEye OEToolkits 2.0.7	CC(C)C[C@H](C(=O)N)NC
CACTVS 3.385	CN[CH](CC(C)C)C(N)=O

Name:

(2~{R})-4-methyl-2-(methylamino)pentanamide

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).