BioLiP

PDB

BioLiP

PDB CCD ID:

1HB

Number of entries in BioLiP:

Chemical formula:

C7 H16 N2 O2

InChI:

InChI=1S/C7H16N2O2/c1-9(2)7(11)4-3-6(8)5-10/h6,10H,3-5,8H2,1-2H3/t6-/m0/s1

InChIKey:

MLUJTSZAHCOXIF-LURJTMIESA-N

SMILES:

Software	SMILES
CACTVS 3.370	CN(C)C(=O)CC[C@H](N)CO
OpenEye OEToolkits 1.7.6	CN(C)C(=O)CC[C@@H](CO)N
CACTVS 3.370	CN(C)C(=O)CC[CH](N)CO
ACDLabs 12.01	O=C(N(C)C)CCC(N)CO
OpenEye OEToolkits 1.7.6	CN(C)C(=O)CCC(CO)N

Name:

(4S)-4-amino-5-hydroxy-N,N-dimethylpentanamide;
N,N-dimethyl-L-glutamine aldehyde, bound form

ZINC:

ZINC000039147585

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).