BioLiP

PDB

BioLiP

PDB CCD ID:

A1BWS

Number of entries in BioLiP:

Chemical formula:

C10 H18 N2 O5

InChI:

InChI=1S/C10H18N2O5/c1-5(2)3-6(9(11)16)12-10(17)7(13)4-8(14)15/h5-7,13H,3-4H2,1-2H3,(H2,11,16)(H,12,17)(H,14,15)/t6-,7-/m0/s1

InChIKey:

LHEOILLGVMWLIK-BQBZGAKWSA-N

SMILES:

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

Name:

(3S)-4-{[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino}-3-hydroxy-4-oxobutanoic acid

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).