BioLiP

PDB

BioLiP

PDB CCD ID:

KPI

Number of entries in BioLiP:

Chemical formula:

C9 H16 N2 O4

InChI:

InChI=1S/C9H16N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h7H,2-5,10H2,1H3,(H,12,13)(H,14,15)/b11-6+/t7-/m0/s1

InChIKey:

JXBWDTJQFXOTMZ-KEXZDQNZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=NCCCC[CH](N)C(O)=O)C(O)=O
CACTVS 3.385	CC(=NCCCC[C@H](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6	C/C(=N\CCCC[C@@H](C(=O)O)N)/C(=O)O
OpenEye OEToolkits 1.7.6	CC(=NCCCCC(C(=O)O)N)C(=O)O
ACDLabs 12.01	OC(C(N)CCCC\N=C(/C)C(O)=O)=O

Name:

(2S)-2-amino-6-[(1-hydroxy-1-oxo-propan-2-ylidene)amino]hexanoic acid

ZINC:

ZINC000058650743

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).