BioLiP

PDB

BioLiP

PDB CCD ID:

CFD

Number of entries in BioLiP:

Chemical formula:

C8 H15 N O2

InChI:

InChI=1S/C8H15NO2/c1-5(7(3)9)4-6(2)8(10)11/h4,6-7H,9H2,1-3H3,(H,10,11)/b5-4+/t6-,7-/m1/s1

InChIKey:

LUYKEALMMZKHMP-XIMOZBJHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H](N)/C(C)=C/[C@@H](C)C(O)=O
OpenEye OEToolkits 2.0.7	C[C@H](/C=C(\C)/[C@@H](C)N)C(=O)O
CACTVS 3.385	C[CH](N)C(C)=C[CH](C)C(O)=O
ACDLabs 10.04	O=CC(\C=C(/C)C(N)C)C
OpenEye OEToolkits 2.0.7	CC(C=C(C)C(C)N)C(=O)O

Name:

(2R,3E,5R)-5-amino-2,4-dimethylhex-3-enal

ZINC:

ZINC000058632636

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).