BioLiP

PDB

BioLiP

PDB CCD ID:

A1EBV

Number of entries in BioLiP:

Chemical formula:

C10 H18 O

InChI:

InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1

InChIKey:

NEHNMFOYXAPHSD-JTQLQIEISA-N

SMILES:

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

Name:

(3~{S})-3,7-dimethyloct-6-enal;
(S)-(-)-Citronellal

ChEMBL:

CHEMBL2426622

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).