BioLiP

PDB

BioLiP

PDB CCD ID:

MOP

Number of entries in BioLiP:

Chemical formula:

C6 H12 O

InChI:

InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3

InChIKey:

JGEGJYXHCFUMJF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341 OpenEye OEToolkits 1.5.0	CC(C)CCC=O
ACDLabs 10.04	O=CCCC(C)C

Name:

4-METHYLPENTANAL

ZINC:

ZINC000001529424

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).