BioLiP

PDB

BioLiP

PDB CCD ID:

S9X

Number of entries in BioLiP:

Chemical formula:

C10 H21 N O2

InChI:

InChI=1S/C10H21NO2/c1-3-5-7-10(11,9(12)13)8-6-4-2/h3-8,11H2,1-2H3,(H,12,13)

InChIKey:

CAITYLFVJGDODP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCC(CCCC)(C(=O)O)N
CACTVS 3.385	CCCCC(N)(CCCC)C(O)=O

Name:

2-azanyl-2-butyl-hexanal

ZINC:

ZINC000001675140

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).