BioLiP

PDB

BioLiP

PDB CCD ID:

XEN

Number of entries in BioLiP:

Chemical formula:

C10 H18 N2 O

InChI:

InChI=1S/C10H18N2O/c1-2-3-6-12-7-4-5-9(8-12)10(11)13/h8H,2-7H2,1H3,(H2,11,13)

InChIKey:

QWLZGRCLLUCDGU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCN1CCCC(=C1)C(N)=O
ACDLabs 12.01	CCCCN1C=C(CCC1)C(=O)N
OpenEye OEToolkits 1.9.2	CCCCN1CCCC(=C1)C(=O)N

Name:

1-butyl-1,4,5,6-tetrahydropyridine-3-carboxamide

ZINC:

ZINC000263620957

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).