BioLiP

PDB

BioLiP

PDB CCD ID:

CQT

Number of entries in BioLiP:

Chemical formula:

C14 H19 N7 O2

InChI:

InChI=1S/C14H19N7O2/c22-14(16-3-1-5-21-6-8-23-9-7-21)12-10-11(2-4-15-12)13-17-19-20-18-13/h2,4,10H,1,3,5-9H2,(H,16,22)(H,17,18,19,20)

InChIKey:

DTCDEBDILWHQER-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(NCCCN1CCOCC1)c2cc(ccn2)c3n[nH]nn3
OpenEye OEToolkits 2.0.6	c1cnc(cc1c2n[nH]nn2)C(=O)NCCCN3CCOCC3

Name:

~{N}-(3-morpholin-4-ylpropyl)-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide

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).