BioLiP

PDB

BioLiP

PDB CCD ID:

6NK

Number of entries in BioLiP:

Chemical formula:

C14 H19 N5 O2

InChI:

InChI=1S/C14H19N5O2/c15-13(20)10-1-2-11-12(9-10)18-14(17-11)16-3-4-19-5-7-21-8-6-19/h1-2,9H,3-8H2,(H2,15,20)(H2,16,17,18)

InChIKey:

YAZZCCWYYDHQPD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)c1ccc2nc(NCCN3CCOCC3)[nH]c2c1
ACDLabs 12.01	c3(C(=O)N)ccc1c(nc(n1)NCCN2CCOCC2)c3
OpenEye OEToolkits 2.0.4	c1cc2c(cc1C(=O)N)[nH]c(n2)NCCN3CCOCC3

Name:

2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazole-6-carboxamide

ChEMBL:

CHEMBL4635368

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).