Chemical Components in the PDB

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6N1 : Summary

Code

6N1

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazole-6-carbohydrazide
OpenEye OEToolkits 2.0.4 2-(2-morpholin-4-ylethylamino)-3~{H}-benzimidazole-5-carbohydrazide

Formula

C14 H20 N6 O2

Formal charge

0

Molecular weight

304.348 Da

SMILES

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

IUPAC InChI

InChI=1S/C14H20N6O2/c15-19-13(21)10-1-2-11-12(9-10)18-14(17-11)16-3-4-20-5-7-22-8-6-20/h1-2,9H,3-8,15H2,(H,19,21)(H2,16,17,18)

IUPAC InChI key

IGHUHXQGMJQAFS-UHFFFAOYSA-N
6N1

wwPDB Information

Atom count

42 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-10

Last modified at

2017-05-19

Status

Released

Obsoleted

Not Assigned