Chemical Components in the PDB

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DN3 : Summary

Code

DN3

One-letter code

X

Molecule name

3-[(dimethylamino)methyl]-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(dimethylamino)methyl]-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide
OpenEye OEToolkits 1.7.6 3-[(dimethylamino)methyl]-N-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]benzamide

Formula

C17 H18 N6 O

Formal charge

0

Molecular weight

322.364 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1cccc(c1)CN(C)C)Nc2cccc(c2)c3nnnn3
SMILES CACTVS 3.370 CN(C)Cc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3
SMILES OpenEye OEToolkits 1.7.6 CN(C)Cc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3
Canonical SMILES CACTVS 3.370 CN(C)Cc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3
Canonical SMILES OpenEye OEToolkits 1.7.6 CN(C)Cc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3

IUPAC InChI

InChI=1S/C17H18N6O/c1-23(2)11-12-5-3-7-14(9-12)17(24)18-15-8-4-6-13(10-15)16-19-21-22-20-16/h3-10H,11H2,1-2H3,(H,18,24)(H,19,20,21,22)

IUPAC InChI key

YNFKRUNLXWQDEZ-UHFFFAOYSA-N
DN3

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-20

Last modified at

2012-03-23

Status

Released

Obsoleted

Not Assigned