Chemical Components in the PDB

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AT6 : Summary

Code

AT6

One-letter code

X

Molecule name

N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-4-cyanobenzamide
OpenEye OEToolkits 1.5.0 N-[2-(6-amino-4-methyl-pyridin-2-yl)ethyl]-4-cyano-benzamide

Formula

C16 H16 N4 O

Formal charge

0

Molecular weight

280.324 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#Cc1ccc(cc1)C(=O)NCCc2nc(N)cc(c2)C
SMILES CACTVS 3.341 Cc1cc(N)nc(CCNC(=O)c2ccc(cc2)C#N)c1
SMILES OpenEye OEToolkits 1.5.0 Cc1cc(nc(c1)N)CCNC(=O)c2ccc(cc2)C#N
Canonical SMILES CACTVS 3.341 Cc1cc(N)nc(CCNC(=O)c2ccc(cc2)C#N)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc(nc(c1)N)CCNC(=O)c2ccc(cc2)C#N

IUPAC InChI

InChI=1S/C16H16N4O/c1-11-8-14(20-15(18)9-11)6-7-19-16(21)13-4-2-12(10-17)3-5-13/h2-5,8-9H,6-7H2,1H3,(H2,18,20)(H,19,21)

IUPAC InChI key

QINCZVSBLITNRD-UHFFFAOYSA-N
AT6

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-12-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned