Chemical Components in the PDB

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8AP : Summary

Code

8AP

One-letter code

X

Molecule name

N~3~-BENZYLPYRIDINE-2,3-DIAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N~3~-benzylpyridine-2,3-diamine
OpenEye OEToolkits 1.5.0 N'-(phenylmethyl)pyridine-2,3-diamine

Formula

C12 H13 N3

Formal charge

0

Molecular weight

199.252 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2cccc(NCc1ccccc1)c2N
SMILES CACTVS 3.341 Nc1ncccc1NCc2ccccc2
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CNc2cccnc2N
Canonical SMILES CACTVS 3.341 Nc1ncccc1NCc2ccccc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CNc2cccnc2N

IUPAC InChI

InChI=1S/C12H13N3/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8,15H,9H2,(H2,13,14)

IUPAC InChI key

MUKAGFLFIMVSQN-UHFFFAOYSA-N
8AP

wwPDB Information

Atom count

28 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-01-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned