Chemical Components in the PDB

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3IP : Summary

Code

3IP

One-letter code

X

Molecule name

3-(BENZYLOXY)PYRIDIN-2-AMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(benzyloxy)pyridin-2-amine
OpenEye OEToolkits 1.5.0 3-phenylmethoxypyridin-2-amine

Formula

C12 H12 N2 O

Formal charge

0

Molecular weight

200.236 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(c1cccnc1N)Cc2ccccc2
SMILES CACTVS 3.341 Nc1ncccc1OCc2ccccc2
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)COc2cccnc2N
Canonical SMILES CACTVS 3.341 Nc1ncccc1OCc2ccccc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)COc2cccnc2N

IUPAC InChI

InChI=1S/C12H12N2O/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14)

IUPAC InChI key

NMCBWICNRJLKKM-UHFFFAOYSA-N
3IP

wwPDB Information

Atom count

27 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-09-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned