Chemical Components in the PDB

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54F : Summary

Code

54F

One-letter code

X

Molecule name

3-(pyridin-2-yloxy)aniline

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(pyridin-2-yloxy)aniline
OpenEye OEToolkits 1.7.6 3-pyridin-2-yloxyaniline

Formula

C11 H10 N2 O

Formal charge

0

Molecular weight

186.21 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(c1cc(N)ccc1)c2ncccc2
SMILES CACTVS 3.370 Nc1cccc(Oc2ccccn2)c1
SMILES OpenEye OEToolkits 1.7.6 c1ccnc(c1)Oc2cccc(c2)N
Canonical SMILES CACTVS 3.370 Nc1cccc(Oc2ccccn2)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccnc(c1)Oc2cccc(c2)N

IUPAC InChI

InChI=1S/C11H10N2O/c12-9-4-3-5-10(8-9)14-11-6-1-2-7-13-11/h1-8H,12H2

IUPAC InChI key

CLQMOPKXIBQKKG-UHFFFAOYSA-N
54F

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-02

Last modified at

2012-11-23

Status

Released

Obsoleted

Not Assigned