Chemical Components in the PDB

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0VC : Summary

Code

0VC

One-letter code

X

Molecule name

3-[(2S)-azetidin-2-ylmethoxy]-5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(2S)-azetidin-2-ylmethoxy]-5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridine
OpenEye OEToolkits 1.7.6 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridine

Formula

C15 H22 N2 O2

Formal charge

0

Molecular weight

262.347 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2cc(OCC1NCC1)cc(c2)C3CC3CCOC
SMILES CACTVS 3.370 COCC[CH]1C[CH]1c2cncc(OC[CH]3CCN3)c2
SMILES OpenEye OEToolkits 1.7.6 COCCC1CC1c2cc(cnc2)OCC3CCN3
Canonical SMILES CACTVS 3.370 COCC[C@H]1C[C@@H]1c2cncc(OC[C@@H]3CCN3)c2
Canonical SMILES OpenEye OEToolkits 1.7.6 COCC[C@H]1C[C@@H]1c2cc(cnc2)OC[C@@H]3CCN3

IUPAC InChI

InChI=1S/C15H22N2O2/c1-18-5-3-11-7-15(11)12-6-14(9-16-8-12)19-10-13-2-4-17-13/h6,8-9,11,13,15,17H,2-5,7,10H2,1H3/t11-,13-,15-/m0/s1

IUPAC InChI key

NMIIKXFGCKOYRV-WHOFXGATSA-N
0VC

wwPDB Information

Atom count

41 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-06

Last modified at

2013-10-11

Status

Released

Obsoleted

Not Assigned