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- ChemComp-SW4: 2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]pyridin-3-yl]cyclopr... -

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Basic information

EntryDatabase: PDB chemical components / ID: SW4
NameName: 2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]pyridin-3-yl]cyclopropyl]ethanol

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Chemical information

Composition
Formula: C14H20N2O2 / Number of atoms: 38 / Formula weight: 248.321 / Formal charge: 0
Others

4b5d

Type: non-polymer / PDB classification: HETAIN / Three letter code: SW4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4B5D
History
Create componentAug 3, 2012
Modify nameAug 29, 2012
Other modificationAug 29, 2012
Other modificationSep 17, 2012
Initial releaseSep 21, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01n2cc(OCC1NCC1)cc(c2)C3CC3CCO
CACTVS 3.385OCC[CH]1C[CH]1c2cncc(OC[CH]3CCN3)c2
OpenEye OEToolkits 1.9.2c1c(cncc1OCC2CCN2)C3CC3CCO

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SMILES CANONICAL

CACTVS 3.385OCC[C@H]1C[C@@H]1c2cncc(OC[C@@H]3CCN3)c2
OpenEye OEToolkits 1.9.2c1c(cncc1OC[C@@H]2CCN2)[C@H]3C[C@@H]3CCO

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InChI

InChI 1.03InChI=1S/C14H20N2O2/c17-4-2-10-6-14(10)11-5-13(8-15-7-11)18-9-12-1-3-16-12/h5,7-8,10,12,14,16-17H,1-4,6,9H2/t10-,12-,14-/m0/s1

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InChIKey

InChI 1.03FQIJPHXWIONJLF-JKOKRWQUSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(1R,2S)-2-{5-[(2S)-azetidin-2-ylmethoxy]pyridin-3-yl}cyclopropyl]ethanol
OpenEye OEToolkits 1.9.22-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]pyridin-3-yl]cyclopropyl]ethanol

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PDB entries

Showing all 1 items

PDB-4b5d:
Capitella teleta AChBP in complex with psychonicline (3-((2(S)- Azetidinyl)methoxy)-5-((1S,2R)-2-(2-hydroxyethyl)cyclopropyl)pyridine)

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