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- ChemComp-45N: N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine -

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Basic information

EntryDatabase: PDB chemical components / ID: 45N
NameName: N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine

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Chemical information

Composition
Formula: C13H17NO2 / Number of atoms: 33 / Formula weight: 219.28 / Formal charge: 0
Others

4y3d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 45N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y3D
History
Create componentFeb 10, 2015
Initial releaseFeb 17, 2016
External linksUniChem / ChemSpider / CompTox / PubChem / 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 12.01O1c2ccc(cc2OC1)CNC3CCCC3
CACTVS 3.385C1CCC(C1)NCc2ccc3OCOc3c2
OpenEye OEToolkits 1.9.2c1cc2c(cc1CNC3CCCC3)OCO2

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SMILES CANONICAL

CACTVS 3.385C1CCC(C1)NCc2ccc3OCOc3c2
OpenEye OEToolkits 1.9.2c1cc2c(cc1CNC3CCCC3)OCO2

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InChI

InChI 1.03InChI=1S/C13H17NO2/c1-2-4-11(3-1)14-8-10-5-6-12-13(7-10)16-9-15-12/h5-7,11,14H,1-4,8-9H2

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InChIKey

InChI 1.03LOYZMUZNAPZSOX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine
OpenEye OEToolkits 1.9.2N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine

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PDB entries

Showing all 3 items

PDB-4y3d:
Endothiapepsin in complex with fragment 321

PDB-6gtu:
17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with fragment J6

PDB-7o6s:
Crystal structure of a shortened IpgC variant in complex with N-(2H-1,3-benzodioxol-5-ylmethyl)cyclopentanamine

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