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- ChemComp-86L: (3-chloranyl-4-propan-2-yloxy-phenyl)methanamine -

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Basic information

EntryDatabase: PDB chemical components / ID: 86L
NameName: (3-chloranyl-4-propan-2-yloxy-phenyl)methanamine

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Chemical information

Composition
Formula: C10H14ClNO / Number of atoms: 27 / Formula weight: 199.677 / Formal charge: 0
Others

5mod

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 86L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MOD
History
Create componentDec 14, 2016
Initial releaseMay 24, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385CC(C)Oc1ccc(CN)cc1Cl
OpenEye OEToolkits 2.0.6CC(C)Oc1ccc(cc1Cl)CN

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SMILES CANONICAL

CACTVS 3.385CC(C)Oc1ccc(CN)cc1Cl
OpenEye OEToolkits 2.0.6CC(C)Oc1ccc(cc1Cl)CN

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InChI

InChI 1.03InChI=1S/C10H14ClNO/c1-7(2)13-10-4-3-8(6-12)5-9(10)11/h3-5,7H,6,12H2,1-2H3

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InChIKey

InChI 1.03IMVIKRQERQOQKJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(3-chloranyl-4-propan-2-yloxy-phenyl)methanamine

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PDB entries

Showing all 1 items

PDB-5mod:
Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound

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