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- ChemComp-9R5: [(2~{R})-6-chloranyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanamine -

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Basic information

EntryDatabase: PDB chemical components / ID: 9R5
NameName: [(2~{R})-6-chloranyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanamine

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Chemical information

Composition
Formula: C9H10ClNO2 / Number of atoms: 23 / Formula weight: 199.634 / Formal charge: 0
Others

5ocg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9R5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OCG
History
Create componentJun 30, 2017
Initial releaseAug 22, 2018
External linksUniChem / ChemSpider / PubChem / 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 3.385NC[CH]1COc2cc(Cl)ccc2O1
OpenEye OEToolkits 2.0.6c1cc2c(cc1Cl)OCC(O2)CN

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SMILES CANONICAL

CACTVS 3.385NC[C@@H]1COc2cc(Cl)ccc2O1
OpenEye OEToolkits 2.0.6c1cc2c(cc1Cl)OC[C@H](O2)CN

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InChI

InChI 1.03InChI=1S/C9H10ClNO2/c10-6-1-2-8-9(3-6)12-5-7(4-11)13-8/h1-3,7H,4-5,11H2/t7-/m1/s1

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InChIKey

InChI 1.03OGSHRCYGTQQEAO-SSDOTTSWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[(2~{R})-6-chloranyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanamine

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PDB entries

Showing all 2 items

PDB-5ocg:
Discovery of small molecules binding to KRAS via high affinity antibody fragment competition method.

PDB-5oct:
Discovery of small molecules binding to KRAS via high affinity antibody fragment competition method.

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