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- ChemComp-NTV: (2S)-N-(3-chloro-2-methylphenyl)oxolane-2-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: NTV
NameName: (2S)-N-(3-chloro-2-methylphenyl)oxolane-2-carboxamide

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Chemical information

Composition
Formula: C12H14ClNO2 / Number of atoms: 30 / Formula weight: 239.698 / Formal charge: 0
Others

5qqv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NTV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QQV
History
Create componentMay 28, 2019
Initial releaseAug 7, 2019
External linksUniChem / ChemSpider / 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 12.01N(C(=O)C1CCCO1)c2cccc(c2C)Cl
CACTVS 3.385Cc1c(Cl)cccc1NC(=O)[CH]2CCCO2
OpenEye OEToolkits 2.0.6Cc1c(cccc1Cl)NC(=O)C2CCCO2

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SMILES CANONICAL

CACTVS 3.385Cc1c(Cl)cccc1NC(=O)[C@@H]2CCCO2
OpenEye OEToolkits 2.0.6Cc1c(cccc1Cl)NC(=O)[C@@H]2CCCO2

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InChI

InChI 1.03InChI=1S/C12H14ClNO2/c1-8-9(13)4-2-5-10(8)14-12(15)11-6-3-7-16-11/h2,4-5,11H,3,6-7H2,1H3,(H,14,15)/t11-/m0/s1

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InChIKey

InChI 1.03BKWNJEPRFSSIFE-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-N-(3-chloro-2-methylphenyl)oxolane-2-carboxamide
OpenEye OEToolkits 2.0.6(2~{S})-~{N}-(3-chloranyl-2-methyl-phenyl)oxolane-2-carboxamide

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PDB entries

Showing all 4 items

PDB-5qqv:
PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z1545312521

PDB-5r5u:
PanDDA analysis group deposition -- Crystal Structure of FIBRINOGEN-LIKE GLOBE DOMAIN OF HUMAN TENASCIN-C in complex with Z1545312521

PDB-5ryn:
EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z1545312521

PDB-7hnr:
PanDDA analysis group deposition -- Crystal Structure of TRIM21 in complex with Z1545312521

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