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- ChemComp-ZHA: ~{N}-(5-oxidanylidene-7,8-dihydro-6~{H}-naphthalen-2-yl)ethanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: ZHA
NameName: ~{N}-(5-oxidanylidene-7,8-dihydro-6~{H}-naphthalen-2-yl)ethanamide

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Chemical information

Composition
Formula: C12H13NO2 / Number of atoms: 28 / Formula weight: 203.237 / Formal charge: 0
Others

5mxk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZHA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MXK
History
Create componentJan 23, 2017
Initial releaseMay 31, 2017
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / 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

CACTVS 3.385CC(=O)Nc1ccc2C(=O)CCCc2c1
OpenEye OEToolkits 2.0.6CC(=O)Nc1ccc2c(c1)CCCC2=O

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SMILES CANONICAL

CACTVS 3.385CC(=O)Nc1ccc2C(=O)CCCc2c1
OpenEye OEToolkits 2.0.6CC(=O)Nc1ccc2c(c1)CCCC2=O

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InChI

InChI 1.03InChI=1S/C12H13NO2/c1-8(14)13-10-5-6-11-9(7-10)3-2-4-12(11)15/h5-7H,2-4H2,1H3,(H,13,14)

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InChIKey

InChI 1.03WEBCZGJWXXPNHB-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-(5-oxidanylidene-7,8-dihydro-6~{H}-naphthalen-2-yl)ethanamide

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PDB entries

Showing all 4 items

PDB-5mxk:
Structure of Mycobacterium Tuberculosis Transcriptional Regulatory Repressor Protein (EthR) in complex with fragment 7G9.

PDB-5r69:
XChem group deposition -- Crystal Structure of human YEATS4 in complex with XS038644e

PDB-5s8f:
XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with N00572d (space group C2)

PDB-7grm:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-9

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