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- ChemComp-NVM: [(4R)-4-methyl-2,3,4,5-tetrahydro-1H-azepin-1-yl](1,3-thiazol-4-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: NVM
NameName: [(4R)-4-methyl-2,3,4,5-tetrahydro-1H-azepin-1-yl](1,3-thiazol-4-yl)methanone

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Chemical information

Composition
Formula: C11H14N2OS / Number of atoms: 29 / Formula weight: 222.307 / Formal charge: 0
Others

5qra

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NVM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QRA
History
Create componentMay 28, 2019
Other modificationJul 1, 2019
Initial releaseAug 7, 2019
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

ACDLabs 12.01N1(CCC(C)CC=C1)C(=O)c2cscn2
CACTVS 3.385C[CH]1CCN(C=CC1)C(=O)c2cscn2
OpenEye OEToolkits 2.0.6CC1CCN(C=CC1)C(=O)c2cscn2

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CCN(C=CC1)C(=O)c2cscn2
OpenEye OEToolkits 2.0.6C[C@H]1CCN(C=CC1)C(=O)c2cscn2

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InChI

InChI 1.03InChI=1S/C11H14N2OS/c1-9-3-2-5-13(6-4-9)11(14)10-7-15-8-12-10/h2,5,7-9H,3-4,6H2,1H3/t9-/m1/s1

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InChIKey

InChI 1.03UZPOAAASLKBFBY-SECBINFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(4R)-4-methyl-2,3,4,5-tetrahydro-1H-azepin-1-yl](1,3-thiazol-4-yl)methanone
OpenEye OEToolkits 2.0.6[(4~{R})-4-methyl-2,3,4,5-tetrahydroazepin-1-yl]-(1,3-thiazol-4-yl)methanone

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PDB entries

Showing all 1 items

PDB-5qra:
PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z1101755952

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