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- ChemComp-AQ0: 2-(cis-4-azidocyclohexyl)-4H-naphtho[1,2-b]pyran-4-one -

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Basic information

EntryDatabase: PDB chemical components / ID: AQ0
NameName: 2-(cis-4-azidocyclohexyl)-4H-naphtho[1,2-b]pyran-4-one

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Chemical information

Composition
Formula: C19H17N3O2 / Number of atoms: 41 / Formula weight: 319.357 / Formal charge: 0
Others

6iq5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AQ0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IQ5
History
Create componentNov 15, 2018
Initial releaseJan 30, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01c4c3c(c2OC(C1CCC(CC1)\N=[N+]=[N-])=CC(=O)c2cc3)ccc4
CACTVS 3.385[N-]=[N+]=N[CH]1CC[CH](CC1)C2=CC(=O)c3ccc4ccccc4c3O2
OpenEye OEToolkits 2.0.6c1ccc2c(c1)ccc3c2OC(=CC3=O)C4CCC(CC4)N=[N+]=[N-]

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SMILES CANONICAL

CACTVS 3.385[N-]=[N+]=N[C@@H]1CC[C@@H](CC1)C2=CC(=O)c3ccc4ccccc4c3O2
OpenEye OEToolkits 2.0.6c1ccc2c(c1)ccc3c2OC(=CC3=O)C4CCC(CC4)N=[N+]=[N-]

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InChI

InChI 1.03InChI=1S/C19H17N3O2/c20-22-21-14-8-5-13(6-9-14)18-11-17(23)16-10-7-12-3-1-2-4-15(12)19(16)24-18/h1-4,7,10-11,13-14H,5-6,8-9H2/t13-,14+

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InChIKey

InChI 1.03MCMLNAPQDOZTMY-OKILXGFUSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(cis-4-azidocyclohexyl)-4H-naphtho[1,2-b]pyran-4-one
OpenEye OEToolkits 2.0.62-(4-azidocyclohexyl)benzo[h]chromen-4-one

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PDB entries

Showing all 1 items

PDB-6iq5:
Crystal Structure of CYP1B1 and Inhibitor Having Azide Group

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