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- ChemComp-HFK: 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: HFK
NameName: 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one

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Chemical information

Composition
Formula: C20H22N4O2 / Number of atoms: 48 / Formula weight: 350.414 / Formal charge: 0
Others

6q3x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HFK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q3X
History
Create componentDec 5, 2018
Other modificationDec 19, 2018
Initial releaseJan 23, 2019
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 3.385O=C1CCCC2=C1C3(CCCCC3)N=C(N2)Nc4oc5ccccc5n4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)nc(o2)NC3=NC4(CCCCC4)C5=C(N3)CCCC5=O

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SMILES CANONICAL

CACTVS 3.385O=C1CCCC2=C1C3(CCCCC3)N=C(N2)Nc4oc5ccccc5n4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)nc(o2)NC3=NC4(CCCCC4)C5=C(N3)CCCC5=O

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InChI

InChI 1.03InChI=1S/C20H22N4O2/c25-15-9-6-8-14-17(15)20(11-4-1-5-12-20)24-18(21-14)23-19-22-13-7-2-3-10-16(13)26-19/h2-3,7,10H,1,4-6,8-9,11-12H2,(H2,21,22,23,24)

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InChIKey

InChI 1.03AZBGHUMVHJKFOO-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one

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