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- ChemComp-QV2: 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: QV2
NameName: 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one

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Chemical information

Composition
Formula: C19H20N4O2 / Number of atoms: 45 / Formula weight: 336.388 / Formal charge: 0
Others

6zfh

Type: non-polymer / PDB classification: HETAIN / Three letter code: QV2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZFH
History
Create componentAug 13, 2020
Initial releaseJun 30, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / 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 3.385O=C1CCCC2=C1C3(CCCC3)N=C(N2)Nc4oc5ccccc5n4
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nc(o2)NC3=NC4(CCCC4)C5=C(N3)CCCC5=O

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SMILES CANONICAL

CACTVS 3.385O=C1CCCC2=C1C3(CCCC3)N=C(N2)Nc4oc5ccccc5n4
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nc(o2)NC3=NC4(CCCC4)C5=C(N3)CCCC5=O

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InChI

InChI 1.03InChI=1S/C19H20N4O2/c24-14-8-5-7-13-16(14)19(10-3-4-11-19)23-17(20-13)22-18-21-12-6-1-2-9-15(12)25-18/h1-2,6,9H,3-5,7-8,10-11H2,(H2,20,21,22,23)

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InChIKey

InChI 1.03FDNVTCDQGOVLPM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6zfh:
Structure of human galactokinase in complex with galactose and 2'-(benzo[d]oxazol-2-ylamino)-7',8'-dihydro-1'H-spiro[cyclopentane-1,4'-quinazolin]-5'(6'H)-one

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