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- ChemComp-XRA: 2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: XRA
NameName: 2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine
Synonyms: Prazosin

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Chemical information

Composition
Formula: C19H21N5O4 / Number of atoms: 49 / Formula weight: 383.401 / Formal charge: 0
Others

3owx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XRA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OWX
History
Create componentSep 24, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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 12.01O=C(N3CCN(c2nc1cc(OC)c(OC)cc1c(n2)N)CC3)c4occc4
CACTVS 3.370COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4occc4
OpenEye OEToolkits 1.7.0COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)c4ccco4

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SMILES CANONICAL

CACTVS 3.370COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4occc4
OpenEye OEToolkits 1.7.0COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)c4ccco4

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InChI

InChI 1.03InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)

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InChIKey

InChI 1.03IENZQIKPVFGBNW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl](furan-2-yl)methanone
OpenEye OEToolkits 1.7.0[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone

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PDB entries

Showing all 1 items

PDB-3owx:
X-ray Structural study of quinone reductase II inhibition by compounds with micromolar to nanomolar range IC50 values

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