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- ChemComp-ZZQ: 2-{[3-(2-METHOXYPHENYL)-4-OXO-3,4,5,6,7,8-HEXAHYDROQUINAZOLIN-2-Y... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZZQ
NameName: 2-{[3-(2-methoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl]sulfanyl}-N-quinoxalin-6-ylacetamide

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Chemical information

Composition
Formula: C25H23N5O3S / Number of atoms: 57 / Formula weight: 473.547 / Formal charge: 0
Others

2wxq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZZQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WXQ
History
Create componentNov 9, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / 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

ACDLabs 10.04O=C3C5=C(N=C(SCC(=O)Nc2cc1nccnc1cc2)N3c4ccccc4OC)CCCC5
CACTVS 3.352COc1ccccc1N2C(=O)C3=C(CCCC3)N=C2SCC(=O)Nc4ccc5nccnc5c4
OpenEye OEToolkits 1.6.1COc1ccccc1N2C(=O)C3=C(CCCC3)N=C2SCC(=O)Nc4ccc5c(c4)nccn5

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SMILES CANONICAL

CACTVS 3.352COc1ccccc1N2C(=O)C3=C(CCCC3)N=C2SCC(=O)Nc4ccc5nccnc5c4
OpenEye OEToolkits 1.6.1COc1ccccc1N2C(=O)C3=C(CCCC3)N=C2SCC(=O)Nc4ccc5c(c4)nccn5

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InChI

InChI 1.03InChI=1S/C25H23N5O3S/c1-33-22-9-5-4-8-21(22)30-24(32)17-6-2-3-7-18(17)29-25(30)34-15-23(31)28-16-10-11-19-20(14-16)27-13-12-26-19/h4-5,8-14H,2-3,6-7,15H2,1H3,(H,28,31)

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InChIKey

InChI 1.03AXVDURNCPXUGDZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{[3-(2-methoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl]sulfanyl}-N-quinoxalin-6-ylacetamide
OpenEye OEToolkits 1.6.12-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]-N-quinoxalin-6-yl-ethanamide

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PDB entries

Showing all 1 items

PDB-2wxq:
The crystal structure of the murine class IA PI 3-kinase p110delta in complex with AS15.

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