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- ChemComp-WP5: METHYL [(4S)-6-BROMO-2-METHYL-4-PHENYLQUINAZOLIN-3(4H)-YL]ACETATE -

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Basic information

EntryDatabase: PDB chemical components / ID: WP5
NameName: methyl [(4S)-6-bromo-2-methyl-4-phenylquinazolin-3(4H)-yl]acetate

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Chemical information

Composition
Formula: C18H17BrN2O2 / Number of atoms: 40 / Formula weight: 373.244 / Formal charge: 0
Others

2wp5

Type: non-polymer / PDB classification: HETAIN / Three letter code: WP5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WP5
History
Create componentAug 3, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04Brc2ccc1N=C(N(C(c1c2)c3ccccc3)CC(=O)OC)C
CACTVS 3.352COC(=O)CN1[CH](c2ccccc2)c3cc(Br)ccc3N=C1C
OpenEye OEToolkits 1.6.1CC1=Nc2ccc(cc2C(N1CC(=O)OC)c3ccccc3)Br

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SMILES CANONICAL

CACTVS 3.352COC(=O)CN1[C@@H](c2ccccc2)c3cc(Br)ccc3N=C1C
OpenEye OEToolkits 1.6.1CC1=Nc2ccc(cc2[C@@H](N1CC(=O)OC)c3ccccc3)Br

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InChI

InChI 1.03InChI=1S/C18H17BrN2O2/c1-12-20-16-9-8-14(19)10-15(16)18(13-6-4-3-5-7-13)21(12)11-17(22)23-2/h3-10,18H,11H2,1-2H3/t18-/m0/s1

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InChIKey

InChI 1.03ZWSKQYINLNUCMK-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl [(4S)-6-bromo-2-methyl-4-phenylquinazolin-3(4H)-yl]acetate
OpenEye OEToolkits 1.6.1methyl 2-[(4S)-6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl]ethanoate

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PDB entries

Showing all 1 items

PDB-2wp5:
Trypanosoma brucei trypanothione reductase in complex with 3,4- dihydroquinazoline inhibitor (DDD00065414)

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