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- ChemComp-LZS: N-{6-(CYCLOPROPYLMETHOXY)-7-METHOXY-2-[6-(2-METHYLPROPYL)-5-OXO-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: LZS
NameName: N-{6-(cyclopropylmethoxy)-7-methoxy-2-[6-(2-methylpropyl)-5-oxo-3,4,5,6-tetrahydro-2,6-naphthyridin-2(1H)-yl]quinazolin-4-yl}-2,2,2-trifluoroethanesulfonamide

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Chemical information

Composition
Formula: C27H32F3N5O5S / Number of atoms: 73 / Formula weight: 595.634 / Formal charge: 0
Others

2w0w

Type: non-polymer / Three letter code: LZS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2W0W
History
Create componentOct 10, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04FC(F)(F)CS(=O)(=O)Nc3nc(nc2cc(OC)c(OCC1CC1)cc23)N5CCC4=C(C=CN(C4=O)CC(C)C)C5
CACTVS 3.341COc1cc2nc(nc(N[S](=O)(=O)CC(F)(F)F)c2cc1OCC3CC3)N4CCC5=C(C4)C=CN(CC(C)C)C5=O
OpenEye OEToolkits 1.5.0CC(C)CN1C=CC2=C(C1=O)CCN(C2)c3nc4cc(c(cc4c(n3)NS(=O)(=O)CC(F)(F)F)OCC5CC5)OC

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SMILES CANONICAL

CACTVS 3.341COc1cc2nc(nc(N[S](=O)(=O)CC(F)(F)F)c2cc1OCC3CC3)N4CCC5=C(C4)C=CN(CC(C)C)C5=O
OpenEye OEToolkits 1.5.0CC(C)CN1C=CC2=C(C1=O)CCN(C2)c3nc4cc(c(cc4c(n3)NS(=O)(=O)CC(F)(F)F)OCC5CC5)OC

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InChI

InChI 1.03InChI=1S/C27H32F3N5O5S/c1-16(2)12-34-8-6-18-13-35(9-7-19(18)25(34)36)26-31-21-11-22(39-3)23(40-14-17-4-5-17)10-20(21)24(32-26)33-41(37,38)15-27(28,29)30/h6,8,10-11,16-17H,4-5,7,9,12-15H2,1-3H3,(H,31,32,33)

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InChIKey

InChI 1.03HFFZUKFYGADHSF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{6-(cyclopropylmethoxy)-7-methoxy-2-[6-(2-methylpropyl)-5-oxo-3,4,5,6-tetrahydro-2,6-naphthyridin-2(1H)-yl]quinazolin-4-yl}-2,2,2-trifluoroethanesulfonamide
OpenEye OEToolkits 1.5.0N-[6-(cyclopropylmethoxy)-7-methoxy-2-[6-(2-methylpropyl)-5-oxo-3,4-dihydro-1H-2,6-naphthyridin-2-yl]quinazolin-4-yl]-2,2,2-trifluoro-ethanesulfonamide

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PDB entries

Showing all 1 items

PDB-2w0w:
Crystal structure of Glmu from Haemophilus influenzae in complex with quinazoline inhibitor 2

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