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- ChemComp-550: methyl (1R,2S)-2-(hydroxycarbamoyl)-1-{4-[(2-methylquinolin-4-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 550
NameName: methyl (1R,2S)-2-(hydroxycarbamoyl)-1-{4-[(2-methylquinolin-4-yl)methoxy]benzyl}cyclopropanecarboxylate

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Chemical information

Composition
Formula: C24H24N2O5 / Number of atoms: 55 / Formula weight: 420.458 / Formal charge: 0
Others

3edz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 550 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EDZ
History
Create componentSep 10, 2008
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 10.04O=C(NO)C1CC1(C(=O)OC)Cc4ccc(OCc2c3ccccc3nc(c2)C)cc4
CACTVS 3.341COC(=O)[C]1(C[CH]1C(=O)NO)Cc2ccc(OCc3cc(C)nc4ccccc34)cc2
OpenEye OEToolkits 1.5.0Cc1cc(c2ccccc2n1)COc3ccc(cc3)CC4(CC4C(=O)NO)C(=O)OC

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SMILES CANONICAL

CACTVS 3.341COC(=O)[C@]1(C[C@@H]1C(=O)NO)Cc2ccc(OCc3cc(C)nc4ccccc34)cc2
OpenEye OEToolkits 1.5.0Cc1cc(c2ccccc2n1)COc3ccc(cc3)C[C@@]4(C[C@@H]4C(=O)NO)C(=O)OC

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InChI

InChI 1.03InChI=1S/C24H24N2O5/c1-15-11-17(19-5-3-4-6-21(19)25-15)14-31-18-9-7-16(8-10-18)12-24(23(28)30-2)13-20(24)22(27)26-29/h3-11,20,29H,12-14H2,1-2H3,(H,26,27)/t20-,24+/m1/s1

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InChIKey

InChI 1.03HJWMYFBKJRVWJY-YKSBVNFPSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl (1R,2S)-2-(hydroxycarbamoyl)-1-{4-[(2-methylquinolin-4-yl)methoxy]benzyl}cyclopropanecarboxylate
OpenEye OEToolkits 1.5.0methyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate

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PDB entries

Showing all 1 items

PDB-3edz:
Crystal structure of catalytic domain of TACE with hydroxamate inhibitor

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