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- ChemComp-RJP: (1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]cycloh... -

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Basic information

EntryDatabase: PDB chemical components / ID: RJP
NameName: (1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]cyclohex-2-ene-1-carboxylic acid

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Chemical information

Composition
Formula: C16H17NO6 / Number of atoms: 40 / Formula weight: 319.309 / Formal charge: 0
Others

3n86

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RJP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3N86
History
Create componentJun 3, 2010
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 12.01O=C(O)C1(O)C=C(C(=O)C(O)C1)CCC(=O)Nc2ccccc2
CACTVS 3.370O[CH]1C[C](O)(C=C(CCC(=O)Nc2ccccc2)C1=O)C(O)=O
OpenEye OEToolkits 1.7.0c1ccc(cc1)NC(=O)CCC2=CC(CC(C2=O)O)(C(=O)O)O

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SMILES CANONICAL

CACTVS 3.370O[C@@H]1C[C@@](O)(C=C(CCC(=O)Nc2ccccc2)C1=O)C(O)=O
OpenEye OEToolkits 1.7.0c1ccc(cc1)NC(=O)CCC2=C[C@](C[C@H](C2=O)O)(C(=O)O)O

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InChI

InChI 1.03InChI=1S/C16H17NO6/c18-12-9-16(23,15(21)22)8-10(14(12)20)6-7-13(19)17-11-4-2-1-3-5-11/h1-5,8,12,18,23H,6-7,9H2,(H,17,19)(H,21,22)/t12-,16+/m1/s1

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InChIKey

InChI 1.03LCRSMARNUPCDAZ-WBMJQRKESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]cyclohex-2-ene-1-carboxylic acid
OpenEye OEToolkits 1.7.0(1R,5R)-1,5-dihydroxy-4-oxo-3-(3-oxo-3-phenylazanyl-propyl)cyclohex-2-ene-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3n86:
Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with inhibitor 4

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