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- ChemComp-XNW: (1R,2R,4S,5R)-1,4,5-TRIHYDROXY-2-(4-METHOXYBENZYL)-3-OXOCYCLOHEXA... -

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Basic information

EntryDatabase: PDB chemical components / ID: XNW
NameName: (1R,2R,4S,5R)-1,4,5-trihydroxy-2-(4-methoxybenzyl)-3-oxocyclohexanecarboxylic acid
Synonyms: (2R)-2-METHOXYBENZYL-3-DEHYDROQUINIC ACID

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Chemical information

Composition
Formula: C15H18O7 / Number of atoms: 40 / Formula weight: 310.299 / Formal charge: 0
Others

2xb8

Type: non-polymer / PDB classification: HETAIN / Three letter code: XNW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XB8
History
Create componentApr 8, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / PubChem / PubChem_TPharma / 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=C1C(O)C(O)CC(O)(C(=O)O)C1Cc2ccc(OC)cc2
CACTVS 3.352COc1ccc(C[CH]2C(=O)[CH](O)[CH](O)C[C]2(O)C(O)=O)cc1
OpenEye OEToolkits 1.6.1COc1ccc(cc1)CC2C(=O)C(C(CC2(C(=O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.352COc1ccc(C[C@H]2C(=O)[C@@H](O)[C@H](O)C[C@]2(O)C(O)=O)cc1
OpenEye OEToolkits 1.6.1COc1ccc(cc1)C[C@H]2C(=O)[C@H]([C@@H](C[C@@]2(C(=O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C15H18O7/c1-22-9-4-2-8(3-5-9)6-10-12(17)13(18)11(16)7-15(10,21)14(19)20/h2-5,10-11,13,16,18,21H,6-7H2,1H3,(H,19,20)/t10-,11+,13-,15+/m0/s1

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InChIKey

InChI 1.03KDOXKRDIRCHNDT-YODMDTAWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,2R,4S,5R)-1,4,5-trihydroxy-2-(4-methoxybenzyl)-3-oxocyclohexanecarboxylic acid
OpenEye OEToolkits 1.6.1(1R,2R,4S,5R)-1,4,5-trihydroxy-2-[(4-methoxyphenyl)methyl]-3-oxo-cyclohexane-1-carboxylic acid

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PDB entries

Showing all 2 items

PDB-2xb8:
Structure of Mycobacterium tuberculosis type II dehydroquinase in complex with inhibitor compound (2R)-2-(4-methoxybenzyl)-3- dehydroquinic acid

PDB-2xb9:
Structure of Helicobacter pylori type II dehydroquinase in complex with inhibitor compound (2R)-2-(4-methoxybenzyl)-3-dehydroquinic acid

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