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- ChemComp-CA2: (1S,3R,4R,5S)-1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)CYCLOHEXANECARB... -

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Basic information

EntryDatabase: PDB chemical components / ID: CA2
NameName: (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid
Synonyms: 1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)-CYCLOHEXANE-1-CARBOXYLIC ACID

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Chemical information

Composition
Formula: C16H22O6 / Number of atoms: 44 / Formula weight: 310.342 / Formal charge: 0
Others

2bt4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CA2 / Model coordinates PDB-ID: 2BT4
History
Create componentMay 26, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / DrugBank / Nikkaji / 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=C(O)C2(O)CC(O)C(O)C(CCCOc1ccccc1)C2
CACTVS 3.341O[CH]1C[C](O)(C[CH](CCCOc2ccccc2)[CH]1O)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)OCCCC2CC(CC(C2O)O)(C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341O[C@@H]1C[C@@](O)(C[C@H](CCCOc2ccccc2)[C@H]1O)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)OCCC[C@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O

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InChI

InChI 1.03InChI=1S/C16H22O6/c17-13-10-16(21,15(19)20)9-11(14(13)18)5-4-8-22-12-6-2-1-3-7-12/h1-3,6-7,11,13-14,17-18,21H,4-5,8-10H2,(H,19,20)/t11-,13+,14+,16-/m0/s1

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InChIKey

InChI 1.03SCUFESRLGCQXRX-DCDXPUDHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid
OpenEye OEToolkits 1.5.0(1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexane-1-carboxylic acid

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PDB entries

Showing all 2 items

PDB-2bt4:
Type II Dehydroquinase inhibitor complex

PDB-3n76:
Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with compound 5

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