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- ChemComp-HCA: 3-HYDROXY-3-CARBOXY-ADIPIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: HCA
NameName: 3-hydroxy-3-carboxy-adipic acid

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Chemical information

Composition
Formula: C7H10O7 / Number of atoms: 24 / Formula weight: 206.15 / Formal charge: 0
Others

1qh8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HCA / Model coordinates PDB-ID: 1QH8
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / CompTox / HMDB / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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)CC(O)(C(=O)O)CCC(=O)O
CACTVS 3.341OC(=O)CC[C](O)(CC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C(CC(CC(=O)O)(C(=O)O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)CC[C@@](O)(CC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C(C[C@@](CC(=O)O)(C(=O)O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/t7-/m1/s1

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InChIKey

InChI 1.03XKJVEVRQMLKSMO-SSDOTTSWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-2-hydroxybutane-1,2,4-tricarboxylic acid
OpenEye OEToolkits 1.5.0(2R)-2-hydroxybutane-1,2,4-tricarboxylic acid

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