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- ChemComp-BHC: BENZENE HEXACARBOXYLIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: BHC
NameName: benzene hexacarboxylic acid

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Chemical information

Composition
Formula: C12H6O12 / Number of atoms: 30 / Formula weight: 342.169 / Formal charge: 0
Others

1bq4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BHC / Model coordinates PDB-ID: 1BQ4
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / ChEMBL / CompTox / DrugBank / PubChem / SureChEMBL / 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)c1c(c(c(c(c1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
CACTVS 3.341OC(=O)c1c(C(O)=O)c(C(O)=O)c(C(O)=O)c(C(O)=O)c1C(O)=O
OpenEye OEToolkits 1.5.0c1(c(c(c(c(c1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1c(C(O)=O)c(C(O)=O)c(C(O)=O)c(C(O)=O)c1C(O)=O
OpenEye OEToolkits 1.5.0c1(c(c(c(c(c1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)

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InChIKey

InChI 1.03YDSWCNNOKPMOTP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04benzene-1,2,3,4,5,6-hexacarboxylic acid
OpenEye OEToolkits 1.5.0benzene-1,2,3,4,5,6-hexacarboxylic acid

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PDB entries

Showing all 6 items

PDB-1bq4:
SACCHAROMYCES CEREVISIAE PHOSPHOGLYCERATE MUTASE IN COMPLEX WITH BENZENE HEXACARBOXYLATE

PDB-4cmx:
Crystal structure of Rv3378c

PDB-5hgp:
Hexameric HIV-1 CA in complex with hexacarboxybenzene

PDB-7pgb:
NaV_Ae1/Sp1CTD_pore-SAT09 complex

PDB-9p77:
Structure of Bovine Trypsin Complexed with Mellitic Acid at Room Temperature

PDB-9p7b:
The Structure of Bovine Trypsin Complexed With Mellitic Acid at 173 Degrees

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