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- ChemComp-BKC: Bongkrekic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: BKC
NameName: Bongkrekic acid / Synonyms: Bongkrek acid
Commenttoxin*YM

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Chemical information

Composition
Formula: C28H38O7 / Number of atoms: 73 / Formula weight: 486.597 / Formal charge: 0
Others

6gci

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BKC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GCI
History
Create componentApr 17, 2018
Initial releaseJan 9, 2019
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / CompTox / Metabolights / 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

CACTVS 3.385CO[CH](CC=CC=CCCC=CC[CH](C)C=CC(CC(O)=O)=CC(O)=O)C(C)=CC=C(C)C(O)=O
OpenEye OEToolkits 2.0.6CC(CC=CCCC=CC=CCC(C(=CC=C(C)C(=O)O)C)OC)C=CC(=CC(=O)O)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385CO[C@H](C/C=C\C=C\CC/C=C/C[C@H](C)/C=C/C(CC(O)=O)=C\C(O)=O)\C(C)=C/C=C(\C)C(O)=O
OpenEye OEToolkits 2.0.6C[C@@H](C/C=C/CC/C=C/C=C\C[C@H](/C(=C\C=C(/C)\C(=O)O)/C)OC)/C=C/C(=C\C(=O)O)/CC(=O)O

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InChI

InChI 1.03InChI=1S/C28H38O7/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34)/b8-6+,11-9+,12-10-,18-15+,22-16-,23-17+,24-19+/t21-,25+/m0/s1

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InChIKey

InChI 1.03SHCXABJSXUACKU-WUTQZGRKSA-N

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PDB entries

Showing all 1 items

PDB-6gci:
Structure of the bongkrekic acid-inhibited mitochondrial ADP/ATP carrier

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