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- ChemComp-JBR: 4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-napht... -

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Basic information

EntryDatabase: PDB chemical components / ID: JBR
NameName: 4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid

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Chemical information

Composition
Formula: C23H16O6 / Number of atoms: 45 / Formula weight: 388.37 / Formal charge: 0
Others

7ere

Type: non-polymer / PDB classification: HETAIN / Three letter code: JBR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ERE
History
Create componentMay 12, 2021
Initial releaseJan 19, 2022
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / GtoPharmacology / NMRShiftDB / 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

CACTVS 3.385OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(O)=O)c1O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc(c(c2Cc3c4ccccc4cc(c3O)C(=O)O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(O)=O)c1O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc(c(c2Cc3c4ccccc4cc(c3O)C(=O)O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)

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InChIKey

InChI 1.03WLJNZVDCPSBLRP-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7ere:
Crystal structure of human Biliverdin IX-beta reductase B with Pyrantel Pamoate (PPA)

PDB-7xdf:
Cryo-EM structures of human mitochondrial NAD(P)+-dependent malic enzyme in a ternary complex with NAD+ and allosteric inhibitor EA

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