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- ChemComp-91L: 1-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 91L
NameName: 1-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

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Chemical information

Composition
Formula: C15H9NO5 / Number of atoms: 30 / Formula weight: 283.236 / Formal charge: 0
Others

5yv8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 91L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YV8
History
Create componentNov 30, 2017
Initial releaseDec 5, 2018
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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 12.01c1(cc(c3c(c1N)C(c2c(cccc2)C3=O)=O)O)C(O)=O
CACTVS 3.385Nc1c(cc(O)c2C(=O)c3ccccc3C(=O)c12)C(O)=O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385Nc1c(cc(O)c2C(=O)c3ccccc3C(=O)c12)C(O)=O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C15H9NO5/c16-12-8(15(20)21)5-9(17)10-11(12)14(19)7-4-2-1-3-6(7)13(10)18/h1-5,17H,16H2,(H,20,21)

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InChIKey

InChI 1.03MQFPVUCMBCTZAD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
OpenEye OEToolkits 2.0.61-azanyl-4-oxidanyl-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5yv8:
Structure of CaMKK2 in complex with CKI-002

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