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- ChemComp-EQ2: 1-ethanoyl-9~{H}-pyrido[3,4-b]indole-3-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: EQ2
NameName: 1-ethanoyl-9~{H}-pyrido[3,4-b]indole-3-carboxylic acid

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Chemical information

Composition
Formula: C14H10N2O3 / Number of atoms: 29 / Formula weight: 254.241 / Formal charge: 0
Others

6g7y
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EQ2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G7Y
History
Create componentApr 7, 2018
Initial releaseSep 5, 2018
External linksUniChem / ChemSpider / ChEMBL / CompTox / Nikkaji / PubChem / 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 3.385CC(=O)c1nc(cc2c1[nH]c3ccccc23)C(O)=O
OpenEye OEToolkits 2.0.6CC(=O)c1c2c(cc(n1)C(=O)O)c3ccccc3[nH]2

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SMILES CANONICAL

CACTVS 3.385CC(=O)c1nc(cc2c1[nH]c3ccccc23)C(O)=O
OpenEye OEToolkits 2.0.6CC(=O)c1c2c(cc(n1)C(=O)O)c3ccccc3[nH]2

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InChI

InChI 1.03InChI=1S/C14H10N2O3/c1-7(17)12-13-9(6-11(16-12)14(18)19)8-4-2-3-5-10(8)15-13/h2-6,15H,1H3,(H,18,19)

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InChIKey

InChI 1.03RMLMLEMGHAUXDM-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-ethanoyl-9~{H}-pyrido[3,4-b]indole-3-carboxylic acid

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PDB entries

Showing all 2 items

PDB-6h1b:
Structure of amide bond synthetase Mcba K483A mutant from Marinactinospora thermotolerans

PDB-6sq8:
Structure of amide bond synthetase McbA from Marinactinospora thermotolerans

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