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- ChemComp-IY1: 5-methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indo... -

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Basic information

EntryDatabase: PDB chemical components / ID: IY1
NameName: 5-methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile
Synonyms: Indopy-1

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Chemical information

Composition
Formula: C19H12N4O3 / Number of atoms: 38 / Formula weight: 344.324 / Formal charge: 0
Others

6o9e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IY1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6O9E
History
Create componentMar 14, 2019
Initial releaseOct 23, 2019
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 12.01N#CC=2C(=O)N(c1ccc(cc1)[N+](=O)[O-])c3c(C=2)n(C)c4c3cccc4
CACTVS 3.385Cn1c2ccccc2c3N(C(=O)C(=Cc13)C#N)c4ccc(cc4)[N+]([O-])=O
OpenEye OEToolkits 2.0.7Cn1c2ccccc2c3c1C=C(C(=O)N3c4ccc(cc4)[N+](=O)[O-])C#N

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SMILES CANONICAL

CACTVS 3.385Cn1c2ccccc2c3N(C(=O)C(=Cc13)C#N)c4ccc(cc4)[N+]([O-])=O
OpenEye OEToolkits 2.0.7Cn1c2ccccc2c3c1C=C(C(=O)N3c4ccc(cc4)[N+](=O)[O-])C#N

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InChI

InChI 1.03InChI=1S/C19H12N4O3/c1-21-16-5-3-2-4-15(16)18-17(21)10-12(11-20)19(24)22(18)13-6-8-14(9-7-13)23(25)26/h2-10H,1H3

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InChIKey

InChI 1.03TZEXGCXFOXXFKH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile
OpenEye OEToolkits 2.0.75-methyl-1-(4-nitrophenyl)-2-oxidanylidene-pyrido[3,2-b]indole-3-carbonitrile

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PDB entries

Showing all 1 items

PDB-6o9e:
Structure of HIV-1 Reverse Transcriptase in complex with DNA and INDOPY-1

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