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- ChemComp-QG5: (1M)-2-amino-1-(5-hydroxy-2-methylphenyl)-1H-pyrrolo[2,3-b]quinox... -

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Basic information

EntryDatabase: PDB chemical components / ID: QG5
NameName: (1M)-2-amino-1-(5-hydroxy-2-methylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

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Chemical information

Composition
Formula: C18H15N5O2 / Number of atoms: 40 / Formula weight: 333.344 / Formal charge: 0
Others

8d6f

Type: non-polymer / PDB classification: HETAIN / Three letter code: QG5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8D6F
History
Create componentJun 9, 2022
Initial releaseJul 27, 2022
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 12.01NC(=O)c1c2nc3ccccc3nc2n(c1N)c1cc(O)ccc1C
CACTVS 3.385Cc1ccc(O)cc1n2c(N)c(C(N)=O)c3nc4ccccc4nc23
OpenEye OEToolkits 2.0.7Cc1ccc(cc1n2c(c(c3c2nc4ccccc4n3)C(=O)N)N)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(O)cc1n2c(N)c(C(N)=O)c3nc4ccccc4nc23
OpenEye OEToolkits 2.0.7Cc1ccc(cc1n2c(c(c3c2nc4ccccc4n3)C(=O)N)N)O

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InChI

InChI 1.03InChI=1S/C18H15N5O2/c1-9-6-7-10(24)8-13(9)23-16(19)14(17(20)25)15-18(23)22-12-5-3-2-4-11(12)21-15/h2-8,24H,19H2,1H3,(H2,20,25)

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InChIKey

InChI 1.03ZHMCGBRGDVCXLS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1M)-2-amino-1-(5-hydroxy-2-methylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
OpenEye OEToolkits 2.0.72-azanyl-1-(2-methyl-5-oxidanyl-phenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

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PDB entries

Showing all 1 items

PDB-8d6f:
Crystal Structure of Human Myt1 Kinase domain Bounded with Eph receptor inhibitor / compound 41

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