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- ChemComp-Q0B: 2-amino-1-(2-chlorophenyl)-N-(3-ethoxypropyl)-1H-pyrrolo[2,3-b]qu... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q0B
NameName: 2-amino-1-(2-chlorophenyl)-N-(3-ethoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

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Chemical information

Composition
Formula: C22H22ClN5O2 / Number of atoms: 52 / Formula weight: 423.895 / Formal charge: 0
Others

4p5q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q0B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4P5Q
History
Create componentMar 21, 2014
Initial releaseAug 13, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / PubChem / 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 12.01Clc1ccccc1n3c(c(c2nc4ccccc4nc23)C(=O)NCCCOCC)N
CACTVS 3.385CCOCCCNC(=O)c1c(N)n(c2ccccc2Cl)c3nc4ccccc4nc13
OpenEye OEToolkits 1.9.2CCOCCCNC(=O)c1c2c(nc3ccccc3n2)n(c1N)c4ccccc4Cl

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SMILES CANONICAL

CACTVS 3.385CCOCCCNC(=O)c1c(N)n(c2ccccc2Cl)c3nc4ccccc4nc13
OpenEye OEToolkits 1.9.2CCOCCCNC(=O)c1c2c(nc3ccccc3n2)n(c1N)c4ccccc4Cl

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InChI

InChI 1.03InChI=1S/C22H22ClN5O2/c1-2-30-13-7-12-25-22(29)18-19-21(27-16-10-5-4-9-15(16)26-19)28(20(18)24)17-11-6-3-8-14(17)23/h3-6,8-11H,2,7,12-13,24H2,1H3,(H,25,29)

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InChIKey

InChI 1.03JFHMDUNXLJNQOU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-1-(2-chlorophenyl)-N-(3-ethoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
OpenEye OEToolkits 1.9.22-azanyl-1-(2-chlorophenyl)-N-(3-ethoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

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PDB entries

Showing all 1 items

PDB-4p5q:
Human EphA3 Kinase domain in complex with quinoxaline derivatives

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