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- ChemComp-19Y: 6-ethyl-4-methoxy-2-(pyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrim... -

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Basic information

EntryDatabase: PDB chemical components / ID: 19Y
NameName: 6-ethyl-4-methoxy-2-(pyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

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Chemical information

Composition
Formula: C15H14N4O2S / Number of atoms: 36 / Formula weight: 314.362 / Formal charge: 0
Others

4hxz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 19Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HXZ
History
Create componentNov 13, 2012
Modify nameNov 29, 2012
Initial releaseFeb 8, 2013
External linksUniChem / ChemSpider / ChEMBL / 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 12.01O=Cc3c1c(nc(nc1OC)Sc2cccnc2)nc3CC
CACTVS 3.370CCc1[nH]c2nc(Sc3cccnc3)nc(OC)c2c1C=O
OpenEye OEToolkits 1.7.6CCc1c(c2c([nH]1)nc(nc2OC)Sc3cccnc3)C=O

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SMILES CANONICAL

CACTVS 3.370CCc1[nH]c2nc(Sc3cccnc3)nc(OC)c2c1C=O
OpenEye OEToolkits 1.7.6CCc1c(c2c([nH]1)nc(nc2OC)Sc3cccnc3)C=O

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InChI

InChI 1.03InChI=1S/C15H14N4O2S/c1-3-11-10(8-20)12-13(17-11)18-15(19-14(12)21-2)22-9-5-4-6-16-7-9/h4-8H,3H2,1-2H3,(H,17,18,19)

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InChIKey

InChI 1.03LEMXQPJEGCAOFY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-ethyl-4-methoxy-2-(pyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
OpenEye OEToolkits 1.7.66-ethyl-4-methoxy-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

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PDB entries

Showing all 2 items

PDB-4hxz:
Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity.

PDB-4hz5:
Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity

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