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- ChemComp-0TM: 2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0TM
NameName: 2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide

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Chemical information

Composition
Formula: C19H18ClN5O3S / Number of atoms: 47 / Formula weight: 431.896 / Formal charge: 0
Others

4fcr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0TM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FCR
History
Create componentJun 7, 2012
Initial releaseOct 19, 2012
Other modificationJun 1, 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 12.01Clc3cc(OC)c(OC)cc3c1nc(nc2c1c(C#N)cn2)SCC(=O)N(C)C
CACTVS 3.370COc1cc(Cl)c(cc1OC)c2nc(SCC(=O)N(C)C)nc3[nH]cc(C#N)c23
OpenEye OEToolkits 1.7.6CN(C)C(=O)CSc1nc(c2c(c[nH]c2n1)C#N)c3cc(c(cc3Cl)OC)OC

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SMILES CANONICAL

CACTVS 3.370COc1cc(Cl)c(cc1OC)c2nc(SCC(=O)N(C)C)nc3[nH]cc(C#N)c23
OpenEye OEToolkits 1.7.6CN(C)C(=O)CSc1nc(c2c(c[nH]c2n1)C#N)c3cc(c(cc3Cl)OC)OC

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InChI

InChI 1.03InChI=1S/C19H18ClN5O3S/c1-25(2)15(26)9-29-19-23-17(16-10(7-21)8-22-18(16)24-19)11-5-13(27-3)14(28-4)6-12(11)20/h5-6,8H,9H2,1-4H3,(H,22,23,24)

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InChIKey

InChI 1.03JLZNENFSPWZCAG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide
OpenEye OEToolkits 1.7.62-[[4-(2-chloranyl-4,5-dimethoxy-phenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethyl-ethanamide

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PDB entries

Showing all 1 items

PDB-4fcr:
Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization

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