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- ChemComp-72Y: 4-chloranyl-7-[(4-chloranyl-3,5-dimethyl-pyridin-2-yl)methyl]pyrr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 72Y
NameName: 4-chloranyl-7-[(4-chloranyl-3,5-dimethyl-pyridin-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine

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Chemical information

Composition
Formula: C14H13Cl2N5 / Number of atoms: 34 / Formula weight: 322.193 / Formal charge: 0
Others

5lr1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 72Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LR1
History
Create componentAug 18, 2016
Initial releaseAug 23, 2017
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

CACTVS 3.385Cc1cnc(Cn2ccc3c(Cl)nc(N)nc23)c(C)c1Cl
OpenEye OEToolkits 2.0.5Cc1cnc(c(c1Cl)C)Cn2ccc3c2nc(nc3Cl)N

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SMILES CANONICAL

CACTVS 3.385Cc1cnc(Cn2ccc3c(Cl)nc(N)nc23)c(C)c1Cl
OpenEye OEToolkits 2.0.5Cc1cnc(c(c1Cl)C)Cn2ccc3c2nc(nc3Cl)N

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InChI

InChI 1.03InChI=1S/C14H13Cl2N5/c1-7-5-18-10(8(2)11(7)15)6-21-4-3-9-12(16)19-14(17)20-13(9)21/h3-5H,6H2,1-2H3,(H2,17,19,20)

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InChIKey

InChI 1.03UTYKALJIQPGPEY-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.54-chloranyl-7-[(4-chloranyl-3,5-dimethyl-pyridin-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine

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PDB entries

Showing all 1 items

PDB-5lr1:
CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH A003498614A.

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