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- ChemComp-PVP: 2-{4-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]piperazin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: PVP
NameName: 2-{4-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]piperazin-1-yl}ethanol

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Chemical information

Composition
Formula: C16H20ClN5O / Number of atoms: 43 / Formula weight: 333.816 / Formal charge: 0
Others

4ikr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PVP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IKR
History
Create componentJan 10, 2013
Initial releaseDec 11, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01Clc2c(nc(nc2N1CCN(CCO)CC1)c3ncccc3)C
CACTVS 3.370Cc1nc(nc(N2CCN(CCO)CC2)c1Cl)c3ccccn3
OpenEye OEToolkits 1.7.6Cc1c(c(nc(n1)c2ccccn2)N3CCN(CC3)CCO)Cl

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SMILES CANONICAL

CACTVS 3.370Cc1nc(nc(N2CCN(CCO)CC2)c1Cl)c3ccccn3
OpenEye OEToolkits 1.7.6Cc1c(c(nc(n1)c2ccccn2)N3CCN(CC3)CCO)Cl

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InChI

InChI 1.03InChI=1S/C16H20ClN5O/c1-12-14(17)16(22-8-6-21(7-9-22)10-11-23)20-15(19-12)13-4-2-3-5-18-13/h2-5,23H,6-11H2,1H3

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InChIKey

InChI 1.03NLGYGVCRRXIJRR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{4-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]piperazin-1-yl}ethanol
OpenEye OEToolkits 1.7.62-[4-(5-chloranyl-6-methyl-2-pyridin-2-yl-pyrimidin-4-yl)piperazin-1-yl]ethanol

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PDB entries

Showing all 1 items

PDB-4ikr:
Crystal structure of Type 1 human methionine aminopeptidase in complex with 2-(4-(5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl)piperazin-1-yl)ethanol

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