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- ChemComp-1AY: (1R)-N~2~-[5-chloro-2-(5-chloropyridin-2-yl)-6-methylpyrimidin-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1AY
NameName: (1R)-N~2~-[5-chloro-2-(5-chloropyridin-2-yl)-6-methylpyrimidin-4-yl]-1-phenyl-N~1~-(4-phenylbutyl)ethane-1,2-diamine

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Chemical information

Composition
Formula: C28H29Cl2N5 / Number of atoms: 64 / Formula weight: 506.469 / Formal charge: 0
Others

4hxx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1AY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HXX
History
Create componentNov 16, 2012
Modify nameNov 30, 2012
Modify nameMar 26, 2013
Other modificationApr 3, 2013
Initial releaseApr 3, 2013
Other modificationApr 11, 2013
Modify formulaMar 26, 2014
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 12.01Clc4cnc(c1nc(c(Cl)c(n1)NCC(c2ccccc2)NCCCCc3ccccc3)C)cc4
CACTVS 3.385Cc1nc(nc(NC[CH](NCCCCc2ccccc2)c3ccccc3)c1Cl)c4ccc(Cl)cn4
OpenEye OEToolkits 1.7.6Cc1c(c(nc(n1)c2ccc(cn2)Cl)NCC(c3ccccc3)NCCCCc4ccccc4)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1nc(nc(NC[C@H](NCCCCc2ccccc2)c3ccccc3)c1Cl)c4ccc(Cl)cn4
OpenEye OEToolkits 1.7.6Cc1c(c(nc(n1)c2ccc(cn2)Cl)NC[C@@H](c3ccccc3)NCCCCc4ccccc4)Cl

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InChI

InChI 1.03InChI=1S/C28H29Cl2N5/c1-20-26(30)28(35-27(34-20)24-16-15-23(29)18-32-24)33-19-25(22-13-6-3-7-14-22)31-17-9-8-12-21-10-4-2-5-11-21/h2-7,10-11,13-16,18,25,31H,8-9,12,17,19H2,1H3,(H,33,34,35)/t25-/m0/s1

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InChIKey

InChI 1.03UZZVALJVPJZKDU-VWLOTQADSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R)-N~2~-[5-chloro-2-(5-chloropyridin-2-yl)-6-methylpyrimidin-4-yl]-1-phenyl-N~1~-(4-phenylbutyl)ethane-1,2-diamine
OpenEye OEToolkits 1.7.6(1R)-N'-[5-chloranyl-2-(5-chloranylpyridin-2-yl)-6-methyl-pyrimidin-4-yl]-1-phenyl-N-(4-phenylbutyl)ethane-1,2-diamine

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PDB entries

Showing all 1 items

PDB-4hxx:
Pyridinylpyrimidines selectively inhibit human methionine aminopeptidase-1

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