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- ChemComp-QQ2: [(2-CHLORO-5-METHYLPHENYL){6-[(4-{[(2R)-3-(DIMETHYLAMINO)-2-HYDRO... -

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Basic information

EntryDatabase: PDB chemical components / ID: QQ2
NameName: [(2-chloro-5-methylphenyl){6-[(4-{[(2R)-3-(dimethylamino)-2-hydroxypropyl]oxy}phenyl)amino]pyrimidin-4-yl}amino]acetonitrile

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Chemical information

Composition
Formula: C24H27ClN6O2 / Number of atoms: 60 / Formula weight: 466.963 / Formal charge: 0
Others

2iw6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QQ2 / Model coordinates PDB-ID: 2IW6
History
Create componentJun 26, 2006
Modify descriptorJun 4, 2011
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 10.04Clc1ccc(cc1N(c3ncnc(Nc2ccc(OCC(O)CN(C)C)cc2)c3)CC#N)C
CACTVS 3.341CN(C)C[CH](O)COc1ccc(Nc2cc(ncn2)N(CC#N)c3cc(C)ccc3Cl)cc1
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)N(CC#N)c2cc(ncn2)Nc3ccc(cc3)OCC(CN(C)C)O)Cl

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SMILES CANONICAL

CACTVS 3.341CN(C)C[C@@H](O)COc1ccc(Nc2cc(ncn2)N(CC#N)c3cc(C)ccc3Cl)cc1
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)N(CC#N)c2cc(ncn2)Nc3ccc(cc3)OC[C@@H](CN(C)C)O)Cl

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InChI

InChI 1.03InChI=1S/C24H27ClN6O2/c1-17-4-9-21(25)22(12-17)31(11-10-26)24-13-23(27-16-28-24)29-18-5-7-20(8-6-18)33-15-19(32)14-30(2)3/h4-9,12-13,16,19,32H,11,14-15H2,1-3H3,(H,27,28,29)/t19-/m1/s1

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InChIKey

InChI 1.03FIRZNFNHYVXQPP-LJQANCHMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(2-chloro-5-methylphenyl){6-[(4-{[(2R)-3-(dimethylamino)-2-hydroxypropyl]oxy}phenyl)amino]pyrimidin-4-yl}amino]acetonitrile
OpenEye OEToolkits 1.5.02-[(2-chloro-5-methyl-phenyl)-[6-[[4-[(2R)-3-dimethylamino-2-hydroxy-propoxy]phenyl]amino]pyrimidin-4-yl]amino]ethanenitrile

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PDB entries

Showing all 1 items

PDB-2iw6:
STRUCTURE OF HUMAN THR160-PHOSPHO CDK2-CYCLIN A COMPLEXED WITH A BISANILINOPYRIMIDINE INHIBITOR

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