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- ChemComp-MFQ: ((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2S)-3-(DIMETHYLAMINO)-2-HYDROX... -

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Basic information

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

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Chemical information

Composition
Formula: C24H27BrN6O2 / Number of atoms: 60 / Formula weight: 511.414 / Formal charge: 0
Others

1h07

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MFQ / Model coordinates PDB-ID: 1H07
History
Create componentJun 11, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 10.04Brc1cc(ccc1N(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)c3ccc(C)cc3Br)cc1
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)Br)N(CC#N)c2cc(ncn2)Nc3ccc(cc3)OCC(CN(C)C)O

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SMILES CANONICAL

CACTVS 3.341CN(C)C[C@H](O)COc1ccc(Nc2cc(ncn2)N(CC#N)c3ccc(C)cc3Br)cc1
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)Br)N(CC#N)c2cc(ncn2)Nc3ccc(cc3)OC[C@H](CN(C)C)O

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InChI

InChI 1.03InChI=1S/C24H27BrN6O2/c1-17-4-9-22(21(25)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-/m0/s1

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InChIKey

InChI 1.03UUISESFNPSRBFN-IBGZPJMESA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1h07:
CDK2 in complex with a disubstituted 4, 6-bis anilino pyrimidine CDK4 inhibitor

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