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- ChemComp-FAL: (2R)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHE... -

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Basic information

EntryDatabase: PDB chemical components / ID: FAL
NameName: (2R)-1-[4-({4-[(2,5-dichlorophenyl)amino]pyrimidin-2-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol

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Chemical information

Composition
Formula: C21H23Cl2N5O2 / Number of atoms: 53 / Formula weight: 448.346 / Formal charge: 0
Others

1h01

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FAL / Model coordinates PDB-ID: 1H01
History
Create componentJun 10, 2002
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 10.04Clc1cc(c(Cl)cc1)Nc2nc(ncc2)Nc3ccc(OCC(O)CN(C)C)cc3
CACTVS 3.341CN(C)C[CH](O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
OpenEye OEToolkits 1.5.0CN(C)CC(COc1ccc(cc1)Nc2nccc(n2)Nc3cc(ccc3Cl)Cl)O

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SMILES CANONICAL

CACTVS 3.341CN(C)C[C@@H](O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
OpenEye OEToolkits 1.5.0CN(C)C[C@H](COc1ccc(cc1)Nc2nccc(n2)Nc3cc(ccc3Cl)Cl)O

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InChI

InChI 1.03InChI=1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t16-/m1/s1

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InChIKey

InChI 1.03GNLAGGCSJGJECE-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-1-[4-({4-[(2,5-dichlorophenyl)amino]pyrimidin-2-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol
OpenEye OEToolkits 1.5.0(2R)-1-[4-[[4-[(2,5-dichlorophenyl)amino]pyrimidin-2-yl]amino]phenoxy]-3-dimethylamino-propan-2-ol

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PDB entries

Showing all 1 items

PDB-1h01:
CDK2 in complex with a disubstituted 2, 4-bis anilino pyrimidine CDK4 inhibitor

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