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- ChemComp-BWP: (2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIM... -

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Basic information

EntryDatabase: PDB chemical components / ID: BWP
NameName: (2S)-1-{4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy}-3-(dimethylamino)propan-2-ol

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Chemical information

Composition
Formula: C21H24BrN5O2 / Number of atoms: 53 / Formula weight: 458.352 / Formal charge: 0
Others

1h08

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BWP / Model coordinates PDB-ID: 1H08
History
Create componentJun 11, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04Brc1cnc(nc1Nc2ccccc2)Nc3ccc(OCC(O)CN(C)C)cc3
CACTVS 3.341CN(C)C[CH](O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
OpenEye OEToolkits 1.5.0CN(C)CC(COc1ccc(cc1)Nc2ncc(c(n2)Nc3ccccc3)Br)O

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SMILES CANONICAL

CACTVS 3.341CN(C)C[C@H](O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
OpenEye OEToolkits 1.5.0CN(C)C[C@@H](COc1ccc(cc1)Nc2ncc(c(n2)Nc3ccccc3)Br)O

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InChI

InChI 1.03InChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/t17-/m0/s1

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InChIKey

InChI 1.03MEIJADBULOETOV-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-1-(4-{[5-bromo-4-(phenylamino)pyrimidin-2-yl]amino}phenoxy)-3-(dimethylamino)propan-2-ol
OpenEye OEToolkits 1.5.0(2S)-1-[4-[(5-bromo-4-phenylazanyl-pyrimidin-2-yl)amino]phenoxy]-3-dimethylamino-propan-2-ol

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PDB entries

Showing all 1 items

PDB-1h08:
CDK2 in complex with a disubstituted 2, 4-bis anilino pyrimidine CDK4 inhibitor

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