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- ChemComp-03Q: 2-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: 03Q
NameName: 2-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}ethanol

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Chemical information

Composition
Formula: C22H19ClF3N5O3 / Number of atoms: 53 / Formula weight: 493.866 / Formal charge: 0
Others

3pp0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 03Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PP0
History
Create componentNov 30, 2010
Modify aromatic flagJun 4, 2011
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 12.01FC(F)(F)c4cc(Oc1ncc(cc1Cl)Nc2ncnc3c2n(cc3)CCOCCO)ccc4
CACTVS 3.370OCCOCCn1ccc2ncnc(Nc3cnc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12
OpenEye OEToolkits 1.7.0c1cc(cc(c1)Oc2c(cc(cn2)Nc3c4c(ccn4CCOCCO)ncn3)Cl)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370OCCOCCn1ccc2ncnc(Nc3cnc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12
OpenEye OEToolkits 1.7.0c1cc(cc(c1)Oc2c(cc(cn2)Nc3c4c(ccn4CCOCCO)ncn3)Cl)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C22H19ClF3N5O3/c23-17-11-15(12-27-21(17)34-16-3-1-2-14(10-16)22(24,25)26)30-20-19-18(28-13-29-20)4-5-31(19)6-8-33-9-7-32/h1-5,10-13,32H,6-9H2,(H,28,29,30)

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InChIKey

InChI 1.03XPUIECRALWERTL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}ethanol
OpenEye OEToolkits 1.7.02-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol

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PDB entries

Showing all 1 items

PDB-3pp0:
Crystal Structure of the Kinase domain of Human HER2 (erbB2).

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