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- ChemComp-3R1: 2,6-dichloro-N-{2-[(2-{[(2S)-1-hydroxypropan-2-yl]amino}-6-methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3R1
NameName: 2,6-dichloro-N-{2-[(2-{[(2S)-1-hydroxypropan-2-yl]amino}-6-methylpyrimidin-4-yl)amino]pyridin-4-yl}benzamide

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Chemical information

Composition
Formula: C20H20Cl2N6O2 / Number of atoms: 50 / Formula weight: 447.318 / Formal charge: 0
Others

4rj7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3R1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RJ7
History
Create componentOct 10, 2014
Modify atom idNov 21, 2014
Initial releaseNov 26, 2014
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 12.01Clc1cccc(Cl)c1C(=O)Nc2cc(ncc2)Nc3nc(nc(c3)C)NC(CO)C
CACTVS 3.385C[CH](CO)Nc1nc(C)cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)n1
OpenEye OEToolkits 1.7.6Cc1cc(nc(n1)NC(C)CO)Nc2cc(ccn2)NC(=O)c3c(cccc3Cl)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@@H](CO)Nc1nc(C)cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)n1
OpenEye OEToolkits 1.7.6Cc1cc(nc(n1)N[C@@H](C)CO)Nc2cc(ccn2)NC(=O)c3c(cccc3Cl)Cl

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InChI

InChI 1.03InChI=1S/C20H20Cl2N6O2/c1-11-8-17(28-20(24-11)25-12(2)10-29)27-16-9-13(6-7-23-16)26-19(30)18-14(21)4-3-5-15(18)22/h3-9,12,29H,10H2,1-2H3,(H3,23,24,25,26,27,28,30)/t12-/m0/s1

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InChIKey

InChI 1.03SMUCRZPXLSRBNU-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,6-dichloro-N-{2-[(2-{[(2S)-1-hydroxypropan-2-yl]amino}-6-methylpyrimidin-4-yl)amino]pyridin-4-yl}benzamide
OpenEye OEToolkits 1.7.62,6-bis(chloranyl)-N-[2-[[6-methyl-2-[[(2S)-1-oxidanylpropan-2-yl]amino]pyrimidin-4-yl]amino]pyridin-4-yl]benzamide

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PDB entries

Showing all 1 items

PDB-4rj7:
EGFR kinase (T790M/L858R) with inhibitor compound 1

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