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- ChemComp-63A: 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 63A
NameName: 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrr
Synonyms: Bound form of

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Chemical information

Composition
Formula: C19H22F3N7O2 / Number of atoms: 53 / Formula weight: 437.419 / Formal charge: 0
Others

5hg9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 63A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HG9
History
Create componentJan 18, 2016
Initial releaseFeb 3, 2016
Modify synonymsJun 5, 2020
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 12.01N1(C(=O)CC)CC(C(F)(F)F)C(C1)COc2c4c(nc(n2)Nc3cn(nc3)C)ncc4
CACTVS 3.385CCC(=O)N1C[CH](COc2nc(Nc3cnn(C)c3)nc4[nH]ccc24)[CH](C1)C(F)(F)F
OpenEye OEToolkits 2.0.4CCC(=O)N1CC(C(C1)C(F)(F)F)COc2c3cc[nH]c3nc(n2)Nc4cnn(c4)C

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc4[nH]ccc24)[C@H](C1)C(F)(F)F
OpenEye OEToolkits 2.0.4CCC(=O)N1C[C@@H]([C@H](C1)C(F)(F)F)COc2c3cc[nH]c3nc(n2)Nc4cnn(c4)C

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InChI

InChI 1.03InChI=1S/C19H22F3N7O2/c1-3-15(30)29-7-11(14(9-29)19(20,21)22)10-31-17-13-4-5-23-16(13)26-18(27-17)25-12-6-24-28(2)8-12/h4-6,8,11,14H,3,7,9-10H2,1-2H3,(H2,23,25,26,27)/t11-,14+/m1/s1

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InChIKey

InChI 1.03CKVDMJWQTVJZKC-RISCZKNCSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
OpenEye OEToolkits 2.0.41-[(3~{R},4~{R})-3-[[2-[(1-methylpyrazol-4-yl)amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one

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PDB entries

Showing all 1 items

PDB-5hg9:
EGFR (L858R, T790M, V948R) in complex with 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one

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