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- ChemComp-816: 1-[(3R)-3-[4-azanyl-3-[3-chloranyl-4-[(6-methylpyridin-2-yl)metho... -

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Basic information

EntryDatabase: PDB chemical components / ID: 816
NameName: 1-[(3R)-3-[4-azanyl-3-[3-chloranyl-4-[(6-methylpyridin-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

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Chemical information

Composition
Formula: C26H26ClN7O2 / Number of atoms: 62 / Formula weight: 503.983 / Formal charge: 0
Others

5gty

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 816 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5GTY
History
Create componentMar 15, 2017
Initial releaseSep 6, 2017
External linksUniChem / ChemSpider / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1cccc(COc2ccc(cc2Cl)c3nn([CH]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35)n1
OpenEye OEToolkits 2.0.6Cc1cccc(n1)COc2ccc(cc2Cl)c3c4c(ncnc4n(n3)C5CCCN(C5)C(=O)C=C)N

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SMILES CANONICAL

CACTVS 3.385Cc1cccc(COc2ccc(cc2Cl)c3nn([C@@H]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35)n1
OpenEye OEToolkits 2.0.6Cc1cccc(n1)COc2ccc(cc2Cl)c3c4c(ncnc4n(n3)[C@@H]5CCCN(C5)C(=O)C=C)N

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InChI

InChI 1.03InChI=1S/C26H26ClN7O2/c1-3-22(35)33-11-5-8-19(13-33)34-26-23(25(28)29-15-30-26)24(32-34)17-9-10-21(20(27)12-17)36-14-18-7-4-6-16(2)31-18/h3-4,6-7,9-10,12,15,19H,1,5,8,11,13-14H2,2H3,(H2,28,29,30)/t19-/m1/s1

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InChIKey

InChI 1.03IQSSEXXITFEXLL-LJQANCHMSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-[(3~{R})-3-[4-azanyl-3-[3-chloranyl-4-[(6-methylpyridin-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

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PDB entries

Showing all 1 items

PDB-5gty:
Crystal structure of EGFR 696-1022 T790M in complex with LXX-6-26

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