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- ChemComp-L7H: ~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-7-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: L7H
NameName: ~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3~{S})-oxolan-3-yl]oxy-quinazolin-4-amine

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Chemical information

Composition
Formula: C23H25F3N4O3 / Number of atoms: 58 / Formula weight: 462.465 / Formal charge: 0
Others

6scm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L7H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SCM
History
Create componentJul 24, 2019
Initial releaseAug 26, 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

CACTVS 3.385COc1cc2nc(C)nc(N[CH](C)c3cc(N)cc(c3)C(F)(F)F)c2cc1O[CH]4CCOC4
OpenEye OEToolkits 2.0.7Cc1nc2cc(c(cc2c(n1)NC(C)c3cc(cc(c3)N)C(F)(F)F)OC4CCOC4)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(c3)C(F)(F)F)c2cc1O[C@H]4CCOC4
OpenEye OEToolkits 2.0.7Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3cc(cc(c3)N)C(F)(F)F)O[C@H]4CCOC4)OC

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InChI

InChI 1.03InChI=1S/C23H25F3N4O3/c1-12(14-6-15(23(24,25)26)8-16(27)7-14)28-22-18-9-21(33-17-4-5-32-11-17)20(31-3)10-19(18)29-13(2)30-22/h6-10,12,17H,4-5,11,27H2,1-3H3,(H,28,29,30)/t12-,17+/m1/s1

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InChIKey

InChI 1.03XVFDNRYZXDHTHT-PXAZEXFGSA-N

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PDB entries

Showing all 1 items

PDB-6scm:
SOS1 in Complex with Inhibitor BI-3406

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