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- ChemComp-05F: 4-[(1~{R},5~{S})-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylna... -

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Basic information

EntryDatabase: PDB chemical components / ID: 05F
NameName: 4-[(1~{R},5~{S})-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine

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Chemical information

Composition
Formula: C30H38N6O / Number of atoms: 75 / Formula weight: 498.662 / Formal charge: 0
Others

7ewa

Type: non-polymer / PDB classification: HETAIN / Three letter code: 05F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7EWA
History
Create componentJun 1, 2021
Initial releaseDec 29, 2021
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 3.385CN1CCC[CH]1COc2nc3CN(CCc3c(n2)N4[CH]5CC[CH]4CNC5)c6cccc7cccc(C)c67
OpenEye OEToolkits 2.0.7Cc1cccc2c1c(ccc2)N3CCc4c(nc(nc4N5C6CCC5CNC6)OCC7CCCN7C)C3

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SMILES CANONICAL

CACTVS 3.385CN1CCC[C@H]1COc2nc3CN(CCc3c(n2)N4[C@@H]5CC[C@H]4CNC5)c6cccc7cccc(C)c67
OpenEye OEToolkits 2.0.7Cc1cccc2c1c(ccc2)N3CCc4c(nc(nc4N5[C@@H]6CC[C@H]5CNC6)OC[C@@H]7CCCN7C)C3

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InChI

InChI 1.03InChI=1S/C30H38N6O/c1-20-6-3-7-21-8-4-10-27(28(20)21)35-15-13-25-26(18-35)32-30(37-19-24-9-5-14-34(24)2)33-29(25)36-22-11-12-23(36)17-31-16-22/h3-4,6-8,10,22-24,31H,5,9,11-19H2,1-2H3/t22-,23+,24-/m0/s1

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InChIKey

InChI 1.03PDTKGMUEAPACDB-VXNXHJTFSA-N

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PDB entries

Showing all 1 items

PDB-7ewa:
GDP-bound KRAS G12D in complex with TH-Z827

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