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- ChemComp-05C: 7-(8-methylnaphthalen-1-yl)-4-[(2~{R})-2-methylpiperazin-1-yl]-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 05C
NameName: 7-(8-methylnaphthalen-1-yl)-4-[(2~{R})-2-methylpiperazin-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: C29H38N6O / Number of atoms: 74 / Formula weight: 486.652 / Formal charge: 0
Others

7ew9

Type: non-polymer / PDB classification: HETAIN / Three letter code: 05C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7EW9
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 3.385C[CH]1CNCCN1c2nc(OC[CH]3CCCN3C)nc4CN(CCc24)c5cccc6cccc(C)c56
OpenEye OEToolkits 2.0.7Cc1cccc2c1c(ccc2)N3CCc4c(nc(nc4N5CCNCC5C)OCC6CCCN6C)C3

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CNCCN1c2nc(OC[C@@H]3CCCN3C)nc4CN(CCc24)c5cccc6cccc(C)c56
OpenEye OEToolkits 2.0.7Cc1cccc2c1c(ccc2)N3CCc4c(nc(nc4N5CCNC[C@H]5C)OC[C@@H]6CCCN6C)C3

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InChI

InChI 1.03InChI=1S/C29H38N6O/c1-20-7-4-8-22-9-5-11-26(27(20)22)34-15-12-24-25(18-34)31-29(36-19-23-10-6-14-33(23)3)32-28(24)35-16-13-30-17-21(35)2/h4-5,7-9,11,21,23,30H,6,10,12-19H2,1-3H3/t21-,23+/m1/s1

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InChIKey

InChI 1.03UAZYYGRPOMNMMP-GGAORHGYSA-N

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PDB entries

Showing all 1 items

PDB-7ew9:
GDP-bound KRAS G12D in complex with TH-Z816

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