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- ChemComp-DNU: 1-[4-[7-(8-ethynyl-7-fluoranyl-naphthalen-1-yl)-8-fluoranyl-2-[[(... -

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Basic information

EntryDatabase: PDB chemical components / ID: DNU
NameName: 1-[4-[7-(8-ethynyl-7-fluoranyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxidanyl-propan-1-one

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Chemical information

Composition
Formula: C34H33F3N6O3 / Number of atoms: 79 / Formula weight: 630.659 / Formal charge: 0
Others

8jhl

Type: non-polymer / PDB classification: HETAIN / Three letter code: DNU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8JHL
History
Create componentJun 2, 2023
Initial releaseJan 31, 2024
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 3.385OCCC(=O)N1CCN(CC1)c2nc(OC[C]34CCCN3C[CH](F)C4)nc5c(F)c(ncc25)c6cccc7ccc(F)c(C#C)c67
OpenEye OEToolkits 2.0.7C#Cc1c(ccc2c1c(ccc2)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CC(C6)F)N7CCN(CC7)C(=O)CCO)F)F

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SMILES CANONICAL

CACTVS 3.385OCCC(=O)N1CCN(CC1)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc5c(F)c(ncc25)c6cccc7ccc(F)c(C#C)c67
OpenEye OEToolkits 2.0.7C#Cc1c(ccc2c1c(ccc2)c3c(c4c(cn3)c(nc(n4)OC[C@@]56CCCN5C[C@@H](C6)F)N7CCN(CC7)C(=O)CCO)F)F

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InChI

InChI 1.06InChI=1S/C34H33F3N6O3/c1-2-23-26(36)8-7-21-5-3-6-24(28(21)23)30-29(37)31-25(18-38-30)32(42-14-12-41(13-15-42)27(45)9-16-44)40-33(39-31)46-20-34-10-4-11-43(34)19-22(35)17-34/h1,3,5-8,18,22,44H,4,9-17,19-20H2/t22-,34+/m1/s1

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InChIKey

InChI 1.06WLNNSRZGRWTCCZ-JXNPFXPLSA-N

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PDB entries

Showing all 1 items

PDB-8jhl:
GDP-bound KRAS G12D in complex with YK-8S

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