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- ChemComp-DWI: (2~{S})-1-[4-[7-(8-ethynyl-7-fluoranyl-naphthalen-1-yl)-8-fluoran... -

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Basic information

EntryDatabase: PDB chemical components / ID: DWI
NameName: (2~{S})-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]-2-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

8jgd

Type: non-polymer / PDB classification: HETAIN / Three letter code: DWI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8JGD
History
Create componentJun 6, 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 3.385C[CH](O)C(=O)N1CCN(CC1)c2nc(OC[C]34CCCN3C[CH](F)C4)nc5c(F)c(ncc25)c6cccc7ccc(F)c(C#C)c67
OpenEye OEToolkits 2.0.7CC(C(=O)N1CCN(CC1)c2c3cnc(c(c3nc(n2)OCC45CCCN4CC(C5)F)F)c6cccc7c6c(c(cc7)F)C#C)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](O)C(=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[C@@H](C(=O)N1CCN(CC1)c2c3cnc(c(c3nc(n2)OC[C@@]45CCCN4C[C@@H](C5)F)F)c6cccc7c6c(c(cc7)F)C#C)O

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InChI

InChI 1.06InChI=1S/C34H33F3N6O3/c1-3-23-26(36)9-8-21-6-4-7-24(27(21)23)29-28(37)30-25(17-38-29)31(41-12-14-42(15-13-41)32(45)20(2)44)40-33(39-30)46-19-34-10-5-11-43(34)18-22(35)16-34/h1,4,6-9,17,20,22,44H,5,10-16,18-19H2,2H3/t20-,22+,34-/m0/s1

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InChIKey

InChI 1.06VPFUYDRNOJBTSE-FPLUXXOGSA-N

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PDB entries

Showing all 1 items

PDB-8jgd:
GDP-bound KRAS G12C in complex with YK-8S

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