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- ChemComp-F0N: (3~{S})-3-[2-[(2~{R})-pyrrolidin-2-yl]-1~{H}-indol-3-yl]-2,3-dihy... -

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Basic information

EntryDatabase: PDB chemical components / ID: F0N
NameName: (3~{S})-3-[2-[(2~{R})-pyrrolidin-2-yl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one

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Chemical information

Composition
Formula: C20H19N3O / Number of atoms: 43 / Formula weight: 317.384 / Formal charge: 0
Others

6gj5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F0N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GJ5
History
Create componentMay 16, 2018
Initial releaseJul 31, 2019
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 3.385O=C1N[CH](c2ccccc12)c3c([nH]c4ccccc34)[CH]5CCCN5
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(c([nH]2)C3CCCN3)C4c5ccccc5C(=O)N4

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SMILES CANONICAL

CACTVS 3.385O=C1N[C@@H](c2ccccc12)c3c([nH]c4ccccc34)[C@H]5CCCN5
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(c([nH]2)[C@H]3CCCN3)[C@@H]4c5ccccc5C(=O)N4

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InChI

InChI 1.03InChI=1S/C20H19N3O/c24-20-13-7-2-1-6-12(13)18(23-20)17-14-8-3-4-9-15(14)22-19(17)16-10-5-11-21-16/h1-4,6-9,16,18,21-22H,5,10-11H2,(H,23,24)/t16-,18+/m1/s1

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InChIKey

InChI 1.03ZSGGJAFOTVJSHX-AEFFLSMTSA-N

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PDB entries

Showing all 1 items

PDB-6gj5:
CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 15

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