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- ChemComp-RFU: 3-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: RFU
NameName: 3-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-1,3-oxazolidin-2-one

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Chemical information

Composition
Formula: C17H16FN5O2 / Number of atoms: 41 / Formula weight: 341.34 / Formal charge: 0
Others

5srs

Type: non-polymer / PDB classification: HETAIN / Three letter code: RFU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SRS
History
Create componentJun 22, 2022
Initial releaseJul 6, 2022
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01Fc1ccc2c3c([NH]c2c1)ncnc3N1CCC(C1)N1CCOC1=O
CACTVS 3.385Fc1ccc2c([nH]c3ncnc(N4CC[CH](C4)N5CCOC5=O)c23)c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC(C4)N5CCOC5=O

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SMILES CANONICAL

CACTVS 3.385Fc1ccc2c([nH]c3ncnc(N4CC[C@H](C4)N5CCOC5=O)c23)c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC[C@H](C4)N5CCOC5=O

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InChI

InChI 1.06InChI=1S/C17H16FN5O2/c18-10-1-2-12-13(7-10)21-15-14(12)16(20-9-19-15)22-4-3-11(8-22)23-5-6-25-17(23)24/h1-2,7,9,11H,3-6,8H2,(H,19,20,21)/t11-/m1/s1

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InChIKey

InChI 1.06JXLRADUCHRSAKP-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-1,3-oxazolidin-2-one
OpenEye OEToolkits 2.0.73-[(3~{R})-1-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-1,3-oxazolidin-2-one

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PDB entries

Showing all 1 items

PDB-5srs:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2614735107 - (R) and (S) isomers

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