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- ChemComp-R98: 7-fluoro-N-methyl-N-[(pyridin-2-yl)methyl]-9H-pyrimido[4,5-b]indo... -

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Basic information

EntryDatabase: PDB chemical components / ID: R98
NameName: 7-fluoro-N-methyl-N-[(pyridin-2-yl)methyl]-9H-pyrimido[4,5-b]indol-4-amine

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Chemical information

Composition
Formula: C17H14FN5 / Number of atoms: 37 / Formula weight: 307.325 / Formal charge: 0
Others

5srg

Type: non-polymer / PDB classification: HETAIN / Three letter code: R98 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SRG
History
Create componentJun 22, 2022
Initial releaseJul 6, 2022
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

ACDLabs 12.01Fc1ccc2c(c1)[NH]c1ncnc(c21)N(C)Cc1ccccn1
CACTVS 3.385CN(Cc1ccccn1)c2ncnc3[nH]c4cc(F)ccc4c23
OpenEye OEToolkits 2.0.7CN(Cc1ccccn1)c2c3c4ccc(cc4[nH]c3ncn2)F

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SMILES CANONICAL

CACTVS 3.385CN(Cc1ccccn1)c2ncnc3[nH]c4cc(F)ccc4c23
OpenEye OEToolkits 2.0.7CN(Cc1ccccn1)c2c3c4ccc(cc4[nH]c3ncn2)F

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InChI

InChI 1.06InChI=1S/C17H14FN5/c1-23(9-12-4-2-3-7-19-12)17-15-13-6-5-11(18)8-14(13)22-16(15)20-10-21-17/h2-8,10H,9H2,1H3,(H,20,21,22)

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InChIKey

InChI 1.06REQNIKUYNKHSBT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-fluoro-N-methyl-N-[(pyridin-2-yl)methyl]-9H-pyrimido[4,5-b]indol-4-amine
OpenEye OEToolkits 2.0.77-fluoranyl-~{N}-methyl-~{N}-(pyridin-2-ylmethyl)-9~{H}-pyrimido[4,5-b]indol-4-amine

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PDB entries

Showing all 1 items

PDB-5srg:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265428403

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