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- ChemComp-R0L: (2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholine-2-carbox... -

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Basic information

EntryDatabase: PDB chemical components / ID: R0L
NameName: (2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholine-2-carboxylic acid

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Chemical information

Composition
Formula: C15H13FN4O3 / Number of atoms: 36 / Formula weight: 316.287 / Formal charge: 0
Others

5sra

Type: non-polymer / PDB classification: HETAIN / Three letter code: R0L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SRA
History
Create componentJun 14, 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 12.01O=C(O)C1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12
CACTVS 3.385OC(=O)[CH]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCOC(C4)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCO[C@H](C4)C(=O)O

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InChI

InChI 1.03InChI=1S/C15H13FN4O3/c16-8-1-2-9-10(5-8)19-13-12(9)14(18-7-17-13)20-3-4-23-11(6-20)15(21)22/h1-2,5,7,11H,3-4,6H2,(H,21,22)(H,17,18,19)/t11-/m1/s1

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InChIKey

InChI 1.03LNMHSQWGJNVQMD-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholine-2-carboxylic acid
OpenEye OEToolkits 2.0.7(2~{R})-4-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)morpholine-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5sra:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5372052920 - (R) isomer

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