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- ChemComp-WVM: (8S)-8-fluoro-6-(6-{[(2R)-2-hydroxypropyl]amino}pyrimidin-4-yl)-6... -

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Basic information

EntryDatabase: PDB chemical components / ID: WVM
NameName: (8S)-8-fluoro-6-(6-{[(2R)-2-hydroxypropyl]amino}pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid

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Chemical information

Composition
Formula: C15H21FN4O3 / Number of atoms: 44 / Formula weight: 324.351 / Formal charge: 0
Others

5s6b
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: WVM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5S6B
History
Create componentNov 17, 2020
Initial releaseJul 13, 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 12.01c3nc(NCC(C)O)cc(N2CC1(CCC1)C(C2)(C(O)=O)F)n3
CACTVS 3.385C[CH](O)CNc1cc(ncn1)N2CC3(CCC3)[C](F)(C2)C(O)=O
OpenEye OEToolkits 2.0.7CC(CNc1cc(ncn1)N2CC3(CCC3)C(C2)(C(=O)O)F)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)CNc1cc(ncn1)N2CC3(CCC3)[C@](F)(C2)C(O)=O
OpenEye OEToolkits 2.0.7C[C@H](CNc1cc(ncn1)N2C[C@@](C3(C2)CCC3)(C(=O)O)F)O

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InChI

InChI 1.03InChI=1S/C15H21FN4O3/c1-10(21)6-17-11-5-12(19-9-18-11)20-7-14(3-2-4-14)15(16,8-20)13(22)23/h5,9-10,21H,2-4,6-8H2,1H3,(H,22,23)(H,17,18,19)/t10-,15+/m1/s1

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InChIKey

InChI 1.03VUGBTOAPDMYPIQ-BMIGLBTASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(8S)-8-fluoro-6-(6-{[(2R)-2-hydroxypropyl]amino}pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid
OpenEye OEToolkits 2.0.7(8~{S})-8-fluoranyl-6-[6-[[(2~{R})-2-oxidanylpropyl]amino]pyrimidin-4-yl]-6-azaspiro[3.4]octane-8-carboxylic acid

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PDB entries

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PDB-5sol:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000910475722 - (S,R) isomer

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