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- ChemComp-URK: [(1S)-2-[(2,3-dimethoxyphenyl)methylamino]-1-(4-nitrophenyl)-2-ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: URK
NameName: [(1S)-2-[(2,3-dimethoxyphenyl)methylamino]-1-(4-nitrophenyl)-2-oxidanylidene-ethyl] prop-2-enoate
Synonyms: [(1~{S})-2-[(2,3-dimethoxyphenyl)methylamino]-1-(4-nitrophenyl)-2-oxidanylidene-ethyl] prop-2-enoate; FSP006

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Chemical information

Composition
Formula: C20H20N2O7 / Number of atoms: 49 / Formula weight: 400.382 / Formal charge: 0
Others

7nt2

Type: non-polymer / PDB classification: HETAIN / Three letter code: URK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NT2
History
Create componentMar 10, 2021
Initial releaseJun 16, 2021
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 3.385COc1cccc(CNC(=O)[CH](OC(=O)C=C)c2ccc(cc2)[N+]([O-])=O)c1OC
OpenEye OEToolkits 2.0.7COc1cccc(c1OC)CNC(=O)C(c2ccc(cc2)[N+](=O)[O-])OC(=O)C=C

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SMILES CANONICAL

CACTVS 3.385COc1cccc(CNC(=O)[C@@H](OC(=O)C=C)c2ccc(cc2)[N+]([O-])=O)c1OC
OpenEye OEToolkits 2.0.7COc1cccc(c1OC)CNC(=O)[C@H](c2ccc(cc2)[N+](=O)[O-])OC(=O)C=C

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InChI

InChI 1.03InChI=1S/C20H20N2O7/c1-4-17(23)29-19(13-8-10-15(11-9-13)22(25)26)20(24)21-12-14-6-5-7-16(27-2)18(14)28-3/h4-11,19H,1,12H2,2-3H3,(H,21,24)/t19-/m0/s1

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InChIKey

InChI 1.03KRUSHXMEHBIKCV-IBGZPJMESA-N

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PDB entries

Showing all 1 items

PDB-7nt2:
Crystal structure of SARS CoV2 main protease in complex with FSP006

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