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- ChemComp-UQW: [(2R)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxidanylidene-butan-2-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: UQW
NameName: [(2R)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxidanylidene-butan-2-yl] prop-2-enoate
Synonyms: [(2~{R})-1-[2-(1~{H}-indol-3-yl)ethylamino]-1-oxidanylidene-butan-2-yl] prop-2-enoate

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Chemical information

Composition
Formula: C17H20N2O3 / Number of atoms: 42 / Formula weight: 300.352 / Formal charge: 0
Others

7nt1

Type: non-polymer / PDB classification: HETAIN / Three letter code: UQW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NT1
History
Create componentMar 9, 2021
Initial releaseJun 16, 2021
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

CACTVS 3.385CC[CH](OC(=O)C=C)C(=O)NCCc1c[nH]c2ccccc12
OpenEye OEToolkits 2.0.7CCC(C(=O)NCCc1c[nH]c2c1cccc2)OC(=O)C=C

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SMILES CANONICAL

CACTVS 3.385CC[C@@H](OC(=O)C=C)C(=O)NCCc1c[nH]c2ccccc12
OpenEye OEToolkits 2.0.7CC[C@H](C(=O)NCCc1c[nH]c2c1cccc2)OC(=O)C=C

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InChI

InChI 1.03InChI=1S/C17H20N2O3/c1-3-15(22-16(20)4-2)17(21)18-10-9-12-11-19-14-8-6-5-7-13(12)14/h4-8,11,15,19H,2-3,9-10H2,1H3,(H,18,21)/t15-/m1/s1

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InChIKey

InChI 1.03UWYXREXKBLOKIU-OAHLLOKOSA-N

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PDB entries

Showing all 1 items

PDB-7nt1:
Crystal structure of SARS CoV2 main protease in complex with FSP007

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