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- ChemComp-UQZ: ~{N}-[(1~{S})-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-hydroxyphe... -

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Basic information

EntryDatabase: PDB chemical components / ID: UQZ
NameName: ~{N}-[(1~{S})-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-hydroxyphenyl)-2-oxidanylidene-ethyl]-~{N}-propyl-prop-2-enamide

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Chemical information

Composition
Formula: C22H24N2O5 / Number of atoms: 53 / Formula weight: 396.436 / Formal charge: 0
Others

7nt3

Type: non-polymer / PDB classification: HETAIN / Three letter code: UQZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NT3
History
Create componentMar 9, 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 3.385CCCN([CH](C(=O)NCc1ccc2OCOc2c1)c3cccc(O)c3)C(=O)C=C
OpenEye OEToolkits 2.0.7CCCN(C(c1cccc(c1)O)C(=O)NCc2ccc3c(c2)OCO3)C(=O)C=C

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SMILES CANONICAL

CACTVS 3.385CCCN([C@H](C(=O)NCc1ccc2OCOc2c1)c3cccc(O)c3)C(=O)C=C
OpenEye OEToolkits 2.0.7CCCN([C@@H](c1cccc(c1)O)C(=O)NCc2ccc3c(c2)OCO3)C(=O)C=C

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InChI

InChI 1.03InChI=1S/C22H24N2O5/c1-3-10-24(20(26)4-2)21(16-6-5-7-17(25)12-16)22(27)23-13-15-8-9-18-19(11-15)29-14-28-18/h4-9,11-12,21,25H,2-3,10,13-14H2,1H3,(H,23,27)/t21-/m0/s1

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InChIKey

InChI 1.03BMXUYKHPBOFWRQ-NRFANRHFSA-N

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PDB entries

Showing all 1 items

PDB-7nt3:
Crystal structure of SARS CoV2 main protease in complex with FSCU015

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