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- ChemComp-Y52: methyl (2E)-3-methoxy-2-(2-{[(5-methoxy-1,3-benzothiazol-2-yl)sul... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y52
NameName: methyl (2E)-3-methoxy-2-(2-{[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl}phenyl)prop-2-enoate

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Chemical information

Composition
Formula: C20H19NO4S2 / Number of atoms: 46 / Formula weight: 401.499 / Formal charge: 0
Others

4u3f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Y52 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4U3F
History
Create componentJul 21, 2014
Modify descriptorSep 5, 2014
Initial releaseJul 29, 2015
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / ZINC / 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(OC)\C(=C\OC)c1ccccc1CSc2nc3cc(OC)ccc3s2
CACTVS 3.385COC=C(C(=O)OC)c1ccccc1CSc2sc3ccc(OC)cc3n2
OpenEye OEToolkits 1.9.2COC=C(c1ccccc1CSc2nc3cc(ccc3s2)OC)C(=O)OC

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SMILES CANONICAL

CACTVS 3.385CO/C=C(/C(=O)OC)c1ccccc1CSc2sc3ccc(OC)cc3n2
OpenEye OEToolkits 1.9.2CO/C=C(\c1ccccc1CSc2nc3cc(ccc3s2)OC)/C(=O)OC

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InChI

InChI 1.03InChI=1S/C20H19NO4S2/c1-23-11-16(19(22)25-3)15-7-5-4-6-13(15)12-26-20-21-17-10-14(24-2)8-9-18(17)27-20/h4-11H,12H2,1-3H3/b16-11+

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InChIKey

InChI 1.03OMGAIUZPUSZZME-LFIBNONCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (2E)-3-methoxy-2-(2-{[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl}phenyl)prop-2-enoate
OpenEye OEToolkits 1.9.2methyl (E)-3-methoxy-2-[2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoate

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PDB entries

Showing all 1 items

PDB-4u3f:
Cytochrome bc1 complex from chicken with designed inhibitor bound

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