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- ChemComp-EMD: 5-[1-(3,4-DIMETHOXY-BENZOYL)-1,2,3,4-TETRAHYDRO-QUINOLIN-6-YL]-6-... -

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Basic information

EntryDatabase: PDB chemical components / ID: EMD
NameName: 5-[1-(3,4-dimethoxy-benzoyl)-1,2,3,4-tetrahydro-quinolin-6-yl]-6-methyl-3,6-dihydro-[1,3,4]thiadiazin-2-one

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Chemical information

Composition
Formula: C22H23N3O4S / Number of atoms: 53 / Formula weight: 425.501 / Formal charge: 0
Others

1ih0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EMD / Model coordinates PDB-ID: 1IH0
History
Create componentApr 20, 2001
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=C1SC(C(=NN1)c2cc4c(cc2)N(C(=O)c3ccc(OC)c(OC)c3)CCC4)C
CACTVS 3.341COc1ccc(cc1OC)C(=O)N2CCCc3cc(ccc23)C4=NNC(=O)S[CH]4C
OpenEye OEToolkits 1.5.0CC1C(=NNC(=O)S1)c2ccc3c(c2)CCCN3C(=O)c4ccc(c(c4)OC)OC

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cc1OC)C(=O)N2CCCc3cc(ccc23)C4=NNC(=O)S[C@@H]4C
OpenEye OEToolkits 1.5.0C[C@@H]1C(=NNC(=O)S1)c2ccc3c(c2)CCCN3C(=O)c4ccc(c(c4)OC)OC

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InChI

InChI 1.03InChI=1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)/t13-/m1/s1

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InChIKey

InChI 1.03IZLRMTJLQCLMKF-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(6R)-5-{1-[(3,4-dimethoxyphenyl)carbonyl]-1,2,3,4-tetrahydroquinolin-6-yl}-6-methyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-one
OpenEye OEToolkits 1.5.0(6R)-5-[1-(3,4-dimethoxyphenyl)carbonyl-3,4-dihydro-2H-quinolin-6-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one

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PDB entries

Showing all 1 items

PDB-1ih0:
Structure of the C-domain of Human Cardiac Troponin C in Complex with Ca2+ Sensitizer EMD 57033

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