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- ChemComp-07T: 6-(3-aminobenzyl)-4-methyl-2-methylsulfinyl-4,6-dihydro-5H-thieno... -

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Basic information

EntryDatabase: PDB chemical components / ID: 07T
NameName: 6-(3-aminobenzyl)-4-methyl-2-methylsulfinyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one

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Chemical information

Composition
Formula: C17H16N4O2S2 / Number of atoms: 41 / Formula weight: 372.465 / Formal charge: 0
Others

3u2z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 07T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3U2Z
History
Create componentOct 5, 2011
Modify nameOct 13, 2011
Initial releaseSep 7, 2012
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 12.01O=C1N(N=Cc3c1n(c2cc(sc23)S(=O)C)C)Cc4cccc(N)c4
CACTVS 3.370Cn1c2cc(sc2c3C=NN(Cc4cccc(N)c4)C(=O)c13)[S](C)=O
OpenEye OEToolkits 1.7.2Cn1c2cc(sc2c3c1C(=O)N(N=C3)Cc4cccc(c4)N)S(=O)C

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SMILES CANONICAL

CACTVS 3.370Cn1c2cc(sc2c3C=NN(Cc4cccc(N)c4)C(=O)c13)[S@@](C)=O
OpenEye OEToolkits 1.7.2Cn1c2cc(sc2c3c1C(=O)N(N=C3)Cc4cccc(c4)N)[S@](=O)C

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InChI

InChI 1.03InChI=1S/C17H16N4O2S2/c1-20-13-7-14(25(2)23)24-16(13)12-8-19-21(17(22)15(12)20)9-10-4-3-5-11(18)6-10/h3-8H,9,18H2,1-2H3/t25-/m1/s1

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InChIKey

InChI 1.03ZWKJWVSEDISQIS-RUZDIDTESA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(3-aminobenzyl)-4-methyl-2-[(R)-methylsulfinyl]-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one

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PDB entries

Showing all 1 items

PDB-3u2z:
Activator-Bound Structure of Human Pyruvate Kinase M2

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