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- ChemComp-X00: {(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)be... -

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Basic information

EntryDatabase: PDB chemical components / ID: X00
NameName: {(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)

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Chemical information

Composition
Formula: C44H58N4O3S2Si2 / Number of atoms: 113 / Formula weight: 811.257 / Formal charge: 0
Others

4mqa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X00 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MQA
History
Create componentSep 17, 2013
Initial releaseMar 18, 2015
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=C(c1cc(cc(SC)c1)[Si](O[Si](c4cc(C(=O)N3CCC(c2cccc(c2)CN)CC3)cc(SC)c4)(C)C)(C)C)N6CCC(c5cccc(c5)CN)CC6
CACTVS 3.385CSc1cc(cc(c1)[Si](C)(C)O[Si](C)(C)c2cc(SC)cc(c2)C(=O)N3CCC(CC3)c4cccc(CN)c4)C(=O)N5CCC(CC5)c6cccc(CN)c6
OpenEye OEToolkits 1.7.6C[Si](C)(c1cc(cc(c1)SC)C(=O)N2CCC(CC2)c3cccc(c3)CN)O[Si](C)(C)c4cc(cc(c4)SC)C(=O)N5CCC(CC5)c6cccc(c6)CN

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SMILES CANONICAL

CACTVS 3.385CSc1cc(cc(c1)[Si](C)(C)O[Si](C)(C)c2cc(SC)cc(c2)C(=O)N3CCC(CC3)c4cccc(CN)c4)C(=O)N5CCC(CC5)c6cccc(CN)c6
OpenEye OEToolkits 1.7.6C[Si](C)(c1cc(cc(c1)SC)C(=O)N2CCC(CC2)c3cccc(c3)CN)O[Si](C)(C)c4cc(cc(c4)SC)C(=O)N5CCC(CC5)c6cccc(c6)CN

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InChI

InChI 1.03InChI=1S/C44H58N4O3S2Si2/c1-52-39-23-37(43(49)47-17-13-33(14-18-47)35-11-7-9-31(21-35)29-45)25-41(27-39)54(3,4)51-55(5,6)42-26-38(24-40(28-42)53-2)44(50)48-19-15-34(16-20-48)36-12-8-10-32(22-36)30-46/h7-12,21-28,33-34H,13-20,29-30,45-46H2,1-6H3

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InChIKey

InChI 1.03MOGPKFKDWOMWNP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
OpenEye OEToolkits 1.7.6[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[[[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]carbonyl-5-methylsulfanyl-phenyl]-dimethyl-silyl]oxy-dimethyl-silyl]-5-methylsulfanyl-phenyl]methanone

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PDB entries

Showing all 1 items

PDB-4mqa:
Human beta-tryptase co-crystal structure with {(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)

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