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- ChemComp-2AV: [(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzothiene-4,2-diy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2AV
NameName: [(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzothiene-4,2-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)

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Chemical information

Composition
Formula: C46H54N4O3S2Si2 / Number of atoms: 111 / Formula weight: 831.247 / Formal charge: 0
Others

4mpx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2AV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MPX
History
Create componentSep 16, 2013
Initial releaseMar 18, 2015
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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(N2CCC(c1cccc(c1)CN)CC2)c4sc3cccc(c3c4)[Si](O[Si](c5cccc6sc(cc56)C(=O)N8CCC(c7cccc(c7)CN)CC8)(C)C)(C)C
CACTVS 3.385C[Si](C)(O[Si](C)(C)c1cccc2sc(cc12)C(=O)N3CCC(CC3)c4cccc(CN)c4)c5cccc6sc(cc56)C(=O)N7CCC(CC7)c8cccc(CN)c8
OpenEye OEToolkits 1.7.6C[Si](C)(c1cccc2c1cc(s2)C(=O)N3CCC(CC3)c4cccc(c4)CN)O[Si](C)(C)c5cccc6c5cc(s6)C(=O)N7CCC(CC7)c8cccc(c8)CN

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SMILES CANONICAL

CACTVS 3.385C[Si](C)(O[Si](C)(C)c1cccc2sc(cc12)C(=O)N3CCC(CC3)c4cccc(CN)c4)c5cccc6sc(cc56)C(=O)N7CCC(CC7)c8cccc(CN)c8
OpenEye OEToolkits 1.7.6C[Si](C)(c1cccc2c1cc(s2)C(=O)N3CCC(CC3)c4cccc(c4)CN)O[Si](C)(C)c5cccc6c5cc(s6)C(=O)N7CCC(CC7)c8cccc(c8)CN

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InChI

InChI 1.03InChI=1S/C46H54N4O3S2Si2/c1-56(2,43-15-7-13-39-37(43)27-41(54-39)45(51)49-21-17-33(18-22-49)35-11-5-9-31(25-35)29-47)53-57(3,4)44-16-8-14-40-38(44)28-42(55-40)46(52)50-23-19-34(20-24-50)36-12-6-10-32(26-36)30-48/h5-16,25-28,33-34H,17-24,29-30,47-48H2,1-4H3

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InChIKey

InChI 1.03HUNBWFBTHACFDP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzothiene-4,2-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
OpenEye OEToolkits 1.7.6[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-[[[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]carbonyl-1-benzothiophen-4-yl]-dimethyl-silyl]oxy-dimethyl-silyl]-1-benzothiophen-2-yl]methanone

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PDB entries

Showing all 1 items

PDB-4mpx:
Human beta-tryptase co-crystal structure with [(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzothiene-4,2-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)

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