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- ChemComp-QQ4: Hexa Vinylpyrrolidone K15 -

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Basic information

EntryDatabase: PDB chemical components / ID: QQ4
NameName: Hexa Vinylpyrrolidone K15
Synonyms: 1,1',1'',1''',1'''',1'''''-[(3R,5R,7R,9S,11R)-dodecane-1,3,5,7,9,11-hexayl]hexa(pyrrolidin-2-one)

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Chemical information

Composition
Formula: C36H56N6O6 / Number of atoms: 104 / Formula weight: 668.866 / Formal charge: 0
Others

6v56

Type: non-polymer / PDB classification: HETAIN / Three letter code: QQ4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6V56
History
Create componentDec 6, 2019
Modify nameDec 17, 2019
Modify synonymsDec 17, 2019
Initial releaseDec 9, 2020
Modify synonymsMar 13, 2021
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 12.01C(CC(CC(N1CCCC1=O)CC(N2C(CCC2)=O)CC(N3CCCC3=O)CC(C)N4CCCC4=O)N5CCCC5=O)N6CCCC6=O
CACTVS 3.385C[CH](C[CH](C[CH](C[CH](C[CH](CCN1CCCC1=O)N2CCCC2=O)N3CCCC3=O)N4CCCC4=O)N5CCCC5=O)N6CCCC6=O
OpenEye OEToolkits 2.0.7CC(CC(CC(CC(CC(CCN1CCCC1=O)N2CCCC2=O)N3CCCC3=O)N4CCCC4=O)N5CCCC5=O)N6CCCC6=O

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SMILES CANONICAL

CACTVS 3.385C[C@H](C[C@@H](C[C@H](C[C@@H](C[C@@H](CCN1CCCC1=O)N2CCCC2=O)N3CCCC3=O)N4CCCC4=O)N5CCCC5=O)N6CCCC6=O
OpenEye OEToolkits 2.0.7C[C@H](C[C@@H](C[C@H](C[C@@H](C[C@@H](CCN1CCCC1=O)N2CCCC2=O)N3CCCC3=O)N4CCCC4=O)N5CCCC5=O)N6CCCC6=O

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InChI

InChI 1.03InChI=1S/C36H56N6O6/c1-26(38-16-3-9-32(38)44)22-28(40-18-5-11-34(40)46)24-30(42-20-7-13-36(42)48)25-29(41-19-6-12-35(41)47)23-27(39-17-4-10-33(39)45)14-21-37-15-2-8-31(37)43/h26-30H,2-25H2,1H3/t26-,27-,28+,29-,30-/m1/s1

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InChIKey

InChI 1.03OFPQNVWJHZVWCZ-CMPUJJQDSA-N

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SYSTEMATIC NAME

ACDLabs 12.011,1',1'',1''',1'''',1'''''-[(3R,5R,7R,9S,11R)-dodecane-1,3,5,7,9,11-hexayl]hexa(pyrrolidin-2-one)
OpenEye OEToolkits 2.0.71-[(3~{R},5~{R},7~{R},9~{S},11~{R})-3,5,7,9,11-pentakis(2-oxidanylidenepyrrolidin-1-yl)dodecyl]pyrrolidin-2-one

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