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- ChemComp-9HD: 1-[(3R,5S,7R)-1,5,7,9-tetrakis(2-oxopyrrolidin-1-yl)nonan-3-yl]-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9HD
NameName: 1-[(3R,5S,7R)-1,5,7,9-tetrakis(2-oxopyrrolidin-1-yl)nonan-3-yl]-1,3-dihydro-2H-pyrrol-2-one
Synonyms: Polyvinylpyrrolidone K15

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Chemical information

Composition
Formula: C29H43N5O5 / Number of atoms: 82 / Formula weight: 541.682 / Formal charge: 0
Others

5vp8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9HD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VP8
History
Create componentMay 11, 2017
Initial releaseFeb 7, 2018
Modify synonymsJun 5, 2020
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 12.01C1=CN(C(C1)=O)C(CC(CC(N2C(CCC2)=O)CCN3C(=O)CCC3)N4C(CCC4)=O)CCN5C(CCC5)=O
CACTVS 3.385O=C1CCCN1CC[CH](C[CH](C[CH](CCN2CCCC2=O)N3C=CCC3=O)N4CCCC4=O)N5CCCC5=O
OpenEye OEToolkits 2.0.6C1CC(=O)N(C1)CCC(CC(CC(CCN2CCCC2=O)N3C=CCC3=O)N4CCCC4=O)N5CCCC5=O

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SMILES CANONICAL

CACTVS 3.385O=C1CCCN1CC[C@H](C[C@@H](C[C@@H](CCN2CCCC2=O)N3C=CCC3=O)N4CCCC4=O)N5CCCC5=O
OpenEye OEToolkits 2.0.6C1CC(=O)N(C1)CC[C@H](C[C@@H](C[C@@H](CCN2CCCC2=O)N3C=CCC3=O)N4CCCC4=O)N5CCCC5=O

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InChI

InChI 1.03InChI=1S/C29H43N5O5/c35-25-6-1-13-30(25)18-11-22(32-15-3-8-27(32)37)20-24(34-17-5-10-29(34)39)21-23(33-16-4-9-28(33)38)12-19-31-14-2-7-26(31)36/h3,15,22-24H,1-2,4-14,16-21H2/t22-,23-,24-/m1/s1

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InChIKey

InChI 1.03UBULRTDFHFSWCU-WXFUMESZSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(3R,5S,7R)-1,5,7,9-tetrakis(2-oxopyrrolidin-1-yl)nonan-3-yl]-1,3-dihydro-2H-pyrrol-2-one
OpenEye OEToolkits 2.0.61-[(3~{R},5~{S},7~{R})-1,5,7,9-tetrakis(2-oxidanylidenepyrrolidin-1-yl)nonan-3-yl]-3~{H}-pyrrol-2-one

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PDB entries

Showing all 2 items

PDB-5vp8:
I38T mutant of 2009 H1N1 PA Endonuclease

PDB-5w92:
Crystal structure of the influenza virus PA endonuclease in complex with an inhibitor - SRI-30049

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