RCSB PDB - 9HD Ligand Summary Page

9HD

1-[(3R,5S,7R)-1,5,7,9-tetrakis(2-oxopyrrolidin-1-yl)nonan-3-yl]-1,3-dihydro-2H-pyrrol-2-one

Created: 2017-05-11
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count82
Chiral Atom Count3
Bond Count86
Aromatic Bond Count0
2D diagram of 9HD

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Chemical Component Summary

Name1-[(3R,5S,7R)-1,5,7,9-tetrakis(2-oxopyrrolidin-1-yl)nonan-3-yl]-1,3-dihydro-2H-pyrrol-2-one
SynonymsPolyvinylpyrrolidone K15
Systematic Name (OpenEye OEToolkits)1-[(3~{R},5~{S},7~{R})-1,5,7,9-tetrakis(2-oxidanylidenepyrrolidin-1-yl)nonan-3-yl]-3~{H}-pyrrol-2-one
FormulaC29 H43 N5 O5
Molecular Weight541.682
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C1=CN(C(C1)=O)C(CC(CC(N2C(CCC2)=O)CCN3C(=O)CCC3)N4C(CCC4)=O)CCN5C(CCC5)=O
SMILESCACTVS3.385O=C1CCCN1CC[CH](C[CH](C[CH](CCN2CCCC2=O)N3C=CCC3=O)N4CCCC4=O)N5CCCC5=O
SMILESOpenEye OEToolkits2.0.6C1CC(=O)N(C1)CCC(CC(CC(CCN2CCCC2=O)N3C=CCC3=O)N4CCCC4=O)N5CCCC5=O
Canonical SMILESCACTVS3.385 O=C1CCCN1CC[C@H](C[C@@H](C[C@@H](CCN2CCCC2=O)N3C=CCC3=O)N4CCCC4=O)N5CCCC5=O
Canonical SMILESOpenEye OEToolkits2.0.6 C1CC(=O)N(C1)CC[C@H](C[C@@H](C[C@@H](CCN2CCCC2=O)N3C=CCC3=O)N4CCCC4=O)N5CCCC5=O
InChIInChI1.03 InChI=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
InChIKeyInChI1.03 UBULRTDFHFSWCU-WXFUMESZSA-N

Related Resource References

Resource NameReference
PubChem 137348824