PRD_002101

Linopristin

Created:2014-06-19
Last modified:  2014-07-30

PRD_002101 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4TOM.

Chemical Details

Formal Charge0
Atom Count132
Chiral Atom Count7
Bond Count138
Aromatic Bond Count18
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Chemical Component Summary

NameLinopristin
Systematic Name (OpenEye OEToolkits)n/a
FormulaC50 H63 N9 O10
Molecular Weight950.09
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C4N1CCCC1C(=O)N(C)C(C(=O)N5CC(=CCC5C(=O)NC(c2ccccc2)C(=O)OC(C)C(NC(=O)c3ncccc3O)C(=O)NC4CC)CN6CCOCC6)Cc7ccc(N(C)C)cc7
SMILESCACTVS3.385CC[CH]1NC(=O)[CH](NC(=O)c2ncccc2O)[CH](C)OC(=O)[CH](NC(=O)[CH]3CC=C(CN4CCOCC4)CN3C(=O)[CH](Cc5ccc(cc5)N(C)C)N(C)C(=O)[CH]6CCCN6C1=O)c7ccccc7
SMILESOpenEye OEToolkits2.0.7CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CC(=CCC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)c4c(cccn4)O)C)c5ccccc5)CN6CCOCC6)Cc7ccc(cc7)N(C)C)C
Canonical SMILESCACTVS3.385 CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]3CC=C(CN4CCOCC4)CN3C(=O)[C@H](Cc5ccc(cc5)N(C)C)N(C)C(=O)[C@@H]6CCCN6C1=O)c7ccccc7
Canonical SMILESOpenEye OEToolkits2.0.7 CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CC(=CC[C@H]3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)c4c(cccn4)O)C)c5ccccc5)CN6CCOCC6)Cc7ccc(cc7)N(C)C)C
InChIInChI1.06 InChI=1S/C50H63N9O10/c1-6-36-47(64)58-23-11-14-38(58)48(65)56(5)39(28-32-16-19-35(20-17-32)55(3)4)49(66)59-30-33(29-57-24-26-68-27-25-57)18-21-37(59)44(61)54-42(34-12-8-7-9-13-34)50(67)69-31(2)41(45(62)52-36)53-46(63)43-40(60)15-10-22-51-43/h7-10,12-13,15-20,22,31,36-39,41-42,60H,6,11,14,21,23-30H2,1-5H3,(H,52,62)(H,53,63)(H,54,61)/t31-,36-,37+,38+,39+,41+,42+/m1/s1
InChIKeyInChI1.06 NVGNYGXBILPHOS-VXNAYKIUSA-N

Drug Info: DrugBank

DrugBank IDDB19296 
NameLinopristin
Groups investigational
DescriptionLinopristin is an antibiotic of the streptogramin B class. It is one part of the combination product NXL 103, along with [Virginiamycin M1]. The combination product was under investigation in clinical trials NCT00653172 and NCT00949130 for treatment of various bacterial infections.
Synonyms
  • Nxl-103 component rpr-202868
  • Linopristin
CAS number325965-23-9

Related Resource References

Resource NameReference
PubChem 9919429