PRD_000227

VIRGINIAMYCIN S1

Created: 2012-02-08
Last modified:  2023-09-20

PRD_000227 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1YIT.

Chemical Details

Formal Charge0
Atom Count109
Chiral Atom Count7
Bond Count114
Aromatic Bond Count18
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Chemical Component Summary

NameVIRGINIAMYCIN S1
Systematic Name (OpenEye OEToolkits)n/a
FormulaC43 H49 N7 O10
Molecular Weight823.89
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C3OC(C(C(=O)NC(C(=O)N1CCCC1C(=O)N(C)C(C(=O)N4C(C(=O)NC3c2ccccc2)CC(=O)CC4)Cc5ccccc5)CC)NC(=O)c6ncccc6O)C
SMILESCACTVS3.370CC[CH]1NC(=O)[CH](NC(=O)c2ncccc2O)[CH](C)OC(=O)[CH](NC(=O)[CH]3CC(=O)CCN3C(=O)[CH](Cc4ccccc4)N(C)C(=O)[CH]5CCCN5C1=O)c6ccccc6
SMILESOpenEye OEToolkits1.7.6CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)c4c(cccn4)O)C)c5ccccc5)Cc6ccccc6)C
Canonical SMILESCACTVS3.370 CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]3CC(=O)CCN3C(=O)[C@H](Cc4ccccc4)N(C)C(=O)[C@@H]5CCCN5C1=O)c6ccccc6
Canonical SMILESOpenEye OEToolkits1.7.6 CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CCC(=O)C[C@H]3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)c4c(cccn4)O)C)c5ccccc5)Cc6ccccc6)C
InChIInChI1.03 InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)
InChIKeyInChI1.03 FEPMHVLSLDOMQC-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 5388936
ChEMBL CHEMBL1236684
ChEBI CHEBI:46416