PRD_000219

GRAMICIDIN S

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

PRD_000219 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1TK2.

Chemical Details

Formal Charge0
Atom Count174
Chiral Atom Count10
Bond Count178
Aromatic Bond Count12
Toggle HydrogenToggle Labels

Chemical Component Summary

NameGRAMICIDIN S
Systematic Name (OpenEye OEToolkits)n/a
FormulaC60 H92 N12 O10
Molecular Weight1,141.447
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C1N5C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1Cc2ccccc2)CC(C)C)CCCN)C(C)C)CCC3)Cc4ccccc4)CC(C)C)CCCN)C(C)C)CCC5
SMILESCACTVS3.370CC(C)C[CH]1NC(=O)[CH](CCCN)NC(=O)[CH](NC(=O)[CH]2CCCN2C(=O)[CH](Cc3ccccc3)NC(=O)[CH](CC(C)C)NC(=O)[CH](CCCN)NC(=O)[CH](NC(=O)[CH]4CCCN4C(=O)[CH](Cc5ccccc5)NC1=O)C(C)C)C(C)C
SMILESOpenEye OEToolkits1.7.6CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N1)CCCN)C(C)C)Cc4ccccc4)CC(C)C)CCCN)C(C)C)Cc5ccccc5
Canonical SMILESCACTVS3.370 CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C(=O)[C@@H](Cc5ccccc5)NC1=O)C(C)C)C(C)C
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN)C(C)C)Cc4ccccc4)CC(C)C)CCCN)C(C)C)Cc5ccccc5
InChIInChI1.03 InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)/t41-,42-,43+,44?,45+,46+,47+,48-,49?,50+/m0/s1
InChIKeyInChI1.03 IUAYMJGZBVDSGL-GNFSPGSISA-N

Related Resource References

Resource NameReference
PubChem 73357
ChEMBL CHEMBL373496
ChEBI CHEBI:5530