PRD_002257

Globomycin

Created: 2019-08-22
Last modified:  2023-11-03

PRD_002257 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 5DIR.

Chemical Details

Formal Charge0
Atom Count103
Chiral Atom Count8
Bond Count103
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameGlobomycin
Systematic Name (OpenEye OEToolkits)(6~{S},9~{S},12~{S},15~{S},18~{R},19~{R})-12-[(2~{R})-butan-2-yl]-19-hexyl-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-6-[(1~{S})-1-oxidanylethyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
FormulaC32 H57 N5 O9
Molecular Weight655.823
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCCCCC[CH]1OC(=O)CNC(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](NC(=O)[CH](CC(C)C)N(C)C(=O)[CH]1C)[CH](C)CC)[CH](C)O
SMILESOpenEye OEToolkits2.0.7CCCCCCC1C(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)O1)C(C)O)CO)C(C)CC)CC(C)C)C)C
Canonical SMILESCACTVS3.385 CCCCCC[C@H]1OC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C)[C@H](C)CC)[C@H](C)O
Canonical SMILESOpenEye OEToolkits2.0.7 CCCCCC[C@@H]1[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O1)[C@H](C)O)CO)[C@H](C)CC)CC(C)C)C)C
InChIInChI1.06 InChI=1S/C32H57N5O9/c1-9-11-12-13-14-24-20(6)32(45)37(8)23(15-18(3)4)29(42)35-26(19(5)10-2)31(44)34-22(17-38)28(41)36-27(21(7)39)30(43)33-16-25(40)46-24/h18-24,26-27,38-39H,9-17H2,1-8H3,(H,33,43)(H,34,44)(H,35,42)(H,36,41)/t19-,20-,21+,22+,23+,24-,26+,27+/m1/s1
InChIKeyInChI1.06 VFGBXFZXJAWPOE-PEOIOWGVSA-N

Related Resource References

Resource NameReference
PubChem 11479333
ChEMBL CHEMBL3349624