PRD_002204

HC Toxin

Created:	2015-10-29
Last modified:	2023-11-03

PRD_002204 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 5EFJ.

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1 entry where PRD_002204 is present

Chemical Details
Formal Charge	0
Atom Count	66
Chiral Atom Count	5
Bond Count	68
Aromatic Bond Count	0

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Chemical Component Summary
Name	HC Toxin
Systematic Name (OpenEye OEToolkits)	(3~{S},6~{R},9~{S},12~{R})-3-[6,6-bis(oxidanyl)-6-[(2~{S})-oxiran-2-yl]hexyl]-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
Formula	C₂₁ H₃₄ N₄ O₇
Molecular Weight	454.517
Type	PEPTIDE-LIKE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH]1NC(=O)[CH](C)NC(=O)[CH]2CCCN2C(=O)[CH](CCCCCC(O)(O)[CH]3CO3)NC1=O
SMILES	OpenEye OEToolkits	2.0.7	CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C)CCCCCC(C3CO3)(O)O
Canonical SMILES	CACTVS	3.385	C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCC(O)(O)[C@@H]3CO3)NC1=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H]1C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N1)C)CCCCCC([C@@H]3CO3)(O)O
InChI	InChI	1.06	InChI=1S/C21H34N4O7/c1-12-17(26)22-13(2)18(27)24-14(7-4-3-5-9-21(30,31)16-11-32-16)20(29)25-10-6-8-15(25)19(28)23-12/h12-16,30-31H,3-11H2,1-2H3,(H,22,26)(H,23,28)(H,24,27)/t12-,13+,14-,15+,16-/m0/s1
InChIKey	InChI	1.06	XCORHWCLHJSFPU-NPJQDHAYSA-N

Related Resource References

Resource Name	Reference
PubChem	121232391

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.