6DB

octopine

Created:	2016-03-17
Last modified:	2016-11-30

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	2
Bond Count	34
Aromatic Bond Count	0

2D diagram of 6DB

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Chemical Component Summary
Name	octopine
Systematic Name (OpenEye OEToolkits)	(2~{S})-5-carbamimidamido-2-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentanoic acid
Formula	C₉ H₁₈ N₄ O₄
Molecular Weight	246.264
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(NC(C(O)=O)CCCN\C(=N)N)C
SMILES	CACTVS	3.385	C[CH](N[CH](CCCNC(N)=N)C(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	2.0.4	CC(C(=O)O)NC(CCCNC(=N)N)C(=O)O
Canonical SMILES	CACTVS	3.385	C[C@@H](N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.4	[H]/N=C(/N)\NCCC[C@@H](C(=O)O)N[C@H](C)C(=O)O
InChI	InChI	1.03	InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1
InChIKey	InChI	1.03	IMXSCCDUAFEIOE-RITPCOANSA-N

Related Resource References

Resource Name	Reference
PubChem	6992007, 108172
ChEBI	CHEBI:15805, CHEBI:57520

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.