DDD

(5R,10S)-5-{[(CARBOXYMETHYL)AMINO]CARBONYL}-7-OXO-3-THIA-1,6-DIAZABICYCLO[4.4.1]UNDECANE-10-CARBOXYLIC ACID

Created:	2007-04-30
Last modified:	2011-06-04

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1 entries where DDD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	2
Bond Count	40
Aromatic Bond Count	0

2D diagram of DDD

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Chemical Component Summary
Name	(5R,10S)-5-{[(CARBOXYMETHYL)AMINO]CARBONYL}-7-OXO-3-THIA-1,6-DIAZABICYCLO[4.4.1]UNDECANE-10-CARBOXYLIC ACID
Systematic Name (OpenEye OEToolkits)	(2R,6S,7S)-2-(carboxymethylcarbamoyl)-10-oxo-4-thia-1,6-diazabicyclo[4.4.1]undecane-7-carboxylic acid
Formula	C₁₂ H₁₇ N₃ O₆ S
Molecular Weight	331.345
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)CNC(=O)C2N1C(=O)CCC(N(C1)CSC2)C(=O)O
SMILES	CACTVS	3.341	OC(=O)CNC(=O)[CH]1CSCN2CN1C(=O)CC[CH]2C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	C1CC(=O)N2CN(C1C(=O)O)CSCC2C(=O)NCC(=O)O
Canonical SMILES	CACTVS	3.341	OC(=O)CNC(=O)[C@@H]1CSCN2CN1C(=O)CC[C@H]2C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C1CC(=O)N2C[N@]([C@@H]1C(=O)O)CSC[C@H]2C(=O)NCC(=O)O
InChI	InChI	1.03	InChI=1S/C12H17N3O6S/c16-9-2-1-7(12(20)21)14-5-15(9)8(4-22-6-14)11(19)13-3-10(17)18/h7-8H,1-6H2,(H,13,19)(H,17,18)(H,20,21)/t7-,8-/m0/s1
InChIKey	InChI	1.03	FNEMNSFAPZMNDP-YUMQZZPRSA-N

Related Resource References

Resource Name	Reference
PubChem	16750070

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