VC2

(3S,5S,7aR)-2,2-dimethyl-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid

Created:	2013-12-06
Last modified:	2014-11-26

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1 entries where VC2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	3
Bond Count	31
Aromatic Bond Count	0

2D diagram of VC2

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Chemical Component Summary
Name	(3S,5S,7aR)-2,2-dimethyl-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(3S,5S,7aR)-2,2-dimethyl-5-(sulfanylmethyl)-3,5,7,7a-tetrahydro-[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
Formula	C₉ H₁₅ N O₂ S₃
Molecular Weight	265.416
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C1N2C(SCC2SC1(C)C)CS
SMILES	CACTVS	3.385	CC1(C)S[CH]2CS[CH](CS)N2[CH]1C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	CC1(C(N2C(S1)CSC2CS)C(=O)O)C
Canonical SMILES	CACTVS	3.385	CC1(C)S[C@@H]2CS[C@@H](CS)N2[C@H]1C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC1([C@@H](N2[C@H](S1)CS[C@H]2CS)C(=O)O)C
InChI	InChI	1.03	InChI=1S/C9H15NO2S3/c1-9(2)7(8(11)12)10-5(3-13)14-4-6(10)15-9/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t5-,6+,7-/m0/s1
InChIKey	InChI	1.03	IKSIYRPSHTUWIX-XVMARJQXSA-N

Related Resource References

Resource Name	Reference
PubChem	86278552

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