3C7

(3R,5R,7aS)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid

Created:	2014-07-25
Last modified:	2014-09-05

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5 entries where 3C7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	24
Chiral Atom Count	3
Bond Count	25
Aromatic Bond Count	0

2D diagram of 3C7

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Chemical Component Summary
Name	(3R,5R,7aS)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(3R,5R,7aS)-5-(sulfanylmethyl)-3,5,7,7a-tetrahydro-2H-[1,3]thiazolo[3,2-c][1,3]thiazole-3-carboxylic acid
Formula	C₇ H₁₁ N O₂ S₃
Molecular Weight	237.363
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C1N2C(SCC2SC1)CS
SMILES	CACTVS	3.385	OC(=O)[CH]1CS[CH]2CS[CH](CS)N12
SMILES	OpenEye OEToolkits	1.9.2	C1C(N2C(S1)CSC2CS)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)[C@@H]1CS[C@H]2CS[C@H](CS)N12
Canonical SMILES	OpenEye OEToolkits	1.9.2	C1[C@H](N2[C@@H](S1)CS[C@@H]2CS)C(=O)O
InChI	InChI	1.03	InChI=1S/C7H11NO2S3/c9-7(10)4-2-12-6-3-13-5(1-11)8(4)6/h4-6,11H,1-3H2,(H,9,10)/t4-,5+,6-/m0/s1
InChIKey	InChI	1.03	ZTWVMVSSSBGFHH-JKUQZMGJSA-N

Related Resource References

Resource Name	Reference
PubChem	76936796

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