ZS5

(3R,4S,7aR)-5-oxo-7a-phenylhexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid

Created:	2023-07-03
Last modified:	2024-03-06

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1 entries where ZS5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	2
Bond Count	33
Aromatic Bond Count	6

2D diagram of ZS5

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Chemical Component Summary
Name	(3R,4S,7aR)-5-oxo-7a-phenylhexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(3~{R},7~{a}~{R})-5-oxidanylidene-7~{a}-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
Formula	C₁₃ H₁₃ N O₃ S
Molecular Weight	263.312
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C1CSC2(CCC(=O)N12)c1ccccc1
SMILES	CACTVS	3.385	OC(=O)[CH]1CS[C]2(CCC(=O)N12)c3ccccc3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C23CCC(=O)N2C(CS3)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)[C@@H]1CS[C@]2(CCC(=O)N12)c3ccccc3
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)[C@]23CCC(=O)N2[C@@H](CS3)C(=O)O
InChI	InChI	1.06	InChI=1S/C13H13NO3S/c15-11-6-7-13(9-4-2-1-3-5-9)14(11)10(8-18-13)12(16)17/h1-5,10H,6-8H2,(H,16,17)/t10-,13+/m0/s1
InChIKey	InChI	1.06	MYHDKADJYJOFCW-GXFFZTMASA-N

Related Resource References

Resource Name	Reference
PubChem	7127638

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