WQ8

(1R,2R,3R,4S)-3-(1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxylic acid

Created:	2023-05-15
Last modified:	2023-06-14

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1 entries where WQ8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	4
Bond Count	37
Aromatic Bond Count	10

2D diagram of WQ8

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Chemical Component Summary
Name	(1R,2R,3R,4S)-3-(1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(1~{R},2~{R},3~{R},4~{S})-3-(1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
Formula	C₁₅ H₁₅ N O₂ S
Molecular Weight	273.35
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C1C2CCC(C2)C1c1nc2ccccc2s1
SMILES	CACTVS	3.385	OC(=O)[CH]1[CH]2CC[CH](C2)[CH]1c3sc4ccccc4n3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)nc(s2)C3C4CCC(C4)C3C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1c3sc4ccccc4n3
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)nc(s2)[C@@H]3[C@H]4CC[C@H](C4)[C@H]3C(=O)O
InChI	InChI	1.06	InChI=1S/C15H15NO2S/c17-15(18)13-9-6-5-8(7-9)12(13)14-16-10-3-1-2-4-11(10)19-14/h1-4,8-9,12-13H,5-7H2,(H,17,18)/t8-,9+,12+,13+/m0/s1
InChIKey	InChI	1.06	SEAHMXJMFDLNIE-HIAZDOBYSA-N

Related Resource References

Resource Name	Reference
PubChem	168300930

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