8R8

3-[5-chloranyl-2-oxidanylidene-6-[(1~{R})-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid

Created:	2017-02-27
Last modified:	2017-06-21

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1 entries where 8R8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	1
Bond Count	42
Aromatic Bond Count	12

2D diagram of 8R8

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Chemical Component Summary
Name	3-[5-chloranyl-2-oxidanylidene-6-[(1~{R})-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid
Systematic Name (OpenEye OEToolkits)	3-[5-chloranyl-2-oxidanylidene-6-[(1~{R})-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid
Formula	C₁₇ H₁₅ Cl N₂ O₅
Molecular Weight	362.764
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH](Oc1cc2OC(=O)N(CCC(O)=O)c2cc1Cl)c3ccccn3
SMILES	OpenEye OEToolkits	2.0.6	CC(c1ccccn1)Oc2cc3c(cc2Cl)N(C(=O)O3)CCC(=O)O
Canonical SMILES	CACTVS	3.385	C[C@@H](Oc1cc2OC(=O)N(CCC(O)=O)c2cc1Cl)c3ccccn3
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@H](c1ccccn1)Oc2cc3c(cc2Cl)N(C(=O)O3)CCC(=O)O
InChI	InChI	1.03	InChI=1S/C17H15ClN2O5/c1-10(12-4-2-3-6-19-12)24-14-9-15-13(8-11(14)18)20(17(23)25-15)7-5-16(21)22/h2-4,6,8-10H,5,7H2,1H3,(H,21,22)/t10-/m1/s1
InChIKey	InChI	1.03	PVGOQRJICUIPTG-SNVBAGLBSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4070212
PubChem	118174714
ChEMBL	CHEMBL4070212

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