8RB

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

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

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1 entries where 8RB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	1
Bond Count	43
Aromatic Bond Count	16

2D diagram of 8RB

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Chemical Component Summary
Name	3-[5-chloranyl-6-[(1~{R})-1-(6-methylpyridazin-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
Systematic Name (OpenEye OEToolkits)	3-[5-chloranyl-6-[(1~{R})-1-(6-methylpyridazin-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
Formula	C₁₇ H₁₆ Cl N₃ O₄
Molecular Weight	361.78
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH](Oc1cc2onc(CCC(O)=O)c2cc1Cl)c3ccc(C)nn3
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(nn1)C(C)Oc2cc3c(cc2Cl)c(no3)CCC(=O)O
Canonical SMILES	CACTVS	3.385	C[C@@H](Oc1cc2onc(CCC(O)=O)c2cc1Cl)c3ccc(C)nn3
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(nn1)[C@@H](C)Oc2cc3c(cc2Cl)c(no3)CCC(=O)O
InChI	InChI	1.03	InChI=1S/C17H16ClN3O4/c1-9-3-4-13(20-19-9)10(2)24-16-8-15-11(7-12(16)18)14(21-25-15)5-6-17(22)23/h3-4,7-8,10H,5-6H2,1-2H3,(H,22,23)/t10-/m1/s1
InChIKey	InChI	1.03	YWASLAPMFGBZQP-SNVBAGLBSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4081917
PubChem	121415048
ChEMBL	CHEMBL4081917

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