ORB

N-{(1R)-1-[4-(2-CHLORO-5-FLUOROPYRIDIN-3-YL)PHENYL]ETHYL}-3,5-DIMETHYLISOXAZOLE-4-SULFONAMIDE

Created:	2011-06-15
Last modified:	2014-09-05

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1 entries where ORB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	1
Bond Count	46
Aromatic Bond Count	17

2D diagram of ORB

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Chemical Component Summary
Name	N-{(1R)-1-[4-(2-CHLORO-5-FLUOROPYRIDIN-3-YL)PHENYL]ETHYL}-3,5-DIMETHYLISOXAZOLE-4-SULFONAMIDE
Systematic Name (OpenEye OEToolkits)	N-[(1R)-1-[4-(2-chloranyl-5-fluoranyl-pyridin-3-yl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
Formula	C₁₈ H₁₇ Cl F N₃ O₃ S
Molecular Weight	409.862
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1c(onc1C)C)NC(c3ccc(c2cc(F)cnc2Cl)cc3)C
SMILES	CACTVS	3.385	C[CH](N[S](=O)(=O)c1c(C)onc1C)c2ccc(cc2)c3cc(F)cnc3Cl
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(c(on1)C)S(=O)(=O)NC(C)c2ccc(cc2)c3cc(cnc3Cl)F
Canonical SMILES	CACTVS	3.385	C[C@@H](N[S](=O)(=O)c1c(C)onc1C)c2ccc(cc2)c3cc(F)cnc3Cl
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cc1c(c(on1)C)S(=O)(=O)N[C@H](C)c2ccc(cc2)c3cc(cnc3Cl)F
InChI	InChI	1.03	InChI=1S/C18H17ClFN3O3S/c1-10(23-27(24,25)17-11(2)22-26-12(17)3)13-4-6-14(7-5-13)16-8-15(20)9-21-18(16)19/h4-10,23H,1-3H3/t10-/m1/s1
InChIKey	InChI	1.03	UOZIRTCHSJAAOG-SNVBAGLBSA-N

Related Resource References

Resource Name	Reference
PubChem	53313348

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