ORC

(R)-N-[1-[4-(3,5-DIMETHYLISOXAZOL-4-YL)PHENYL]ETHYL]-3,5-DIMETHYLISOXAZOLE-4-SULFONAMIDE

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

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1 entries where ORC is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	1
Bond Count	49
Aromatic Bond Count	16

2D diagram of ORC

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Chemical Component Summary
Name	(R)-N-[1-[4-(3,5-DIMETHYLISOXAZOL-4-YL)PHENYL]ETHYL]-3,5-DIMETHYLISOXAZOLE-4-SULFONAMIDE
Systematic Name (OpenEye OEToolkits)	N-[(1R)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
Formula	C₁₈ H₂₁ N₃ O₄ S
Molecular Weight	375.442
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1c(onc1C)C)NC(c3ccc(c2c(onc2C)C)cc3)C
SMILES	CACTVS	3.385	C[CH](N[S](=O)(=O)c1c(C)onc1C)c2ccc(cc2)c3c(C)onc3C
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(c(on1)C)c2ccc(cc2)C(C)NS(=O)(=O)c3c(noc3C)C
Canonical SMILES	CACTVS	3.385	C[C@@H](N[S](=O)(=O)c1c(C)onc1C)c2ccc(cc2)c3c(C)onc3C
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cc1c(c(on1)C)c2ccc(cc2)[C@@H](C)NS(=O)(=O)c3c(noc3C)C
InChI	InChI	1.03	InChI=1S/C18H21N3O4S/c1-10(21-26(22,23)18-12(3)20-25-14(18)5)15-6-8-16(9-7-15)17-11(2)19-24-13(17)4/h6-10,21H,1-5H3/t10-/m1/s1
InChIKey	InChI	1.03	QXPXDFCURRGQGI-SNVBAGLBSA-N

Related Resource References

Resource Name	Reference
PubChem	53313349

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.