QU0

N-{(2S,3S)-4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-3-hydroxy-1-phenylbutan-2-yl}-4-(2-methylbutan-2-yl)benzene-1-sulfonamide

Created:	2023-08-21
Last modified:	2024-04-24

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1 entries where QU0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	68
Chiral Atom Count	2
Bond Count	70
Aromatic Bond Count	17

2D diagram of QU0

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Chemical Component Summary
Name	N-{(2S,3S)-4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-3-hydroxy-1-phenylbutan-2-yl}-4-(2-methylbutan-2-yl)benzene-1-sulfonamide
Systematic Name (OpenEye OEToolkits)	~{N}-[(2~{S},3~{S})-4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-3-oxidanyl-1-phenyl-butan-2-yl]-4-(2-methylbutan-2-yl)benzenesulfonamide
Formula	C₂₅ H₃₄ N₄ O₄ S
Molecular Weight	486.627
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN(C)c1nc(CC(O)C(Cc2ccccc2)NS(=O)(=O)c2ccc(cc2)C(C)(C)CC)on1
SMILES	CACTVS	3.385	CCC(C)(C)c1ccc(cc1)[S](=O)(=O)N[CH](Cc2ccccc2)[CH](O)Cc3onc(n3)N(C)C
SMILES	OpenEye OEToolkits	2.0.7	CCC(C)(C)c1ccc(cc1)S(=O)(=O)NC(Cc2ccccc2)C(Cc3nc(no3)N(C)C)O
Canonical SMILES	CACTVS	3.385	CCC(C)(C)c1ccc(cc1)[S](=O)(=O)N[C@@H](Cc2ccccc2)[C@@H](O)Cc3onc(n3)N(C)C
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCC(C)(C)c1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccccc2)[C@H](Cc3nc(no3)N(C)C)O
InChI	InChI	1.06	InChI=1S/C25H34N4O4S/c1-6-25(2,3)19-12-14-20(15-13-19)34(31,32)28-21(16-18-10-8-7-9-11-18)22(30)17-23-26-24(27-33-23)29(4)5/h7-15,21-22,28,30H,6,16-17H2,1-5H3/t21-,22-/m0/s1
InChIKey	InChI	1.06	MDDQVOFJDJRHHJ-VXKWHMMOSA-N

Related Resource References

Resource Name	Reference
PubChem	171362240

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.