U77

N-(2-{[(furan-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine

Created:	2020-04-29
Last modified:	2020-06-24

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2 entries where U77 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	67
Chiral Atom Count	0
Bond Count	69
Aromatic Bond Count	17

2D diagram of U77

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Chemical Component Summary
Name	N-(2-{[(furan-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine
Systematic Name (OpenEye OEToolkits)	3-[[2-[furan-2-ylmethyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2-oxidanylidene-ethyl]-(2-phenylethyl)amino]propanoic acid
Formula	C₂₆ H₃₁ N₃ O₆ S
Molecular Weight	513.606
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(ccc(c1)CCN(C(CN(CCc2ccccc2)CCC(O)=O)=O)Cc3occc3)S(N)(=O)=O
SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc(CCN(Cc2occc2)C(=O)CN(CCC(O)=O)CCc3ccccc3)cc1
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCN(CCC(=O)O)CC(=O)N(CCc2ccc(cc2)S(=O)(=O)N)Cc3ccco3
Canonical SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc(CCN(Cc2occc2)C(=O)CN(CCC(O)=O)CCc3ccccc3)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCN(CCC(=O)O)CC(=O)N(CCc2ccc(cc2)S(=O)(=O)N)Cc3ccco3
InChI	InChI	1.03	InChI=1S/C26H31N3O6S/c27-36(33,34)24-10-8-22(9-11-24)13-17-29(19-23-7-4-18-35-23)25(30)20-28(16-14-26(31)32)15-12-21-5-2-1-3-6-21/h1-11,18H,12-17,19-20H2,(H,31,32)(H2,27,33,34)
InChIKey	InChI	1.03	VOLPYGCWCBVKEI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	146171282

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.