U7J

N-(2-{[(naphthalen-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 U7J is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	76
Chiral Atom Count	0
Bond Count	79
Aromatic Bond Count	23

2D diagram of U7J

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Chemical Component Summary
Name	N-(2-{[(naphthalen-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine
Systematic Name (OpenEye OEToolkits)	3-[[2-[naphthalen-2-ylmethyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2-oxidanylidene-ethyl]-(2-phenylethyl)amino]propanoic acid
Formula	C₃₂ H₃₅ N₃ O₅ S
Molecular Weight	573.702
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(N(Cc2ccc1ccccc1c2)CCc3ccc(cc3)S(N)(=O)=O)CN(CCc4ccccc4)CCC(O)=O
SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc(CCN(Cc2ccc3ccccc3c2)C(=O)CN(CCC(O)=O)CCc4ccccc4)cc1
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCN(CCC(=O)O)CC(=O)N(CCc2ccc(cc2)S(=O)(=O)N)Cc3ccc4ccccc4c3
Canonical SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc(CCN(Cc2ccc3ccccc3c2)C(=O)CN(CCC(O)=O)CCc4ccccc4)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCN(CCC(=O)O)CC(=O)N(CCc2ccc(cc2)S(=O)(=O)N)Cc3ccc4ccccc4c3
InChI	InChI	1.03	InChI=1S/C32H35N3O5S/c33-41(39,40)30-14-11-26(12-15-30)17-21-35(23-27-10-13-28-8-4-5-9-29(28)22-27)31(36)24-34(20-18-32(37)38)19-16-25-6-2-1-3-7-25/h1-15,22H,16-21,23-24H2,(H,37,38)(H2,33,39,40)
InChIKey	InChI	1.03	PYCJQGYVMKZBRZ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	146171283

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.