2UU

4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid

Created:	2014-02-13
Last modified:	2014-03-12

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1 entries where 2UU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	0
Bond Count	64
Aromatic Bond Count	29

2D diagram of 2UU

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Chemical Component Summary
Name	4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid
Systematic Name (OpenEye OEToolkits)	4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylamino]benzoic acid
Formula	C₃₀ H₂₃ N O₅ S
Molecular Weight	509.572
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(Nc3cc(c2c1ccccc1c(cc2)C)ccc3C(=O)O)c5ccc(Oc4ccccc4)cc5
SMILES	CACTVS	3.385	Cc1ccc(c2ccc(C(O)=O)c(N[S](=O)(=O)c3ccc(Oc4ccccc4)cc3)c2)c5ccccc15
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(c2c1cccc2)c3ccc(c(c3)NS(=O)(=O)c4ccc(cc4)Oc5ccccc5)C(=O)O
Canonical SMILES	CACTVS	3.385	Cc1ccc(c2ccc(C(O)=O)c(N[S](=O)(=O)c3ccc(Oc4ccccc4)cc3)c2)c5ccccc15
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(c2c1cccc2)c3ccc(c(c3)NS(=O)(=O)c4ccc(cc4)Oc5ccccc5)C(=O)O
InChI	InChI	1.03	InChI=1S/C30H23NO5S/c1-20-11-17-26(27-10-6-5-9-25(20)27)21-12-18-28(30(32)33)29(19-21)31-37(34,35)24-15-13-23(14-16-24)36-22-7-3-2-4-8-22/h2-19,31H,1H3,(H,32,33)
InChIKey	InChI	1.03	DEQMGQKUTHTLOR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3126304
PubChem	73167580
ChEMBL	CHEMBL3126304

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.