Z8R

3-[4-(methylsulfonylaminomethyl)phenyl]benzoic acid

Created:	2017-07-27
Last modified:	2018-01-10

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1 entries where Z8R is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	0
Bond Count	37
Aromatic Bond Count	12

2D diagram of Z8R

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Chemical Component Summary
Name	3-[4-(methylsulfonylaminomethyl)phenyl]benzoic acid
Systematic Name (OpenEye OEToolkits)	3-[4-(methylsulfonylaminomethyl)phenyl]benzoic acid
Formula	C₁₅ H₁₅ N O₄ S
Molecular Weight	305.349
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[S](=O)(=O)NCc1ccc(cc1)c2cccc(c2)C(O)=O
SMILES	OpenEye OEToolkits	2.0.6	CS(=O)(=O)NCc1ccc(cc1)c2cccc(c2)C(=O)O
Canonical SMILES	CACTVS	3.385	C[S](=O)(=O)NCc1ccc(cc1)c2cccc(c2)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	CS(=O)(=O)NCc1ccc(cc1)c2cccc(c2)C(=O)O
InChI	InChI	1.03	InChI=1S/C15H15NO4S/c1-21(19,20)16-10-11-5-7-12(8-6-11)13-3-2-4-14(9-13)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
InChIKey	InChI	1.03	GDROHHKTEPPNSN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	131955100
ChEMBL	CHEMBL4167242

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.