Q0D

2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid

Created:	2019-08-30
Last modified:	2020-03-04

Find Related PDB Entry
1 entries where Q0D is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	56
Aromatic Bond Count	23

2D diagram of Q0D

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid
Systematic Name (OpenEye OEToolkits)	2-(naphthalen-2-ylsulfonylamino)-5-(2-phenylethylsulfanyl)benzoic acid
Formula	C₂₅ H₂₁ N O₄ S₂
Molecular Weight	463.569
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cc(ccc1NS(c3cc2ccccc2cc3)(=O)=O)SCCc4ccccc4)C(O)=O
SMILES	CACTVS	3.385	OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)c3ccc4ccccc4c3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCSc2ccc(c(c2)C(=O)O)NS(=O)(=O)c3ccc4ccccc4c3
Canonical SMILES	CACTVS	3.385	OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)c3ccc4ccccc4c3
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCSc2ccc(c(c2)C(=O)O)NS(=O)(=O)c3ccc4ccccc4c3
InChI	InChI	1.03	InChI=1S/C25H21NO4S2/c27-25(28)23-17-21(31-15-14-18-6-2-1-3-7-18)11-13-24(23)26-32(29,30)22-12-10-19-8-4-5-9-20(19)16-22/h1-13,16-17,26H,14-15H2,(H,27,28)
InChIKey	InChI	1.03	NSEKHDVVZNMXDE-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	122623097

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.