5PX

4-Cyclopropyl-3,4-dihydro-7-hydroxy-2H-1,2,4-benzothiadiazine 1,1-dioxide

Created:	2015-11-05
Last modified:	2020-06-05

Find Related PDB Entry
2 entries where 5PX 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	28
Chiral Atom Count	0
Bond Count	30
Aromatic Bond Count	6

2D diagram of 5PX

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-Cyclopropyl-3,4-dihydro-7-hydroxy-2H-1,2,4-benzothiadiazine 1,1-dioxide
Synonyms	BPAM-521
Systematic Name (OpenEye OEToolkits)	4-cyclopropyl-1,1-bis(oxidanylidene)-2,3-dihydro-1$l^{6},2,4-benzothiadiazin-7-ol
Formula	C₁₀ H₁₂ N₂ O₃ S
Molecular Weight	240.279
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Oc1ccc2N(CN[S](=O)(=O)c2c1)C3CC3
SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1O)S(=O)(=O)NCN2C3CC3
Canonical SMILES	CACTVS	3.385	Oc1ccc2N(CN[S](=O)(=O)c2c1)C3CC3
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1O)S(=O)(=O)NCN2C3CC3
InChI	InChI	1.03	InChI=1S/C10H12N2O3S/c13-8-3-4-9-10(5-8)16(14,15)11-6-12(9)7-1-2-7/h3-5,7,11,13H,1-2,6H2
InChIKey	InChI	1.03	OMEAYSCNDLQLNC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	67305878

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.