ICD

4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide

Created:	2013-08-09
Last modified:	2020-06-05

Find Related PDB Entry
1 entries where ICD 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	36
Chiral Atom Count	0
Bond Count	38
Aromatic Bond Count	11

2D diagram of ICD

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide
Synonyms	Isoxicam
Systematic Name (OpenEye OEToolkits)	(2S)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-4-oxidanyl-1,1-bis(oxidanylidene)-1$l^{6},2-benzothiazine-3-carboxamide
Formula	C₁₄ H₁₃ N₃ O₅ S
Molecular Weight	335.335
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(C2=C(O)c1c(cccc1)S(=O)(=O)N2C)Nc3noc(c3)C
SMILES	CACTVS	3.370	CN1C(=C(O)c2ccccc2[S]1(=O)=O)C(=O)Nc3cc(C)on3
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(no1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
Canonical SMILES	CACTVS	3.370	CN1C(=C(O)c2ccccc2[S]1(=O)=O)C(=O)Nc3cc(C)on3
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(no1)NC(=O)C2=C(c3ccccc3S(=O)(=O)[N@]2C)O
InChI	InChI	1.03	InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19)
InChIKey	InChI	1.03	YYUAYBYLJSNDCX-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08942
Name	Isoxicam
Groups	approved withdrawn
Description	Isoxicam is a non-steroidal anti-inflammatory drug that is not marketed in the United States.
Synonyms	Isoxicam Isoxicamo Isoxicamum
Categories	Agents causing hyperkalemia Agents that produce hypertension Analgesics Analgesics, Non-Narcotic Anti-Inflammatory Agents Anti-Inflammatory Agents, Non-Steroidal Antirheumatic Agents Nephrotoxic agents Non COX-2 selective NSAIDS Peripheral Nervous System Agents Sensory System Agents Sulfur Compounds Thiazines
CAS number	34552-84-6

Related Resource References

Resource Name	Reference
PubChem	54677972
ChEMBL	CHEMBL1898455, CHEMBL53292
ChEBI	CHEBI:76163

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.