Chemical Components in the PDB

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ICD : Summary

Code

ICD

One-letter code

X

Molecule 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 names

ProgramVersionName
ACDLabs 12.01 4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide
OpenEye OEToolkits 1.7.6 (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

Formal charge

0

Molecular weight

335.335 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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)

IUPAC InChI key

YYUAYBYLJSNDCX-UHFFFAOYSA-N
ICD

wwPDB Information

Atom count

36 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-09

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned