PDB Chemical Component 41A

Ideal Model

Chemical Description

Name 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one
Formula C13 H18 N2 O2 S
Formal charge 0
Molecular weight 266.359 g/mol
Component type NON-POLYMER

Chemical features

Atom count 36
Chiral atom count 0
Bond count 38
Aromatic bond count 5

Chemical Identifiers

Systematic name (ACDLabs) 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one
Systematic name (OpenEye OEToolkits) 5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1,3-benzothiazol-7-one

Chemical Descriptors

Stereo SMILES (CACTVS) CC1(C)CC(=O)c2sc(nc2C1)N3CCOCC3
SMILES (CACTVS) CC1(C)CC(=O)c2sc(nc2C1)N3CCOCC3
Stereo SMILES (OpenEye) CC1(Cc2c(sc(n2)N3CCOCC3)C(=O)C1)C
InChI descriptor InChI=1/C13H18N2O2S/c1-13(2)7-9-11(10(16)8-13)18-12(14-9)15-3-5-17-6-4-15/h3-8H2,1-2H3
InChIKey descriptor DZXMARZBAUMWLK-UHFFFAOYAA

Status Information

Last modified 2008-10-14
Created 2008-07-09
Release status REL
Model PDB code 3DPD
Processing site PDBJ