PDB Chemical Component EMD

Ideal Model

Chemical Description

Name 5-[1-(3,4-DIMETHOXY-BENZOYL)-1,2,3,4-TETRAHYDRO-QUINOLIN-6-YL]-6-METHYL-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-ONE
Formula C22 H23 N3 O4 S
Formal charge 0
Molecular weight 425.501 g/mol
Component type NON-POLYMER

Chemical features

Atom count 53
Chiral atom count 1
Chiral atoms C6
Bond count 56
Aromatic bond count 12

Chemical Identifiers

Systematic name (ACDLabs) (6R)-5-{1-[(3,4-dimethoxyphenyl)carbonyl]-1,2,3,4-tetrahydroquinolin-6-yl}-6-methyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-one
Systematic name (OpenEye OEToolkits) (6R)-5-[1-(3,4-dimethoxyphenyl)carbonyl-3,4-dihydro-2H-quinolin-6-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one

Chemical Descriptors

Stereo SMILES (CACTVS) COc1ccc(cc1OC)C(=O)N2CCCc3cc(ccc23)C4=NNC(=O)S[C@@H]4C
SMILES (CACTVS) COc1ccc(cc1OC)C(=O)N2CCCc3cc(ccc23)C4=NNC(=O)S[CH]4C
Stereo SMILES (OpenEye) C[C@@H]1C(=NNC(=O)S1)c2ccc3c(c2)CCCN3C(=O)c4ccc(c(c4)OC)OC
InChI descriptor InChI=1/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)/t13-/m1/s1/f/h24H
InChIKey descriptor IZLRMTJLQCLMKF-INVVONRMDB

Status Information

Last modified 2008-10-14
Created 2001-04-20
Release status REL
Model PDB code 1IH0
Processing site RCSB