data_MSQ
# 
_chem_comp.id                                    MSQ 
_chem_comp.name                                  4-[3-METHYLSULFANYLANILINO]-6,7-DIMETHOXYQUINAZOLINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-12-07 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        327.401 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MSQ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1DI9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
MSQ N1   N1   N 0 1 Y N N 43.015 32.051 32.306 1.215  -0.586 -0.532 N1   MSQ 1  
MSQ C2   C2   C 0 1 Y N N 43.528 33.356 32.374 2.361  -0.696 0.119  C2   MSQ 2  
MSQ N3   N3   N 0 1 Y N N 44.616 33.761 31.582 2.458  -0.556 1.420  N3   MSQ 3  
MSQ C4   C4   C 0 1 Y N N 45.325 32.815 30.760 1.369  -0.290 2.159  C4   MSQ 4  
MSQ C5   C5   C 0 1 Y N N 44.805 31.354 30.658 0.118  -0.163 1.506  C5   MSQ 5  
MSQ C6   C6   C 0 1 Y N N 43.619 31.022 31.497 0.079  -0.325 0.101  C6   MSQ 6  
MSQ C7   C7   C 0 1 Y N N 46.588 33.182 30.088 1.439  -0.135 3.549  C7   MSQ 7  
MSQ C8   C8   C 0 1 Y N N 47.433 32.149 29.404 0.292  0.136  4.260  C8   MSQ 8  
MSQ C9   C9   C 0 1 Y N N 46.898 30.743 29.239 -0.943 0.254  3.608  C9   MSQ 9  
MSQ C10  C10  C 0 1 Y N N 45.566 30.373 29.829 -1.033 0.112  2.252  C10  MSQ 10 
MSQ N12  N12  N 0 1 N N N 43.087 29.709 31.530 -1.109 -0.214 -0.592 N12  MSQ 11 
MSQ C14  C14  C 0 1 Y N N 41.851 29.221 31.910 -1.111 -0.262 -1.989 C14  MSQ 12 
MSQ C15  C15  C 0 1 Y N N 40.615 29.709 31.262 -0.038 0.252  -2.702 C15  MSQ 13 
MSQ C16  C16  C 0 1 Y N N 39.300 29.401 31.837 -0.041 0.198  -4.090 C16  MSQ 14 
MSQ C17  C17  C 0 1 Y N N 39.180 28.420 32.928 -1.123 -0.360 -4.759 C17  MSQ 15 
MSQ C18  C18  C 0 1 Y N N 40.410 27.822 33.504 -2.192 -0.866 -4.046 C18  MSQ 16 
MSQ C19  C19  C 0 1 Y N N 41.755 28.232 33.007 -2.190 -0.819 -2.665 C19  MSQ 17 
MSQ S21  S21  S 0 1 N N N 37.878 30.209 31.229 1.321  0.844  -5.000 S21  MSQ 18 
MSQ C22  C22  C 0 1 N N N 38.380 31.936 30.908 0.757  0.509  -6.692 C22  MSQ 19 
MSQ O26  O26  O 0 1 N N N 48.770 32.389 28.947 0.357  0.286  5.609  O26  MSQ 20 
MSQ C27  C27  C 0 1 N N N 49.327 33.618 28.846 1.725  0.106  5.979  C27  MSQ 21 
MSQ O31  O31  O 0 1 N N N 47.752 29.833 28.547 -2.062 0.522  4.332  O31  MSQ 22 
MSQ C32  C32  C 0 1 N N N 47.332 28.532 28.093 -3.147 0.594  3.404  C32  MSQ 23 
MSQ H21  1H2  H 0 1 N N N 43.065 34.080 33.065 3.257  -0.909 -0.444 H21  MSQ 24 
MSQ H71  1H7  H 0 1 N N N 46.903 34.238 30.097 2.386  -0.228 4.059  H71  MSQ 25 
MSQ H101 1H10 H 0 0 N N N 45.142 29.370 29.651 -1.989 0.209  1.759  H101 MSQ 26 
MSQ H121 1H12 H 0 0 N N N 43.752 29.179 32.092 -1.943 -0.104 -0.109 H121 MSQ 27 
MSQ H151 1H15 H 0 0 N N N 40.674 30.309 30.338 0.801  0.686  -2.179 H151 MSQ 28 
MSQ H171 1H17 H 0 0 N N N 38.183 28.137 33.308 -1.128 -0.398 -5.839 H171 MSQ 29 
MSQ H181 1H18 H 0 0 N N N 40.324 27.069 34.305 -3.032 -1.301 -4.568 H181 MSQ 30 
MSQ H191 1H19 H 0 0 N N N 42.672 27.806 33.447 -3.027 -1.216 -2.110 H191 MSQ 31 
MSQ H221 1H22 H 0 0 N N N 37.471 32.452 30.519 1.508  0.858  -7.401 H221 MSQ 32 
MSQ H222 2H22 H 0 0 N N N 38.833 32.439 31.793 0.608  -0.563 -6.819 H222 MSQ 33 
MSQ H223 3H22 H 0 0 N N N 39.264 32.024 30.234 -0.182 1.030  -6.871 H223 MSQ 34 
MSQ H271 1H27 H 0 0 N N N 50.367 33.804 28.490 1.827  0.218  7.058  H271 MSQ 35 
MSQ H272 2H27 H 0 0 N N N 48.648 34.233 28.209 2.054  -0.889 5.684  H272 MSQ 36 
MSQ H273 3H27 H 0 0 N N N 49.230 34.103 29.845 2.338  0.854  5.476  H273 MSQ 37 
MSQ H321 1H32 H 0 0 N N N 47.999 27.821 27.552 -4.071 0.809  3.941  H321 MSQ 38 
MSQ H322 2H32 H 0 0 N N N 46.922 27.991 28.977 -2.954 1.387  2.681  H322 MSQ 39 
MSQ H323 3H32 H 0 0 N N N 46.426 28.680 27.459 -3.242 -0.357 2.882  H323 MSQ 40 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
MSQ N1  C2   DOUB Y N 1  
MSQ N1  C6   SING Y N 2  
MSQ C2  N3   SING Y N 3  
MSQ C2  H21  SING N N 4  
MSQ N3  C4   DOUB Y N 5  
MSQ C4  C5   SING Y N 6  
MSQ C4  C7   SING Y N 7  
MSQ C5  C6   DOUB Y N 8  
MSQ C5  C10  SING Y N 9  
MSQ C6  N12  SING N N 10 
MSQ C7  C8   DOUB Y N 11 
MSQ C7  H71  SING N N 12 
MSQ C8  C9   SING Y N 13 
MSQ C8  O26  SING N N 14 
MSQ C9  C10  DOUB Y N 15 
MSQ C9  O31  SING N N 16 
MSQ C10 H101 SING N N 17 
MSQ N12 C14  SING N N 18 
MSQ N12 H121 SING N N 19 
MSQ C14 C15  DOUB Y N 20 
MSQ C14 C19  SING Y N 21 
MSQ C15 C16  SING Y N 22 
MSQ C15 H151 SING N N 23 
MSQ C16 C17  DOUB Y N 24 
MSQ C16 S21  SING N N 25 
MSQ C17 C18  SING Y N 26 
MSQ C17 H171 SING N N 27 
MSQ C18 C19  DOUB Y N 28 
MSQ C18 H181 SING N N 29 
MSQ C19 H191 SING N N 30 
MSQ S21 C22  SING N N 31 
MSQ C22 H221 SING N N 32 
MSQ C22 H222 SING N N 33 
MSQ C22 H223 SING N N 34 
MSQ O26 C27  SING N N 35 
MSQ C27 H271 SING N N 36 
MSQ C27 H272 SING N N 37 
MSQ C27 H273 SING N N 38 
MSQ O31 C32  SING N N 39 
MSQ C32 H321 SING N N 40 
MSQ C32 H322 SING N N 41 
MSQ C32 H323 SING N N 42 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
MSQ SMILES           ACDLabs              10.04 n2c1c(cc(OC)c(OC)c1)c(nc2)Nc3cccc(SC)c3                                                                                    
MSQ InChI            InChI                1.02b InChI=1/C17H17N3O2S/c1-21-15-8-13-14(9-16(15)22-2)18-10-19-17(13)20-11-5-4-6-12(7-11)23-3/h4-10H,1-3H3,(H,18,19,20)/f/h20H 
MSQ InChIKey         InChI                1.02b FUSDVOSGGMBSMK-UYBDAZJACH                                                                                                  
MSQ SMILES_CANONICAL CACTVS               3.341 COc1cc2ncnc(Nc3cccc(SC)c3)c2cc1OC                                                                                          
MSQ SMILES           CACTVS               3.341 COc1cc2ncnc(Nc3cccc(SC)c3)c2cc1OC                                                                                          
MSQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc2c(cc1OC)ncnc2Nc3cccc(c3)SC                                                                                          
MSQ SMILES           "OpenEye OEToolkits" 1.5.0 COc1cc2c(cc1OC)ncnc2Nc3cccc(c3)SC                                                                                          
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
MSQ "SYSTEMATIC NAME" ACDLabs              10.04 6,7-dimethoxy-N-[3-(methylsulfanyl)phenyl]quinazolin-4-amine 
MSQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6,7-dimethoxy-N-(3-methylsulfanylphenyl)quinazolin-4-amine   
# 
