data_GK1
# 
_chem_comp.id                                    GK1 
_chem_comp.name                                  4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H15 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                     2007-10-15 
_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                        361.417 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GK1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2ZAZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
GK1 O2   O2   O 0 1 N N N 49.368 37.882 27.020 -7.959 -0.764 0.519  O2   GK1 1  
GK1 C20  C20  C 0 1 N N N 50.102 36.891 27.067 -6.837 -1.176 0.311  C20  GK1 2  
GK1 C19  C19  C 0 1 Y N N 49.518 35.562 27.384 -5.709 -0.243 0.277  C19  GK1 3  
GK1 S    S    S 0 1 Y N N 50.233 33.997 26.991 -5.821 1.496  0.526  S    GK1 4  
GK1 C18  C18  C 0 1 Y N N 48.862 33.111 27.703 -4.131 1.651  0.308  C18  GK1 5  
GK1 N3   N3   N 0 1 Y N N 48.340 35.404 28.011 -4.464 -0.572 0.063  N3   GK1 6  
GK1 C17  C17  C 0 1 Y N N 47.957 34.083 28.183 -3.599 0.415  0.068  C17  GK1 7  
GK1 C13  C13  C 0 1 Y N N 46.775 33.732 28.836 -2.149 0.204  -0.165 C13  GK1 8  
GK1 C12  C12  C 0 1 Y N N 46.228 34.645 29.729 -1.673 -1.072 -0.404 C12  GK1 9  
GK1 C14  C14  C 0 1 Y N N 46.172 32.494 28.622 -1.276 1.302  -0.148 C14  GK1 10 
GK1 C15  C15  C 0 1 Y N N 44.995 32.199 29.320 0.057  1.132  -0.360 C15  GK1 11 
GK1 C16  C16  C 0 1 Y N N 44.443 33.118 30.225 0.570  -0.152 -0.599 C16  GK1 12 
GK1 C11  C11  C 0 1 Y N N 45.061 34.353 30.430 -0.301 -1.268 -0.624 C11  GK1 13 
GK1 N2   N2   N 0 1 Y N N 44.543 35.266 31.294 0.189  -2.493 -0.858 N2   GK1 14 
GK1 C10  C10  C 0 1 Y N N 43.420 34.999 31.988 1.469  -2.695 -1.066 C10  GK1 15 
GK1 C9   C9   C 0 1 Y N N 42.770 33.781 31.820 2.386  -1.654 -1.057 C9   GK1 16 
GK1 C8   C8   C 0 1 Y N N 43.277 32.824 30.939 1.952  -0.358 -0.822 C8   GK1 17 
GK1 N1   N1   N 0 1 N N N 42.656 31.621 30.741 2.844  0.704  -0.812 N1   GK1 18 
GK1 C7   C7   C 0 1 Y N N 41.542 31.213 31.423 4.077  0.575  -0.167 C7   GK1 19 
GK1 C2   C2   C 0 1 Y N N 40.265 31.590 30.983 5.018  1.594  -0.254 C2   GK1 20 
GK1 C1   C1   C 0 1 N N N 40.078 32.454 29.758 4.709  2.839  -1.046 C1   GK1 21 
GK1 C6   C6   C 0 1 Y N N 41.684 30.407 32.577 4.360  -0.568 0.568  C6   GK1 22 
GK1 C5   C5   C 0 1 Y N N 40.543 29.981 33.280 5.584  -0.692 1.207  C5   GK1 23 
GK1 O1   O1   O 0 1 N N N 40.660 29.212 34.409 5.865  -1.810 1.926  O1   GK1 24 
GK1 C4   C4   C 0 1 Y N N 39.270 30.363 32.824 6.522  0.327  1.111  C4   GK1 25 
GK1 C3   C3   C 0 1 Y N N 39.140 31.151 31.680 6.236  1.466  0.384  C3   GK1 26 
GK1 H20  H20  H 0 1 N N N 51.161 36.989 26.879 -6.669 -2.232 0.156  H20  GK1 27 
GK1 H18  H18  H 0 1 N N N 48.745 32.039 27.757 -3.575 2.576  0.354  H18  GK1 28 
GK1 H12  H12  H 0 1 N N N 46.716 35.596 29.882 -2.351 -1.912 -0.419 H12  GK1 29 
GK1 H14  H14  H 0 1 N N N 46.602 31.780 27.935 -1.665 2.292  0.035  H14  GK1 30 
GK1 H15  H15  H 0 1 N N N 44.505 31.250 29.160 0.720  1.984  -0.345 H15  GK1 31 
GK1 H10  H10  H 0 1 N N N 43.024 35.732 32.676 1.818  -3.701 -1.250 H10  GK1 32 
GK1 H9   H9   H 0 1 N N N 41.867 33.574 32.375 3.433  -1.852 -1.233 H9   GK1 33 
GK1 H1   H1   H 0 1 N N N 43.040 31.002 30.056 2.613  1.536  -1.254 H1   GK1 34 
GK1 H11  H11  H 0 1 N N N 40.033 33.511 30.058 4.239  3.576  -0.394 H11  GK1 35 
GK1 H12A H12A H 0 0 N N N 40.924 32.304 29.071 5.633  3.249  -1.452 H12A GK1 36 
GK1 H13  H13  H 0 1 N N N 39.141 32.176 29.253 4.031  2.591  -1.862 H13  GK1 37 
GK1 H6   H6   H 0 1 N N N 42.668 30.119 32.918 3.629  -1.359 0.642  H6   GK1 38 
GK1 H1A  H1A  H 0 1 N N N 40.687 28.294 34.166 6.285  -2.513 1.412  H1A  GK1 39 
GK1 H4   H4   H 0 1 N N N 38.389 30.045 33.361 7.476  0.230  1.609  H4   GK1 40 
GK1 H3   H3   H 0 1 N N N 38.156 31.424 31.330 6.966  2.259  0.315  H3   GK1 41 
# 
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 
GK1 S   C19  SING N N 1  
GK1 S   C18  SING N N 2  
GK1 O2  C20  DOUB N N 3  
GK1 C20 C19  SING Y N 4  
GK1 C19 N3   DOUB Y N 5  
GK1 C18 C17  DOUB Y N 6  
GK1 N3  C17  SING Y N 7  
GK1 C17 C13  SING N N 8  
GK1 C14 C13  DOUB Y N 9  
GK1 C14 C15  SING N N 10 
GK1 C13 C12  SING Y N 11 
GK1 C15 C16  DOUB Y N 12 
GK1 C12 C11  DOUB N N 13 
GK1 C1  C2   SING Y N 14 
GK1 C16 C11  SING Y N 15 
GK1 C16 C8   SING N N 16 
GK1 C11 N2   SING Y N 17 
GK1 N1  C8   SING N N 18 
GK1 N1  C7   SING Y N 19 
GK1 C8  C9   DOUB Y N 20 
GK1 C2  C7   DOUB Y N 21 
GK1 C2  C3   SING Y N 22 
GK1 N2  C10  DOUB N N 23 
GK1 C7  C6   SING Y N 24 
GK1 C3  C4   DOUB N N 25 
GK1 C9  C10  SING Y N 26 
GK1 C6  C5   DOUB N N 27 
GK1 C4  C5   SING N N 28 
GK1 C5  O1   SING N N 29 
GK1 C20 H20  SING Y N 30 
GK1 C18 H18  SING Y N 31 
GK1 C12 H12  SING Y N 32 
GK1 C14 H14  SING N N 33 
GK1 C15 H15  SING N N 34 
GK1 C10 H10  SING N N 35 
GK1 C9  H9   SING N N 36 
GK1 N1  H1   SING Y N 37 
GK1 C1  H11  SING N N 38 
GK1 C1  H12A SING N N 39 
GK1 C1  H13  SING N N 40 
GK1 C6  H6   SING Y N 41 
GK1 O1  H1A  SING N N 42 
GK1 C4  H4   SING Y N 43 
GK1 C3  H3   SING N N 44 
# 
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 
GK1 SMILES           ACDLabs              10.04 O=Cc4nc(c3ccc2c(nccc2Nc1cc(O)ccc1C)c3)cs4                                                                                            
GK1 InChI            InChI                1.02b InChI=1/C20H15N3O2S/c1-12-2-4-14(25)9-17(12)22-16-6-7-21-18-8-13(3-5-15(16)18)19-11-26-20(10-24)23-19/h2-11,25H,1H3,(H,21,22)/f/h22H 
GK1 InChIKey         InChI                1.02b VKQPTVJDZIILPG-QWOVJGMICS                                                                                                            
GK1 SMILES_CANONICAL CACTVS               3.341 Cc1ccc(O)cc1Nc2ccnc3cc(ccc23)c4csc(C=O)n4                                                                                            
GK1 SMILES           CACTVS               3.341 Cc1ccc(O)cc1Nc2ccnc3cc(ccc23)c4csc(C=O)n4                                                                                            
GK1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1Nc2ccnc3c2ccc(c3)c4csc(n4)C=O)O                                                                                            
GK1 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1Nc2ccnc3c2ccc(c3)c4csc(n4)C=O)O                                                                                            
# 
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 
GK1 "SYSTEMATIC NAME" ACDLabs              10.04 4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde  
GK1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[4-[(5-hydroxy-2-methyl-phenyl)amino]quinolin-7-yl]-1,3-thiazole-2-carbaldehyde 
# 
