data_5GA
# 
_chem_comp.id                                    5GA 
_chem_comp.name                                  "4-(3-chloro-4-fluorophenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H10 Cl F N4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-09-22 
_chem_comp.pdbx_modified_date                    2015-09-25 
_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                        356.805 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5GA 
_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        5DVU 
_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 
5GA N1  N1  N  0 1 Y N N 3.394  -6.828  30.860 -1.329 -0.216 0.074  N1  5GA 1  
5GA N3  N2  N  0 1 N N N 0.010  -2.631  29.511 1.882  5.082  -0.073 N3  5GA 2  
5GA C4  C1  C  0 1 Y N N 6.084  -9.906  31.014 -4.441 -2.821 0.275  C4  5GA 3  
5GA C5  C2  C  0 1 Y N N 2.107  -7.144  30.840 -1.562 1.087  0.060  C5  5GA 4  
5GA C6  C3  C  0 1 Y N N 1.616  -8.451  30.860 -2.875 1.596  0.114  C6  5GA 5  
5GA C7  C4  C  0 1 Y N N 2.507  -9.474  30.900 -3.931 0.742  0.181  C7  5GA 6  
5GA C8  C5  C  0 1 Y N N 1.245  -5.959  30.730 -0.428 2.021  -0.013 C8  5GA 7  
5GA C10 C6  C  0 1 Y N N -0.008 -5.692  31.224 0.889  1.682  -0.205 C10 5GA 8  
5GA C13 C7  C  0 1 Y N N -3.013 -7.311  32.768 2.876  -1.482 0.196  C13 5GA 9  
5GA C15 C8  C  0 1 Y N N -1.085 -8.006  34.021 1.118  -1.875 -1.395 C15 5GA 10 
5GA CL  CL1 CL 0 0 N N N -4.734 -7.316  32.549 4.248  -2.059 1.090  CL  5GA 11 
5GA C12 C9  C  0 1 Y N N -2.212 -6.593  31.903 2.450  -0.179 0.353  C12 5GA 12 
5GA C14 C10 C  0 1 Y N N -2.445 -8.008  33.814 2.214  -2.330 -0.679 C14 5GA 13 
5GA F   F1  F  0 1 N N N -3.250 -8.694  34.663 2.638  -3.603 -0.833 F   5GA 14 
5GA C16 C11 C  0 1 Y N N -0.278 -7.280  33.159 0.688  -0.572 -1.249 C16 5GA 15 
5GA C11 C12 C  0 1 Y N N -0.834 -6.558  32.097 1.351  0.285  -0.370 C11 5GA 16 
5GA N2  N3  N  0 1 Y N N -0.548 -4.482  30.830 1.706  2.722  -0.230 N2  5GA 17 
5GA C9  C13 C  0 1 Y N N 0.280  -3.825  30.052 1.175  3.895  -0.074 C9  5GA 18 
5GA S   S1  S  0 1 Y N N 1.794  -4.625  29.739 -0.518 3.775  0.123  S   5GA 19 
5GA C   C14 C  0 1 Y N N 3.885  -9.196  30.922 -3.673 -0.647 0.195  C   5GA 20 
5GA C1  C15 C  0 1 Y N N 4.308  -7.854  30.897 -2.331 -1.096 0.139  C1  5GA 21 
5GA C2  C16 C  0 1 Y N N 5.687  -7.572  30.921 -2.080 -2.483 0.154  C2  5GA 22 
5GA C3  C17 C  0 1 Y N N 6.576  -8.604  30.978 -3.147 -3.332 0.222  C3  5GA 23 
5GA N   N4  N  0 1 Y N N 4.795  -10.224 30.982 -4.672 -1.530 0.261  N   5GA 24 
5GA H1  H1  H  0 1 N N N 0.784  -2.336  28.951 2.845  5.073  -0.195 H1  5GA 25 
5GA H2  H2  H  0 1 N N N -0.807 -2.701  28.939 1.416  5.924  0.049  H2  5GA 26 
5GA H3  H3  H  0 1 N N N 6.800  -10.713 31.072 -5.276 -3.504 0.329  H3  5GA 27 
5GA H4  H4  H  0 1 N N N 0.553  -8.643  30.844 -3.042 2.663  0.102  H4  5GA 28 
5GA H5  H5  H  0 1 N N N 2.159  -10.496 30.915 -4.943 1.117  0.223  H5  5GA 29 
5GA H6  H6  H  0 1 N N N -0.653 -8.561  34.841 0.605  -2.539 -2.075 H6  5GA 30 
5GA H7  H7  H  0 1 N N N -2.654 -6.058  31.076 2.966  0.481  1.035  H7  5GA 31 
5GA H8  H8  H  0 1 N N N 0.792  -7.271  33.309 -0.161 -0.217 -1.814 H8  5GA 32 
5GA H9  H9  H  0 1 N N N 6.036  -6.550  30.895 -1.070 -2.863 0.112  H9  5GA 33 
5GA H10 H10 H  0 1 N N N 7.639  -8.416  30.995 -2.987 -4.400 0.236  H10 5GA 34 
# 
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 
5GA N3  C9  SING N N 1  
5GA S   C9  SING Y N 2  
5GA S   C8  SING Y N 3  
5GA C9  N2  DOUB Y N 4  
5GA C8  C5  SING N N 5  
5GA C8  C10 DOUB Y N 6  
5GA N2  C10 SING Y N 7  
5GA C5  N1  DOUB Y N 8  
5GA C5  C6  SING Y N 9  
5GA N1  C1  SING Y N 10 
5GA C6  C7  DOUB Y N 11 
5GA C1  C2  DOUB Y N 12 
5GA C1  C   SING Y N 13 
5GA C7  C   SING Y N 14 
5GA C2  C3  SING Y N 15 
5GA C   N   DOUB Y N 16 
5GA C3  C4  DOUB Y N 17 
5GA N   C4  SING Y N 18 
5GA C10 C11 SING N N 19 
5GA C12 C11 DOUB Y N 20 
5GA C12 C13 SING Y N 21 
5GA C11 C16 SING Y N 22 
5GA CL  C13 SING N N 23 
5GA C13 C14 DOUB Y N 24 
5GA C16 C15 DOUB Y N 25 
5GA C14 C15 SING Y N 26 
5GA C14 F   SING N N 27 
5GA N3  H1  SING N N 28 
5GA N3  H2  SING N N 29 
5GA C4  H3  SING N N 30 
5GA C6  H4  SING N N 31 
5GA C7  H5  SING N N 32 
5GA C15 H6  SING N N 33 
5GA C12 H7  SING N N 34 
5GA C16 H8  SING N N 35 
5GA C2  H9  SING N N 36 
5GA C3  H10 SING N N 37 
# 
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 
5GA SMILES           ACDLabs              12.01 "n1c4c(ccc1c3c(c2cc(c(cc2)F)Cl)nc(N)s3)nccc4"                                                                        
5GA InChI            InChI                1.03  "InChI=1S/C17H10ClFN4S/c18-10-8-9(3-4-11(10)19)15-16(24-17(20)23-15)14-6-5-12-13(22-14)2-1-7-21-12/h1-8H,(H2,20,23)" 
5GA InChIKey         InChI                1.03  QPTHMBUJLWRYEC-UHFFFAOYSA-N                                                                                          
5GA SMILES_CANONICAL CACTVS               3.385 "Nc1sc(c2ccc3ncccc3n2)c(n1)c4ccc(F)c(Cl)c4"                                                                          
5GA SMILES           CACTVS               3.385 "Nc1sc(c2ccc3ncccc3n2)c(n1)c4ccc(F)c(Cl)c4"                                                                          
5GA SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(ccc(n2)c3c(nc(s3)N)c4ccc(c(c4)Cl)F)nc1"                                                                      
5GA SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc2c(ccc(n2)c3c(nc(s3)N)c4ccc(c(c4)Cl)F)nc1"                                                                      
# 
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 
5GA "SYSTEMATIC NAME" ACDLabs              12.01 "4-(3-chloro-4-fluorophenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine"        
5GA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(3-chloranyl-4-fluoranyl-phenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5GA "Create component" 2015-09-22 RCSB 
5GA "Initial release"  2015-09-30 RCSB 
# 
