data_5GB
# 
_chem_comp.id                                    5GB 
_chem_comp.name                                  "4-(3-methylphenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H14 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                        318.396 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5GB 
_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        5DVT 
_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 
5GB N1  N1  N 0 1 Y N N 3.817  -6.895  30.596 -1.044 0.190  0.071  N1  5GB 1  
5GB N3  N2  N 0 1 N N N 0.507  -2.702  29.113 4.884  1.997  0.000  N3  5GB 2  
5GB C4  C1  C 0 1 Y N N 6.494  -9.981  30.817 -5.104 0.326  0.175  C4  5GB 3  
5GB C5  C2  C 0 1 Y N N 2.527  -7.205  30.592 -0.349 1.315  0.041  C5  5GB 4  
5GB C6  C3  C 0 1 Y N N 1.673  -6.019  30.426 1.121  1.255  0.003  C6  5GB 5  
5GB C7  C4  C 0 1 Y N N 0.748  -3.888  29.678 3.566  1.583  -0.017 C7  5GB 6  
5GB C8  C5  C 0 1 Y N N 0.457  -5.679  30.961 1.880  0.119  -0.140 C8  5GB 7  
5GB C10 C6  C 0 1 Y N N -1.709 -6.428  31.911 1.791  -2.291 0.487  C10 5GB 8  
5GB C13 C7  C 0 1 Y N N -0.434 -7.779  33.953 -0.289 -2.723 -1.297 C13 5GB 9  
5GB C15 C8  C 0 1 Y N N 0.314  -7.126  32.992 0.251  -1.459 -1.173 C15 5GB 10 
5GB C17 C9  C 0 1 Y N N 2.029  -8.508  30.682 -0.989 2.571  0.044  C17 5GB 11 
5GB S   S1  S 0 1 Y N N 2.217  -4.762  29.335 2.220  2.626  0.124  S   5GB 12 
5GB N2  N3  N 0 1 Y N N -0.066 -4.474  30.523 3.183  0.351  -0.143 N2  5GB 13 
5GB C9  C10 C 0 1 Y N N -0.320 -6.440  31.962 1.297  -1.235 -0.278 C9  5GB 14 
5GB C12 C11 C 0 1 Y N N -1.816 -7.745  33.894 0.206  -3.767 -0.536 C12 5GB 15 
5GB C11 C12 C 0 1 Y N N -2.475 -7.065  32.878 1.243  -3.551 0.354  C11 5GB 16 
5GB C14 C13 C 0 1 N N N -3.979 -6.974  32.857 1.775  -4.693 1.180  C14 5GB 17 
5GB C16 C14 C 0 1 Y N N 2.916  -9.534  30.764 -2.347 2.639  0.079  C16 5GB 18 
5GB C   C15 C 0 1 Y N N 4.300  -9.264  30.760 -3.081 1.433  0.111  C   5GB 19 
5GB C1  C16 C 0 1 Y N N 4.721  -7.923  30.677 -2.379 0.203  0.106  C1  5GB 20 
5GB C2  C17 C 0 1 Y N N 6.106  -7.649  30.667 -3.116 -0.998 0.138  C2  5GB 21 
5GB C3  C18 C 0 1 Y N N 6.990  -8.682  30.732 -4.479 -0.919 0.172  C3  5GB 22 
5GB N   N4  N 0 1 Y N N 5.203  -10.294 30.833 -4.415 1.441  0.146  N   5GB 23 
5GB H1  H1  H 0 1 N N N 1.271  -2.455  28.517 5.597  1.346  -0.087 H1  5GB 24 
5GB H2  H2  H 0 1 N N N -0.333 -2.754  28.574 5.095  2.938  0.099  H2  5GB 25 
5GB H3  H3  H 0 1 N N N 7.208  -10.789 30.874 -6.182 0.373  0.203  H3  5GB 26 
5GB H4  H4  H 0 1 N N N -2.203 -5.912  31.101 2.604  -2.125 1.178  H4  5GB 27 
5GB H5  H5  H 0 1 N N N 0.060  -8.316  34.750 -1.099 -2.897 -1.989 H5  5GB 28 
5GB H6  H6  H 0 1 N N N 1.393  -7.148  33.041 -0.136 -0.645 -1.769 H6  5GB 29 
5GB H7  H7  H 0 1 N N N 0.965  -8.695  30.686 -0.402 3.477  0.020  H7  5GB 30 
5GB H8  H8  H 0 1 N N N -2.392 -8.256  34.651 -0.220 -4.754 -0.636 H8  5GB 31 
5GB H9  H9  H 0 1 N N N -4.390 -7.814  32.277 1.224  -4.751 2.119  H9  5GB 32 
5GB H10 H10 H 0 1 N N N -4.363 -7.017  33.887 1.654  -5.627 0.630  H10 5GB 33 
5GB H11 H11 H 0 1 N N N -4.282 -6.024  32.392 2.832  -4.529 1.389  H11 5GB 34 
5GB H12 H12 H 0 1 N N N 2.562  -10.552 30.832 -2.852 3.594  0.083  H12 5GB 35 
5GB H13 H13 H 0 1 N N N 6.460  -6.630  30.608 -2.616 -1.956 0.135  H13 5GB 36 
5GB H14 H14 H 0 1 N N N 8.054  -8.498  30.718 -5.072 -1.821 0.197  H14 5GB 37 
# 
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 
5GB N3  C7  SING N N 1  
5GB S   C7  SING Y N 2  
5GB S   C6  SING Y N 3  
5GB C7  N2  DOUB Y N 4  
5GB C6  C5  SING N N 5  
5GB C6  C8  DOUB Y N 6  
5GB N2  C8  SING Y N 7  
5GB C5  N1  DOUB Y N 8  
5GB C5  C17 SING Y N 9  
5GB N1  C1  SING Y N 10 
5GB C2  C1  DOUB Y N 11 
5GB C2  C3  SING Y N 12 
5GB C1  C   SING Y N 13 
5GB C17 C16 DOUB Y N 14 
5GB C3  C4  DOUB Y N 15 
5GB C   C16 SING Y N 16 
5GB C   N   DOUB Y N 17 
5GB C4  N   SING Y N 18 
5GB C8  C9  SING N N 19 
5GB C10 C9  DOUB Y N 20 
5GB C10 C11 SING Y N 21 
5GB C9  C15 SING Y N 22 
5GB C14 C11 SING N N 23 
5GB C11 C12 DOUB Y N 24 
5GB C15 C13 DOUB Y N 25 
5GB C12 C13 SING Y N 26 
5GB N3  H1  SING N N 27 
5GB N3  H2  SING N N 28 
5GB C4  H3  SING N N 29 
5GB C10 H4  SING N N 30 
5GB C13 H5  SING N N 31 
5GB C15 H6  SING N N 32 
5GB C17 H7  SING N N 33 
5GB C12 H8  SING N N 34 
5GB C14 H9  SING N N 35 
5GB C14 H10 SING N N 36 
5GB C14 H11 SING N N 37 
5GB C16 H12 SING N N 38 
5GB C2  H13 SING N N 39 
5GB C3  H14 SING N N 40 
# 
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 
5GB SMILES           ACDLabs              12.01 "n1c4c(ccc1c3c(c2cc(ccc2)C)nc(N)s3)nccc4"                                                                           
5GB InChI            InChI                1.03  "InChI=1S/C18H14N4S/c1-11-4-2-5-12(10-11)16-17(23-18(19)22-16)15-8-7-13-14(21-15)6-3-9-20-13/h2-10H,1H3,(H2,19,22)" 
5GB InChIKey         InChI                1.03  DKLCXLVLUXDLJI-UHFFFAOYSA-N                                                                                         
5GB SMILES_CANONICAL CACTVS               3.385 "Cc1cccc(c1)c2nc(N)sc2c3ccc4ncccc4n3"                                                                               
5GB SMILES           CACTVS               3.385 "Cc1cccc(c1)c2nc(N)sc2c3ccc4ncccc4n3"                                                                               
5GB SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cccc(c1)c2c(sc(n2)N)c3ccc4c(n3)cccn4"                                                                           
5GB SMILES           "OpenEye OEToolkits" 1.9.2 "Cc1cccc(c1)c2c(sc(n2)N)c3ccc4c(n3)cccn4"                                                                           
# 
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 
5GB "SYSTEMATIC NAME" ACDLabs              12.01 "4-(3-methylphenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine" 
5GB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(3-methylphenyl)-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 
5GB "Create component" 2015-09-22 RCSB 
5GB "Initial release"  2015-09-30 RCSB 
# 
