data_6JJ
# 
_chem_comp.id                                    6JJ 
_chem_comp.name                                  "6-(2-phenoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H10 N4 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-04-14 
_chem_comp.pdbx_modified_date                    2016-07-15 
_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                        294.331 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6JJ 
_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        5J47 
_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 
6JJ C4  C1  C 0 1 Y N N -41.695 6.798  24.309 -3.131 -1.158 -1.202 C4  6JJ 1  
6JJ C5  C2  C 0 1 Y N N -42.172 5.495  24.327 -4.410 -1.681 -1.205 C5  6JJ 2  
6JJ C6  C3  C 0 1 Y N N -39.479 9.028  23.701 -1.100 0.971  0.005  C6  6JJ 3  
6JJ N1  N1  N 0 1 Y N N -40.284 13.146 25.885 2.647  -1.246 0.005  N1  6JJ 4  
6JJ C7  C4  C 0 1 Y N N -39.019 8.278  22.620 -2.223 1.783  0.006  C7  6JJ 5  
6JJ C8  C5  C 0 1 Y N N -38.511 8.926  21.505 -2.083 3.158  0.004  C8  6JJ 6  
6JJ N2  N2  N 0 1 Y N N -40.960 14.276 27.623 4.484  -2.396 0.003  N2  6JJ 7  
6JJ C9  C6  C 0 1 Y N N -38.463 10.301 21.460 -0.823 3.733  -0.001 C9  6JJ 8  
6JJ C10 C7  C 0 1 Y N N -38.920 11.054 22.531 0.304  2.937  -0.003 C10 6JJ 9  
6JJ C11 C8  C 0 1 Y N N -39.442 10.438 23.672 0.176  1.549  0.006  C11 6JJ 10 
6JJ C12 C9  C 0 1 Y N N -39.901 11.296 24.776 1.380  0.691  0.003  C12 6JJ 11 
6JJ N3  N3  N 0 1 Y N N -41.218 12.929 27.858 4.813  -1.152 -0.006 N3  6JJ 12 
6JJ C13 C10 C 0 1 Y N N -40.411 14.368 26.446 3.185  -2.515 0.009  C13 6JJ 13 
6JJ C14 C11 C 0 1 Y N N -40.803 12.284 26.795 3.730  -0.416 -0.004 C14 6JJ 14 
6JJ N   N4  N 0 1 Y N N -39.775 12.582 24.742 1.416  -0.606 0.012  N   6JJ 15 
6JJ S   S1  S 0 1 Y N N -40.668 10.647 26.209 3.071  1.224  -0.010 S   6JJ 16 
6JJ O   O1  O 0 1 N N N -39.934 8.373  24.848 -1.236 -0.380 0.008  O   6JJ 17 
6JJ C3  C12 C 0 1 Y N N -40.439 7.069  24.838 -2.494 -0.894 0.002  C3  6JJ 18 
6JJ C2  C13 C 0 1 Y N N -39.668 6.053  25.385 -3.143 -1.156 1.200  C2  6JJ 19 
6JJ C1  C14 C 0 1 Y N N -40.160 4.755  25.392 -4.422 -1.679 1.191  C1  6JJ 20 
6JJ C   C15 C 0 1 Y N N -41.406 4.476  24.864 -5.055 -1.940 -0.010 C   6JJ 21 
6JJ H1  H1  H 0 1 N N N -42.293 7.593  23.888 -2.627 -0.959 -2.136 H1  6JJ 22 
6JJ H2  H2  H 0 1 N N N -43.148 5.275  23.919 -4.907 -1.886 -2.142 H2  6JJ 23 
6JJ H3  H3  H 0 1 N N N -39.058 7.199  22.651 -3.208 1.342  0.009  H3  6JJ 24 
6JJ H4  H4  H 0 1 N N N -38.151 8.349  20.666 -2.960 3.788  0.004  H4  6JJ 25 
6JJ H5  H5  H 0 1 N N N -38.067 10.796 20.586 -0.723 4.808  -0.003 H5  6JJ 26 
6JJ H6  H6  H 0 1 N N N -38.872 12.132 22.483 1.285  3.390  -0.007 H6  6JJ 27 
6JJ H7  H7  H 0 1 N N N -40.100 15.293 25.983 2.631  -3.442 0.017  H7  6JJ 28 
6JJ H8  H8  H 0 1 N N N -38.695 6.270  25.801 -2.649 -0.952 2.138  H8  6JJ 29 
6JJ H9  H9  H 0 1 N N N -39.565 3.958  25.813 -4.927 -1.883 2.124  H9  6JJ 30 
6JJ H10 H10 H 0 1 N N N -41.781 3.463  24.871 -6.055 -2.349 -0.014 H10 6JJ 31 
# 
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 
6JJ C9  C8  DOUB Y N 1  
6JJ C9  C10 SING Y N 2  
6JJ C8  C7  SING Y N 3  
6JJ C10 C11 DOUB Y N 4  
6JJ C7  C6  DOUB Y N 5  
6JJ C11 C6  SING Y N 6  
6JJ C11 C12 SING N N 7  
6JJ C6  O   SING N N 8  
6JJ C4  C5  DOUB Y N 9  
6JJ C4  C3  SING Y N 10 
6JJ C5  C   SING Y N 11 
6JJ N   C12 DOUB Y N 12 
6JJ N   N1  SING Y N 13 
6JJ C12 S   SING Y N 14 
6JJ C3  O   SING N N 15 
6JJ C3  C2  DOUB Y N 16 
6JJ C   C1  DOUB Y N 17 
6JJ C2  C1  SING Y N 18 
6JJ N1  C13 SING Y N 19 
6JJ N1  C14 SING Y N 20 
6JJ S   C14 SING Y N 21 
6JJ C13 N2  DOUB Y N 22 
6JJ C14 N3  DOUB Y N 23 
6JJ N2  N3  SING Y N 24 
6JJ C4  H1  SING N N 25 
6JJ C5  H2  SING N N 26 
6JJ C7  H3  SING N N 27 
6JJ C8  H4  SING N N 28 
6JJ C9  H5  SING N N 29 
6JJ C10 H6  SING N N 30 
6JJ C13 H7  SING N N 31 
6JJ C2  H8  SING N N 32 
6JJ C1  H9  SING N N 33 
6JJ C   H10 SING N N 34 
# 
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 
6JJ SMILES           ACDLabs              12.01 "c1ccccc1Oc2ccccc2c4sc3n(cnn3)n4"                                                              
6JJ InChI            InChI                1.03  "InChI=1S/C15H10N4OS/c1-2-6-11(7-3-1)20-13-9-5-4-8-12(13)14-18-19-10-16-17-15(19)21-14/h1-10H" 
6JJ InChIKey         InChI                1.03  KCOSAQLZHSXLNP-UHFFFAOYSA-N                                                                    
6JJ SMILES_CANONICAL CACTVS               3.385 "O(c1ccccc1)c2ccccc2c3sc4nncn4n3"                                                              
6JJ SMILES           CACTVS               3.385 "O(c1ccccc1)c2ccccc2c3sc4nncn4n3"                                                              
6JJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)Oc2ccccc2c3nn4cnnc4s3"                                                              
6JJ SMILES           "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)Oc2ccccc2c3nn4cnnc4s3"                                                              
# 
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 
6JJ "SYSTEMATIC NAME" ACDLabs              12.01 "6-(2-phenoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole"  
6JJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "6-(2-phenoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6JJ "Create component" 2016-04-14 RCSB 
6JJ "Initial release"  2016-07-20 RCSB 
# 
