data_6GW
# 
_chem_comp.id                                    6GW 
_chem_comp.name                                  "2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(thiophen-2-yl)methyl]benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H20 N4 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-04-07 
_chem_comp.pdbx_modified_date                    2017-12-01 
_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                        436.484 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6GW 
_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        5J86 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
6GW C1  C1  C 0 1 Y N N -33.316 -7.523  24.727 -1.856 -2.212 0.965  C1  6GW 1  
6GW C2  C2  C 0 1 Y N N -32.782 -12.365 23.014 0.602  2.648  -0.444 C2  6GW 2  
6GW C3  C3  C 0 1 Y N N -31.512 -12.045 23.522 -0.497 3.444  -0.171 C3  6GW 3  
6GW C7  C4  C 0 1 Y N N -33.943 -11.934 23.686 0.480  1.249  -0.424 C7  6GW 4  
6GW C8  C5  C 0 1 N N N -32.503 -10.053 26.617 -3.159 0.851  0.457  C8  6GW 5  
6GW C14 C6  C 0 1 N N N -32.881 -8.356  27.979 -4.744 -0.666 0.737  C14 6GW 6  
6GW C16 C7  C 0 1 Y N N -33.971 -8.179  25.779 -2.568 -1.513 0.001  C16 6GW 7  
6GW C19 C8  C 0 1 Y N N -35.439 -6.892  23.763 -0.816 -3.518 -0.751 C19 6GW 8  
6GW C20 C9  C 0 1 N N N -36.147 -8.851  26.916 -3.170 -1.065 -2.393 C20 6GW 9  
6GW C21 C10 C 0 1 N N N -35.329 -12.314 23.323 1.650  0.401  -0.714 C21 6GW 10 
6GW C24 C11 C 0 1 N N N -37.219 -13.910 23.524 3.080  -1.506 -0.209 C24 6GW 11 
6GW C27 C12 C 0 1 N N N -34.918 -14.534 24.334 1.288  -0.733 1.412  C27 6GW 12 
6GW C30 C13 C 0 1 Y N N -39.090 -15.111 26.535 6.131  -0.580 1.736  C30 6GW 13 
6GW C31 C14 C 0 1 Y N N -38.512 -15.211 25.278 4.915  -1.197 1.496  C31 6GW 14 
6GW C4  C15 C 0 1 Y N N -31.415 -11.317 24.711 -1.721 2.865  0.122  C4  6GW 15 
6GW C5  C16 C 0 1 Y N N -32.572 -10.912 25.406 -1.851 1.467  0.144  C5  6GW 16 
6GW C6  C17 C 0 1 Y N N -33.823 -11.236 24.890 -0.751 0.663  -0.129 C6  6GW 17 
6GW N9  N1  N 0 1 N N N -31.817 -10.285 27.708 -4.228 1.489  0.845  N9  6GW 18 
6GW N10 N2  N 0 1 N N N -33.172 -8.838  26.756 -3.455 -0.497 0.381  N10 6GW 19 
6GW O11 O1  O 0 1 N N N -30.202 -11.024 25.231 -2.794 3.649  0.389  O11 6GW 20 
6GW O12 O2  O 0 1 N N N -32.897 -13.035 21.849 1.797  3.219  -0.736 O12 6GW 21 
6GW N13 N3  N 0 1 N N N -32.055 -9.230  28.586 -5.251 0.549  1.030  N13 6GW 22 
6GW O15 O3  O 0 1 N N N -33.301 -7.314  28.445 -5.344 -1.726 0.784  O15 6GW 23 
6GW C17 C18 C 0 1 Y N N -35.379 -8.176  25.812 -2.399 -1.822 -1.343 C17 6GW 24 
6GW C18 C19 C 0 1 Y N N -36.109 -7.541  24.799 -1.524 -2.823 -1.715 C18 6GW 25 
6GW N22 N4  N 0 1 N N N -35.802 -13.539 23.702 1.996  -0.584 0.138  N22 6GW 26 
6GW O23 O4  O 0 1 N N N -36.062 -11.487 22.819 2.304  0.591  -1.722 O23 6GW 27 
6GW C25 C20 C 0 1 Y N N -37.935 -14.085 24.841 4.390  -0.954 0.294  C25 6GW 28 
6GW C26 C21 C 0 1 Y N N -34.043 -6.889  23.722 -0.977 -3.209 0.587  C26 6GW 29 
6GW S28 S1  S 0 1 Y N N -38.114 -12.817 26.043 5.459  0.107  -0.614 S28 6GW 30 
6GW C29 C22 C 0 1 Y N N -38.997 -13.903 27.113 6.593  0.163  0.730  C29 6GW 31 
6GW H1  H1  H 0 1 N N N -32.237 -7.509  24.696 -1.985 -1.974 2.011  H1  6GW 32 
6GW H2  H2  H 0 1 N N N -30.620 -12.358 22.999 -0.401 4.519  -0.187 H2  6GW 33 
6GW H3  H3  H 0 1 N N N -36.001 -6.390  22.990 -0.132 -4.301 -1.045 H3  6GW 34 
6GW H4  H4  H 0 1 N N N -36.346 -9.897  26.638 -2.595 -0.194 -2.709 H4  6GW 35 
6GW H5  H5  H 0 1 N N N -35.556 -8.824  27.843 -3.348 -1.713 -3.251 H5  6GW 36 
6GW H6  H6  H 0 1 N N N -37.100 -8.325  27.074 -4.124 -0.739 -1.980 H6  6GW 37 
6GW H7  H7  H 0 1 N N N -37.723 -13.118 22.950 2.894  -2.476 0.251  H7  6GW 38 
6GW H8  H8  H 0 1 N N N -37.269 -14.856 22.965 3.127  -1.620 -1.292 H8  6GW 39 
6GW H9  H9  H 0 1 N N N -35.492 -15.445 24.559 0.458  -1.429 1.288  H9  6GW 40 
6GW H10 H10 H 0 1 N N N -34.094 -14.780 23.648 1.974  -1.117 2.167  H10 6GW 41 
6GW H11 H11 H 0 1 N N N -34.508 -14.120 25.267 0.905  0.237  1.730  H11 6GW 42 
6GW H12 H12 H 0 1 N N N -39.580 -15.946 27.014 6.663  -0.689 2.670  H12 6GW 43 
6GW H13 H13 H 0 1 N N N -38.526 -16.123 24.699 4.429  -1.827 2.226  H13 6GW 44 
6GW H14 H14 H 0 1 N N N -34.713 -10.944 25.428 -0.849 -0.412 -0.113 H14 6GW 45 
6GW H15 H15 H 0 1 N N N -30.312 -10.529 26.034 -3.314 3.883  -0.392 H15 6GW 46 
6GW H16 H16 H 0 1 N N N -33.816 -13.170 21.650 2.355  3.382  0.038  H16 6GW 47 
6GW H17 H17 H 0 1 N N N -31.678 -9.137  29.508 -6.158 0.738  1.317  H17 6GW 48 
6GW H18 H18 H 0 1 N N N -37.189 -7.554  24.821 -1.395 -3.066 -2.759 H18 6GW 49 
6GW H19 H19 H 0 1 N N N -33.527 -6.395  22.912 -0.423 -3.753 1.337  H19 6GW 50 
6GW H20 H20 H 0 1 N N N -39.399 -13.639 28.080 7.519  0.718  0.739  H20 6GW 51 
# 
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 
6GW O12 C2  SING N N 1  
6GW O23 C21 DOUB N N 2  
6GW C2  C3  DOUB Y N 3  
6GW C2  C7  SING Y N 4  
6GW C21 C7  SING N N 5  
6GW C21 N22 SING N N 6  
6GW C3  C4  SING Y N 7  
6GW C24 N22 SING N N 8  
6GW C24 C25 SING N N 9  
6GW C7  C6  DOUB Y N 10 
6GW N22 C27 SING N N 11 
6GW C26 C19 DOUB Y N 12 
6GW C26 C1  SING Y N 13 
6GW C19 C18 SING Y N 14 
6GW C4  O11 SING N N 15 
6GW C4  C5  DOUB Y N 16 
6GW C1  C16 DOUB Y N 17 
6GW C18 C17 DOUB Y N 18 
6GW C25 C31 DOUB Y N 19 
6GW C25 S28 SING Y N 20 
6GW C6  C5  SING Y N 21 
6GW C31 C30 SING Y N 22 
6GW C5  C8  SING N N 23 
6GW C16 C17 SING Y N 24 
6GW C16 N10 SING N N 25 
6GW C17 C20 SING N N 26 
6GW S28 C29 SING Y N 27 
6GW C30 C29 DOUB Y N 28 
6GW C8  N10 SING N N 29 
6GW C8  N9  DOUB N N 30 
6GW N10 C14 SING N N 31 
6GW N9  N13 SING N N 32 
6GW C14 O15 DOUB N N 33 
6GW C14 N13 SING N N 34 
6GW C1  H1  SING N N 35 
6GW C3  H2  SING N N 36 
6GW C19 H3  SING N N 37 
6GW C20 H4  SING N N 38 
6GW C20 H5  SING N N 39 
6GW C20 H6  SING N N 40 
6GW C24 H7  SING N N 41 
6GW C24 H8  SING N N 42 
6GW C27 H9  SING N N 43 
6GW C27 H10 SING N N 44 
6GW C27 H11 SING N N 45 
6GW C30 H12 SING N N 46 
6GW C31 H13 SING N N 47 
6GW C6  H14 SING N N 48 
6GW O11 H15 SING N N 49 
6GW O12 H16 SING N N 50 
6GW N13 H17 SING N N 51 
6GW C18 H18 SING N N 52 
6GW C26 H19 SING N N 53 
6GW C29 H20 SING N N 54 
# 
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 
6GW SMILES           ACDLabs              12.01 "c1c(c(C)ccc1)N2C(=NNC2=O)c3c(cc(c(c3)C(N(Cc4cccs4)C)=O)O)O"                                                                                              
6GW InChI            InChI                1.03  "InChI=1S/C22H20N4O4S/c1-13-6-3-4-8-17(13)26-20(23-24-22(26)30)15-10-16(19(28)11-18(15)27)21(29)25(2)12-14-7-5-9-31-14/h3-11,27-28H,12H2,1-2H3,(H,24,30)" 
6GW InChIKey         InChI                1.03  VAHNSEIURMSJCK-UHFFFAOYSA-N                                                                                                                               
6GW SMILES_CANONICAL CACTVS               3.385 "CN(Cc1sccc1)C(=O)c2cc(c(O)cc2O)C3=NNC(=O)N3c4ccccc4C"                                                                                                    
6GW SMILES           CACTVS               3.385 "CN(Cc1sccc1)C(=O)c2cc(c(O)cc2O)C3=NNC(=O)N3c4ccccc4C"                                                                                                    
6GW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1ccccc1N2C(=NNC2=O)c3cc(c(cc3O)O)C(=O)N(C)Cc4cccs4"                                                                                                    
6GW SMILES           "OpenEye OEToolkits" 2.0.4 "Cc1ccccc1N2C(=NNC2=O)c3cc(c(cc3O)O)C(=O)N(C)Cc4cccs4"                                                                                                    
# 
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 
6GW "SYSTEMATIC NAME" ACDLabs              12.01 "2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(thiophen-2-yl)methyl]benzamide"          
6GW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-methyl-5-[4-(2-methylphenyl)-5-oxidanylidene-1~{H}-1,2,4-triazol-3-yl]-2,4-bis(oxidanyl)-~{N}-(thiophen-2-ylmethyl)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6GW "Create component" 2016-04-07 EBI  
6GW "Initial release"  2017-12-06 RCSB 
# 
