data_YJG
# 
_chem_comp.id                                    YJG 
_chem_comp.name                                  "2-(5-chloro-6-oxopyridazin-1(6H)-yl)-N-(4-methyl-3-{[2-(pyridin-2-yl)ethyl]sulfamoyl}phenyl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H20 Cl N5 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-03-10 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        461.922 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YJG 
_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        7M05 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
YJG C14  C1  C  0 1 N N N N N N 121.033 184.786 144.721 -7.008 -0.468 -0.185 C14  YJG 1  
YJG C28  C2  C  0 1 Y N N N N N 122.496 176.024 143.693 7.757  -3.001 -1.006 C28  YJG 2  
YJG C27  C3  C  0 1 Y N N N N N 122.799 175.844 142.349 7.449  -1.655 -0.890 C27  YJG 3  
YJG C16  C4  C  0 1 N N N N N N 120.445 183.580 144.101 -5.708 -0.648 -0.709 C16  YJG 4  
YJG C01  C5  C  0 1 N N N N N N 124.005 177.454 138.100 2.327  2.879  2.241  C01  YJG 5  
YJG C02  C6  C  0 1 Y N N N N N 123.142 178.076 139.154 1.370  1.945  1.546  C02  YJG 6  
YJG C03  C7  C  0 1 Y N N N N N 123.787 178.731 140.206 0.326  1.375  2.253  C03  YJG 7  
YJG C04  C8  C  0 1 Y N N N N N 123.082 179.343 141.237 -0.553 0.519  1.619  C04  YJG 8  
YJG C05  C9  C  0 1 Y N N N N N 121.694 179.318 141.249 -0.388 0.230  0.271  C05  YJG 9  
YJG C07  C10 C  0 1 N N N N N N 121.355 180.598 143.367 -2.576 -0.656 -0.019 C07  YJG 10 
YJG C09  C11 C  0 1 N N N N N N 120.238 181.116 144.254 -3.509 -1.669 -0.632 C09  YJG 11 
YJG C12  C12 C  0 1 N N N N N N 121.973 183.366 146.380 -6.376 -2.008 1.515  C12  YJG 12 
YJG C13  C13 C  0 1 N N N N N N 121.787 184.698 145.812 -7.341 -1.161 0.945  C13  YJG 13 
YJG C18  C14 C  0 1 Y N N N N N 121.033 178.668 140.203 0.661  0.804  -0.436 C18  YJG 14 
YJG C19  C15 C  0 1 Y N N N N N 121.745 178.054 139.167 1.534  1.664  0.202  C19  YJG 15 
YJG C23  C16 C  0 1 N N N N N N 121.047 174.945 139.364 4.604  0.396  -0.179 C23  YJG 16 
YJG C25  C17 C  0 1 N N N N N N 122.315 174.695 140.167 6.095  0.194  0.103  C25  YJG 17 
YJG C26  C18 C  0 1 Y N N N N N 122.047 174.931 141.623 6.438  -1.267 -0.031 C26  YJG 18 
YJG C29  C19 C  0 1 Y N N N N N 121.462 175.303 144.274 7.034  -3.911 -0.250 C29  YJG 19 
YJG C30  C20 C  0 1 Y N N N N N 120.764 174.422 143.471 6.041  -3.449 0.592  C30  YJG 20 
YJG N06  N1  N  0 1 N N N N N N 120.894 179.910 142.252 -1.276 -0.637 -0.375 N06  YJG 21 
YJG N10  N2  N  0 1 N N N N N N 120.715 182.387 144.758 -4.856 -1.484 -0.086 N10  YJG 22 
YJG N11  N3  N  0 1 N N N N N N 121.490 182.285 145.881 -5.195 -2.123 0.975  N11  YJG 23 
YJG N23  N4  N  0 1 N N N N N N 121.320 175.649 138.100 4.270  1.816  -0.049 N23  YJG 24 
YJG N31  N5  N  0 1 Y N N N N N 121.028 174.219 142.163 5.772  -2.160 0.673  N31  YJG 25 
YJG O08  O1  O  0 1 N N N N N N 122.521 180.807 143.667 -2.995 0.141  0.793  O08  YJG 26 
YJG O17  O2  O  0 1 N N N N N N 119.764 183.675 143.083 -5.361 -0.052 -1.717 O17  YJG 27 
YJG O21  O3  O  0 1 N N N N N N 121.322 177.739 136.614 2.783  1.883  -2.018 O21  YJG 28 
YJG O22  O4  O  0 1 N N N N N N 119.416 177.363 138.194 2.826  3.786  -0.398 O22  YJG 29 
YJG S20  S1  S  0 1 N N N N N N 120.823 177.252 137.881 2.861  2.397  -0.695 S20  YJG 30 
YJG CL1  CL1 CL 0 0 N N N N N N 120.730 186.303 143.975 -8.142 0.604  -0.946 CL1  YJG 31 
YJG H28  H1  H  0 1 N N N N N N 123.065 176.725 144.286 8.539  -3.334 -1.673 H28  YJG 32 
YJG H27  H2  H  0 1 N N N N N N 123.598 176.400 141.882 7.992  -0.918 -1.464 H27  YJG 33 
YJG H013 H3  H  0 0 N N N N N N 124.197 178.187 137.303 2.005  3.909  2.089  H013 YJG 34 
YJG H011 H4  H  0 0 N N N N N N 124.960 177.140 138.547 2.342  2.656  3.308  H011 YJG 35 
YJG H012 H5  H  0 0 N N N N N N 123.492 176.578 137.676 3.328  2.747  1.828  H012 YJG 36 
YJG H03  H6  H  0 1 N N N N N N 124.866 178.763 140.219 0.199  1.600  3.301  H03  YJG 37 
YJG H04  H7  H  0 1 N N N N N N 123.617 179.840 142.032 -1.367 0.074  2.171  H04  YJG 38 
YJG H091 H8  H  0 0 N N N N N N 119.315 181.253 143.672 -3.534 -1.534 -1.713 H091 YJG 39 
YJG H092 H9  H  0 0 N N N N N N 120.048 180.418 145.083 -3.158 -2.674 -0.399 H092 YJG 40 
YJG H12  H10 H  0 1 N N N N N N 122.558 183.283 147.284 -6.614 -2.567 2.408  H12  YJG 41 
YJG H2   H12 H  0 1 N N N N N N 122.241 185.571 146.257 -8.321 -1.061 1.388  H2   YJG 42 
YJG H18  H13 H  0 1 N N N N N N 119.953 178.639 140.194 0.792  0.581  -1.485 H18  YJG 43 
YJG H231 H14 H  0 0 N N N N N N 120.359 175.555 139.968 4.377  0.060  -1.191 H231 YJG 44 
YJG H232 H15 H  0 0 N N N N N N 120.575 173.978 139.136 4.018  -0.183 0.535  H232 YJG 45 
YJG H252 H16 H  0 0 N N N N N N 122.642 173.655 140.019 6.681  0.772  -0.612 H252 YJG 46 
YJG H251 H17 H  0 0 N N N N N N 123.105 175.380 139.825 6.321  0.530  1.115  H251 YJG 47 
YJG H29  H18 H  0 1 N N N N N N 121.212 175.426 145.317 7.244  -4.969 -0.319 H29  YJG 48 
YJG H30  H19 H  0 1 N N N N N N 119.957 173.861 143.918 5.473  -4.151 1.184  H30  YJG 49 
YJG H06  H20 H  0 1 N N N N N N 119.903 179.826 142.149 -0.956 -1.225 -1.077 H06  YJG 50 
YJG H23  H22 H  0 1 N N N N N N 120.886 175.114 137.375 4.874  2.416  0.416  H23  YJG 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 
YJG O21 S20  DOUB N N 1  
YJG S20 N23  SING N N 2  
YJG S20 O22  DOUB N N 3  
YJG S20 C19  SING N N 4  
YJG C01 C02  SING N N 5  
YJG N23 C23  SING N N 6  
YJG C02 C19  DOUB Y N 7  
YJG C02 C03  SING Y N 8  
YJG C19 C18  SING Y N 9  
YJG C23 C25  SING N N 10 
YJG C25 C26  SING N N 11 
YJG C18 C05  DOUB Y N 12 
YJG C03 C04  DOUB Y N 13 
YJG C04 C05  SING Y N 14 
YJG C05 N06  SING N N 15 
YJG C26 N31  DOUB Y N 16 
YJG C26 C27  SING Y N 17 
YJG N31 C30  SING Y N 18 
YJG N06 C07  SING N N 19 
YJG C27 C28  DOUB Y N 20 
YJG O17 C16  DOUB N N 21 
YJG C07 O08  DOUB N N 22 
YJG C07 C09  SING N N 23 
YJG C30 C29  DOUB Y N 24 
YJG C28 C29  SING Y N 25 
YJG CL1 C14  SING N N 26 
YJG C16 C14  SING N N 27 
YJG C16 N10  SING N N 28 
YJG C09 N10  SING N N 29 
YJG C14 C13  DOUB N N 30 
YJG N10 N11  SING N N 31 
YJG C13 C12  SING N N 32 
YJG N11 C12  DOUB N N 33 
YJG C28 H28  SING N N 34 
YJG C27 H27  SING N N 35 
YJG C01 H013 SING N N 36 
YJG C01 H011 SING N N 37 
YJG C01 H012 SING N N 38 
YJG C03 H03  SING N N 39 
YJG C04 H04  SING N N 40 
YJG C09 H091 SING N N 41 
YJG C09 H092 SING N N 42 
YJG C12 H12  SING N N 43 
YJG C13 H2   SING N N 44 
YJG C18 H18  SING N N 45 
YJG C23 H231 SING N N 46 
YJG C23 H232 SING N N 47 
YJG C25 H252 SING N N 48 
YJG C25 H251 SING N N 49 
YJG C29 H29  SING N N 50 
YJG C30 H30  SING N N 51 
YJG N06 H06  SING N N 52 
YJG N23 H23  SING N N 53 
# 
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 
YJG SMILES           ACDLabs              12.01 "O=C(CN1N=CC=C(Cl)C1=O)Nc1ccc(C)c(c1)S(=O)(=O)NCCc1ccccn1"                                                                                                      
YJG InChI            InChI                1.03  "InChI=1S/C20H20ClN5O4S/c1-14-5-6-16(25-19(27)13-26-20(28)17(21)8-10-23-26)12-18(14)31(29,30)24-11-7-15-4-2-3-9-22-15/h2-6,8-10,12,24H,7,11,13H2,1H3,(H,25,27)" 
YJG InChIKey         InChI                1.03  QSVMDCQPCZEUCR-UHFFFAOYSA-N                                                                                                                                     
YJG SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(NC(=O)CN2N=CC=C(Cl)C2=O)cc1[S](=O)(=O)NCCc3ccccn3"                                                                                                      
YJG SMILES           CACTVS               3.385 "Cc1ccc(NC(=O)CN2N=CC=C(Cl)C2=O)cc1[S](=O)(=O)NCCc3ccccn3"                                                                                                      
YJG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1S(=O)(=O)NCCc2ccccn2)NC(=O)CN3C(=O)C(=CC=N3)Cl"                                                                                                      
YJG SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1S(=O)(=O)NCCc2ccccn2)NC(=O)CN3C(=O)C(=CC=N3)Cl"                                                                                                      
# 
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 
YJG "SYSTEMATIC NAME" ACDLabs              12.01 "2-(5-chloro-6-oxopyridazin-1(6H)-yl)-N-(4-methyl-3-{[2-(pyridin-2-yl)ethyl]sulfamoyl}phenyl)acetamide"           
YJG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(5-chloranyl-6-oxidanylidene-pyridazin-1-yl)-~{N}-[4-methyl-3-(2-pyridin-2-ylethylsulfamoyl)phenyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YJG "Create component" 2021-03-10 RCSB 
YJG "Initial release"  2021-03-17 RCSB 
YJG "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            YJG 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C13 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
