data_RNK
# 
_chem_comp.id                                    RNK 
_chem_comp.name                                  "4-chloranyl-2-methyl-5-[(3-methylthiophen-2-yl)methylamino]pyridazin-3-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H12 Cl N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-12-06 
_chem_comp.pdbx_modified_date                    2017-12-15 
_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                        269.750 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RNK 
_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        5MKZ 
_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 
RNK C17 C1  C  0 1 N N N 25.375 50.845 -0.846 1.035  0.338  -0.063 C17  RNK 1  
RNK C22 C2  C  0 1 N N N 24.925 47.479 1.625  5.125  1.309  -0.100 C22  RNK 2  
RNK C26 C3  C  0 1 N N N 23.936 49.029 0.002  3.337  -0.339 -0.002 C26  RNK 3  
RNK C28 C4  C  0 1 N N N 24.158 50.192 -0.792 1.975  -0.673 0.011  C28  RNK 4  
RNK C01 C5  C  0 1 N N N 29.817 51.117 -1.469 -2.880 0.612  2.395  C01  RNK 5  
RNK C05 C6  C  0 1 Y N N 28.916 50.684 -2.592 -3.402 0.295  1.018  C05  RNK 6  
RNK C06 C7  C  0 1 Y N N 29.274 49.678 -3.538 -4.656 -0.252 0.804  C06  RNK 7  
RNK C08 C8  C  0 1 Y N N 28.321 49.461 -4.473 -4.964 -0.470 -0.475 C08  RNK 8  
RNK S10 S1  S  0 1 Y N N 26.959 50.477 -4.235 -3.622 0.030  -1.498 S10  RNK 9  
RNK C11 C9  C  0 1 Y N N 27.678 51.212 -2.841 -2.694 0.526  -0.089 C11  RNK 10 
RNK C12 C10 C  0 1 N N N 26.944 52.304 -2.079 -1.307 1.115  -0.125 C12  RNK 11 
RNK N15 N1  N  0 1 N N N 25.628 51.909 -1.630 -0.317 0.038  -0.047 N15  RNK 12 
RNK C18 C11 C  0 1 N N N 26.376 50.316 0.036  1.465  1.679  -0.150 C18  RNK 13 
RNK N20 N2  N  0 1 N N N 26.221 49.288 0.794  2.737  1.964  -0.160 N20  RNK 14 
RNK N21 N3  N  0 1 N N N 25.015 48.655 0.770  3.703  0.956  -0.086 N21  RNK 15 
RNK O27 O1  O  0 1 N N N 22.882 48.400 0.029  4.186  -1.215 0.062  O27  RNK 16 
RNK CL2 CL1 CL 0 0 N N N 22.870 50.694 -1.801 1.477  -2.333 0.119  CL29 RNK 17 
RNK H1  H1  H  0 1 N N N 25.884 47.327 2.142  5.485  1.328  -1.128 H1   RNK 18 
RNK H2  H2  H  0 1 N N N 24.127 47.626 2.368  5.259  2.292  0.351  H2   RNK 19 
RNK H3  H3  H  0 1 N N N 24.695 46.596 1.011  5.688  0.569  0.469  H3   RNK 20 
RNK H4  H4  H  0 1 N N N 30.459 51.942 -1.811 -2.353 -0.256 2.792  H4   RNK 21 
RNK H5  H5  H  0 1 N N N 29.206 51.456 -0.619 -2.196 1.458  2.339  H5   RNK 22 
RNK H6  H6  H  0 1 N N N 30.444 50.270 -1.155 -3.714 0.862  3.052  H6   RNK 23 
RNK H7  H7  H  0 1 N N N 30.212 49.143 -3.510 -5.333 -0.485 1.612  H7   RNK 24 
RNK H8  H8  H  0 1 N N N 28.407 48.738 -5.271 -5.892 -0.892 -0.829 H8   RNK 25 
RNK H9  H9  H  0 1 N N N 27.544 52.578 -1.199 -1.171 1.667  -1.056 H9   RNK 26 
RNK H10 H10 H  0 1 N N N 26.839 53.178 -2.738 -1.177 1.791  0.720  H10  RNK 27 
RNK H11 H11 H  0 1 N N N 25.265 52.699 -1.136 -0.608 -0.885 0.017  H11  RNK 28 
RNK H12 H12 H  0 1 N N N 27.331 50.819 0.066  0.737  2.474  -0.208 H12  RNK 29 
# 
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 
RNK C08 S10 SING Y N 1  
RNK C08 C06 DOUB Y N 2  
RNK S10 C11 SING Y N 3  
RNK C06 C05 SING Y N 4  
RNK C11 C05 DOUB Y N 5  
RNK C11 C12 SING N N 6  
RNK C05 C01 SING N N 7  
RNK C12 N15 SING N N 8  
RNK CL2 C28 SING N N 9  
RNK N15 C17 SING N N 10 
RNK C17 C28 DOUB N N 11 
RNK C17 C18 SING N N 12 
RNK C28 C26 SING N N 13 
RNK C26 O27 DOUB N N 14 
RNK C26 N21 SING N N 15 
RNK C18 N20 DOUB N N 16 
RNK N21 N20 SING N N 17 
RNK N21 C22 SING N N 18 
RNK C22 H1  SING N N 19 
RNK C22 H2  SING N N 20 
RNK C22 H3  SING N N 21 
RNK C01 H4  SING N N 22 
RNK C01 H5  SING N N 23 
RNK C01 H6  SING N N 24 
RNK C06 H7  SING N N 25 
RNK C08 H8  SING N N 26 
RNK C12 H9  SING N N 27 
RNK C12 H10 SING N N 28 
RNK N15 H11 SING N N 29 
RNK C18 H12 SING N N 30 
# 
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 
RNK InChI            InChI                1.03  "InChI=1S/C11H12ClN3OS/c1-7-3-4-17-9(7)6-13-8-5-14-15(2)11(16)10(8)12/h3-5,13H,6H2,1-2H3" 
RNK InChIKey         InChI                1.03  UTXFLBKLCRBXBW-UHFFFAOYSA-N                                                               
RNK SMILES_CANONICAL CACTVS               3.385 "CN1N=CC(=C(Cl)C1=O)NCc2sccc2C"                                                           
RNK SMILES           CACTVS               3.385 "CN1N=CC(=C(Cl)C1=O)NCc2sccc2C"                                                           
RNK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccsc1CNC2=C(C(=O)N(N=C2)C)Cl"                                                         
RNK SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1ccsc1CNC2=C(C(=O)N(N=C2)C)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 
RNK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-chloranyl-2-methyl-5-[(3-methylthiophen-2-yl)methylamino]pyridazin-3-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
RNK "Create component" 2016-12-06 EBI  
RNK "Initial release"  2017-12-20 RCSB 
# 
