data_JT9
# 
_chem_comp.id                                    JT9 
_chem_comp.name                                  "3-{2-[(4S)-6,8-dichloro-5-methyl[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl}quinoxalin-2(1H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H13 Cl2 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-01 
_chem_comp.pdbx_modified_date                    2022-10-07 
_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                        374.224 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JT9 
_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        5SIU 
_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 
JT9 C10  C1  C  0 1 Y N N 32.120 -48.416 -8.595  -4.847 -0.052 -0.710 C10  JT9 1  
JT9 C11  C2  C  0 1 Y N N 31.560 -49.662 -8.244  -5.701 -0.126 0.407  C11  JT9 2  
JT9 C13  C3  C  0 1 Y N N 33.015 -47.802 -7.717  -5.403 0.018  -1.997 C13  JT9 3  
JT9 C15  C4  C  0 1 Y N N 31.889 -50.281 -7.047  -7.080 -0.123 0.222  C15  JT9 4  
JT9 C16  C5  C  0 1 N N N 30.969 -48.406 -10.588 -2.974 -0.123 0.634  C16  JT9 5  
JT9 C17  C6  C  0 1 Y N N 33.328 -48.416 -6.513  -6.758 0.014  -2.155 C17  JT9 6  
JT9 C18  C7  C  0 1 N N N 30.325 -49.703 -10.294 -3.825 -0.202 1.826  C18  JT9 7  
JT9 C19  C8  C  0 1 Y N N 32.770 -49.639 -6.180  -7.600 -0.048 -1.052 C19  JT9 8  
JT9 C20  C9  C  0 1 N N N 30.599 -47.773 -11.892 -1.474 -0.123 0.781  C20  JT9 9  
JT9 C22  C10 C  0 1 N N N 30.004 -46.387 -11.692 -0.826 -0.032 -0.602 C22  JT9 10 
JT9 C23  C11 C  0 1 N N N 31.241 -44.093 -16.391 3.982  -2.825 -0.308 C23  JT9 11 
JT9 C1   C12 C  0 1 Y N N 27.434 -43.886 -16.386 5.080  0.769  0.027  C1   JT9 12 
JT9 C2   C13 C  0 1 Y N N 28.768 -43.794 -16.774 5.101  -0.632 -0.061 C2   JT9 13 
JT9 C3   C14 C  0 1 Y N N 29.806 -44.231 -16.018 3.947  -1.321 -0.217 C3   JT9 14 
JT9 C4   C15 C  0 1 Y N N 27.179 -44.472 -15.222 3.891  1.431  -0.048 C4   JT9 15 
JT9 C5   C16 C  0 1 Y N N 28.214 -44.983 -14.395 2.703  0.694  -0.211 C5   JT9 16 
JT9 N6   N1  N  0 1 Y N N 29.497 -44.776 -14.786 2.756  -0.669 -0.292 N6   JT9 17 
JT9 N7   N2  N  0 1 Y N N 30.386 -45.289 -13.882 1.433  -1.103 -0.449 N7   JT9 18 
JT9 C8   C17 C  0 1 Y N N 29.566 -45.757 -12.971 0.673  -0.032 -0.455 C8   JT9 19 
JT9 N9   N3  N  0 1 Y N N 28.233 -45.578 -13.222 1.426  1.048  -0.313 N9   JT9 20 
JT9 N12  N4  N  0 1 N N N 31.823 -47.800 -9.802  -3.510 -0.053 -0.551 N12  JT9 21 
JT9 N14  N5  N  0 1 N N N 30.672 -50.241 -9.121  -5.168 -0.201 1.679  N14  JT9 22 
JT9 O21  O1  O  0 1 N N N 29.549 -50.269 -11.054 -3.327 -0.269 2.935  O21  JT9 23 
JT9 CL24 CL1 CL 0 0 N N N 29.054 -43.083 -18.316 6.611  -1.482 0.033  CL24 JT9 24 
JT9 CL25 CL2 CL 0 0 N N N 25.553 -44.734 -14.710 3.842  3.162  0.059  CL25 JT9 25 
JT9 H27  H1  H  0 1 N N N 33.462 -46.853 -7.974  -4.759 0.076  -2.861 H27  JT9 26 
JT9 H29  H2  H  0 1 N N N 31.470 -51.243 -6.792  -7.741 -0.180 1.074  H29  JT9 27 
JT9 H30  H3  H  0 1 N N N 34.013 -47.936 -5.829  -7.180 0.067  -3.147 H30  JT9 28 
JT9 H31  H4  H  0 1 N N N 33.021 -50.101 -5.236  -8.671 -0.046 -1.194 H31  JT9 29 
JT9 H32  H5  H  0 1 N N N 31.501 -47.688 -12.516 -1.168 0.733  1.382  H32  JT9 30 
JT9 H33  H6  H  0 1 N N N 29.860 -48.409 -12.401 -1.157 -1.043 1.271  H33  JT9 31 
JT9 H34  H7  H  0 1 N N N 30.763 -45.743 -11.224 -1.133 -0.888 -1.204 H34  JT9 32 
JT9 H35  H8  H  0 1 N N N 29.133 -46.471 -11.025 -1.144 0.888  -1.092 H35  JT9 33 
JT9 H37  H9  H  0 1 N N N 31.622 -43.125 -16.034 5.013  -3.170 -0.230 H37  JT9 34 
JT9 H38  H10 H  0 1 N N N 31.820 -44.907 -15.929 3.394  -3.252 0.504  H38  JT9 35 
JT9 H36  H11 H  0 1 N N N 31.342 -44.146 -17.485 3.565  -3.140 -1.265 H36  JT9 36 
JT9 H26  H12 H  0 1 N N N 26.640 -43.497 -17.006 6.001  1.319  0.155  H26  JT9 37 
JT9 H28  H13 H  0 1 N N N 30.262 -51.116 -8.865  -5.749 -0.252 2.454  H28  JT9 38 
# 
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 
JT9 C1  C2   SING Y N 1  
JT9 C1  C4   DOUB Y N 2  
JT9 C2  C3   DOUB Y N 3  
JT9 C2  CL24 SING N N 4  
JT9 C3  N6   SING Y N 5  
JT9 C3  C23  SING N N 6  
JT9 C4  C5   SING Y N 7  
JT9 C4  CL25 SING N N 8  
JT9 C5  N6   SING Y N 9  
JT9 C5  N9   DOUB Y N 10 
JT9 N6  N7   SING Y N 11 
JT9 N7  C8   DOUB Y N 12 
JT9 C8  N9   SING Y N 13 
JT9 C8  C22  SING N N 14 
JT9 C10 C11  DOUB Y N 15 
JT9 C10 N12  SING N N 16 
JT9 C10 C13  SING Y N 17 
JT9 C11 N14  SING N N 18 
JT9 C11 C15  SING Y N 19 
JT9 N12 C16  DOUB N N 20 
JT9 C13 C17  DOUB Y N 21 
JT9 N14 C18  SING N N 22 
JT9 C15 C19  DOUB Y N 23 
JT9 C16 C20  SING N N 24 
JT9 C16 C18  SING N N 25 
JT9 C17 C19  SING Y N 26 
JT9 C18 O21  DOUB N N 27 
JT9 C20 C22  SING N N 28 
JT9 C13 H27  SING N N 29 
JT9 C15 H29  SING N N 30 
JT9 C17 H30  SING N N 31 
JT9 C19 H31  SING N N 32 
JT9 C20 H32  SING N N 33 
JT9 C20 H33  SING N N 34 
JT9 C22 H34  SING N N 35 
JT9 C22 H35  SING N N 36 
JT9 C23 H37  SING N N 37 
JT9 C23 H38  SING N N 38 
JT9 C23 H36  SING N N 39 
JT9 C1  H26  SING N N 40 
JT9 N14 H28  SING N N 41 
# 
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 
JT9 SMILES           ACDLabs              12.01 "O=C1Nc2ccccc2N=C1CCc1nc2c(Cl)cc(Cl)c(C)n2n1"                                                                                     
JT9 InChI            InChI                1.03  "InChI=1S/C17H13Cl2N5O/c1-9-10(18)8-11(19)16-22-15(23-24(9)16)7-6-14-17(25)21-13-5-3-2-4-12(13)20-14/h2-5,8H,6-7H2,1H3,(H,21,25)" 
JT9 InChIKey         InChI                1.03  BHMHFOGVMVOAOR-UHFFFAOYSA-N                                                                                                       
JT9 SMILES_CANONICAL CACTVS               3.385 "Cc1n2nc(CCC3=Nc4ccccc4NC3=O)nc2c(Cl)cc1Cl"                                                                                       
JT9 SMILES           CACTVS               3.385 "Cc1n2nc(CCC3=Nc4ccccc4NC3=O)nc2c(Cl)cc1Cl"                                                                                       
JT9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cc(c2n1nc(n2)CCC3=Nc4ccccc4NC3=O)Cl)Cl"                                                                                     
JT9 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cc(c2n1nc(n2)CCC3=Nc4ccccc4NC3=O)Cl)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 
JT9 "SYSTEMATIC NAME" ACDLabs              12.01 "3-{2-[(4S)-6,8-dichloro-5-methyl[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl}quinoxalin-2(1H)-one"      
JT9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[2-[6,8-bis(chloranyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl]-1~{H}-quinoxalin-2-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 
JT9 "Create component" 2022-02-01 RCSB 
JT9 "Initial release"  2022-10-12 RCSB 
# 
