data_362
# 
_chem_comp.id                                    362 
_chem_comp.name                                  "2-(1H-pyrazol-4-yl)-7-(pyridin-3-yl)-5H-pyrrolo[2,3-b]pyrazine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H10 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-06-25 
_chem_comp.pdbx_modified_date                    2023-09-14 
_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                        262.269 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     362 
_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        4QP8 
_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 
362 C4  C4  C 0 1 Y N N 35.414 -45.511 37.618 -2.394 1.267  0.893  C4  362 1  
362 C6  C6  C 0 1 Y N N 36.088 -45.378 35.418 -4.157 2.468  0.023  C6  362 2  
362 C7  C7  C 0 1 Y N N 36.534 -44.222 39.435 -1.780 -1.002 0.044  C7  362 3  
362 C8  C8  C 0 1 Y N N 37.586 -43.597 40.018 -2.205 -2.288 0.095  C8  362 4  
362 C15 C15 C 0 1 Y N N 34.171 -44.458 42.796 2.257  -1.831 0.039  C15 362 5  
362 C17 C17 C 0 1 Y N N 32.265 -45.606 41.644 2.978  0.556  -0.056 C17 362 6  
362 C22 C22 C 0 1 Y N N 31.603 -46.190 40.545 2.787  1.951  -0.014 C22 362 7  
362 C1  C1  C 0 1 Y N N 37.094 -44.483 35.728 -4.456 1.466  -0.882 C1  362 8  
362 C2  C2  C 0 1 Y N N 37.263 -44.086 37.043 -3.684 0.317  -0.901 C2  362 9  
362 C3  C3  C 0 1 Y N N 36.408 -44.618 38.013 -2.631 0.212  0.012  C3  362 10 
362 N5  N5  N 0 1 Y N N 35.291 -45.858 36.354 -3.153 2.343  0.869  N5  362 11 
362 N9  N9  N 0 1 Y N N 37.319 -43.391 41.339 -1.131 -3.130 0.117  N9  362 12 
362 C11 C11 C 0 1 Y N N 36.073 -43.877 41.660 0.039  -2.408 0.080  C11 362 13 
362 C12 C12 C 0 1 Y N N 35.522 -44.417 40.483 -0.309 -1.044 0.033  C12 362 14 
362 N13 N13 N 0 1 Y N N 34.310 -44.962 40.498 0.637  -0.113 -0.010 N13 362 15 
362 C14 C14 C 0 1 Y N N 33.620 -44.996 41.629 1.914  -0.477 -0.008 C14 362 16 
362 N16 N16 N 0 1 Y N N 35.372 -43.916 42.787 1.320  -2.757 0.082  N16 362 17 
362 C18 C18 C 0 1 Y N N 31.432 -45.706 42.722 4.320  0.327  -0.156 C18 362 18 
362 N19 N19 N 0 1 Y N N 30.306 -46.323 42.312 4.937  1.525  -0.175 N19 362 19 
362 N21 N21 N 0 1 Y N N 30.435 -46.615 40.949 3.960  2.523  -0.085 N21 362 20 
362 H1  H1  H 0 1 N N N 34.739 -45.922 38.354 -1.583 1.199  1.604  H1  362 21 
362 H2  H2  H 0 1 N N N 35.952 -45.690 34.393 -4.758 3.365  0.039  H2  362 22 
362 H3  H3  H 0 1 N N N 38.496 -43.307 39.514 -3.239 -2.600 0.116  H3  362 23 
362 H4  H4  H 0 1 N N N 33.606 -44.487 43.716 3.297  -2.121 0.040  H4  362 24 
362 H5  H5  H 0 1 N N N 31.994 -46.272 39.542 1.837  2.459  0.064  H5  362 25 
362 H6  H6  H 0 1 N N N 37.741 -44.098 34.953 -5.281 1.580  -1.570 H6  362 26 
362 H7  H7  H 0 1 N N N 38.036 -43.382 37.313 -3.895 -0.481 -1.597 H7  362 27 
362 H8  H8  H 0 1 N N N 37.942 -42.949 41.984 -1.185 -4.097 0.154  H8  362 28 
362 H9  H9  H 0 1 N N N 31.638 -45.354 43.722 4.800  -0.638 -0.211 H9  362 29 
362 H10 H10 H 0 1 N N N 29.514 -46.536 42.884 5.894  1.671  -0.240 H10 362 30 
# 
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 
362 C6  C1  DOUB Y N 1  
362 C6  N5  SING Y N 2  
362 C1  C2  SING Y N 3  
362 N5  C4  DOUB Y N 4  
362 C2  C3  DOUB Y N 5  
362 C4  C3  SING Y N 6  
362 C3  C7  SING N N 7  
362 C7  C8  DOUB Y N 8  
362 C7  C12 SING Y N 9  
362 C8  N9  SING Y N 10 
362 C12 N13 SING Y N 11 
362 C12 C11 DOUB Y N 12 
362 N13 C14 DOUB Y N 13 
362 C22 N21 DOUB Y N 14 
362 C22 C17 SING Y N 15 
362 N21 N19 SING Y N 16 
362 N9  C11 SING Y N 17 
362 C14 C17 SING N N 18 
362 C14 C15 SING Y N 19 
362 C17 C18 DOUB Y N 20 
362 C11 N16 SING Y N 21 
362 N19 C18 SING Y N 22 
362 N16 C15 DOUB Y N 23 
362 C4  H1  SING N N 24 
362 C6  H2  SING N N 25 
362 C8  H3  SING N N 26 
362 C15 H4  SING N N 27 
362 C22 H5  SING N N 28 
362 C1  H6  SING N N 29 
362 C2  H7  SING N N 30 
362 N9  H8  SING N N 31 
362 C18 H9  SING N N 32 
362 N19 H10 SING N N 33 
# 
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 
362 SMILES           ACDLabs              12.01 "n2c4c(c1cccnc1)cnc4ncc2c3cnnc3"                                                                            
362 InChI            InChI                1.06  "InChI=1S/C14H10N6/c1-2-9(4-15-3-1)11-7-16-14-13(11)20-12(8-17-14)10-5-18-19-6-10/h1-8H,(H,16,17)(H,18,19)" 
362 InChIKey         InChI                1.06  PSBXDBLDXUYIFG-UHFFFAOYSA-N                                                                                 
362 SMILES_CANONICAL CACTVS               3.385 "[nH]1cc(cn1)c2cnc3[nH]cc(c4cccnc4)c3n2"                                                                    
362 SMILES           CACTVS               3.385 "[nH]1cc(cn1)c2cnc3[nH]cc(c4cccnc4)c3n2"                                                                    
362 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)c2c[nH]c3c2nc(cn3)c4c[nH]nc4"                                                                    
362 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)c2c[nH]c3c2nc(cn3)c4c[nH]nc4"                                                                    
# 
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 
362 "SYSTEMATIC NAME" ACDLabs              12.01 "2-(1H-pyrazol-4-yl)-7-(pyridin-3-yl)-5H-pyrrolo[2,3-b]pyrazine"     
362 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(1~{H}-pyrazol-4-yl)-7-pyridin-3-yl-5~{H}-pyrrolo[2,3-b]pyrazine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
362 "Create component"     2014-06-25 RCSB 
362 "Initial release"      2015-09-23 RCSB 
362 "Modify aromatic_flag" 2023-09-14 PDBE 
# 
