data_N99
# 
_chem_comp.id                                    N99 
_chem_comp.name                                  "~{N}-pyrazolo[1,5-a]pyridin-2-ylprop-2-enamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H9 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-11 
_chem_comp.pdbx_modified_date                    2023-12-08 
_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                        187.198 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N99 
_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        8HV8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
N99 C01 C1  C 0 1 Y N N N N N 1.542  -18.751 -51.909 -3.103 1.140  -0.001 C01 N99 1  
N99 N02 N1  N 0 1 Y N N N N N 1.410  -20.074 -52.176 -1.794 0.754  0.000  N02 N99 2  
N99 C03 C2  C 0 1 Y N N N N N 0.749  -20.902 -51.336 -1.470 -0.579 0.001  C03 N99 3  
N99 C04 C3  C 0 1 Y N N N N N 0.194  -20.404 -50.169 -2.489 -1.551 0.000  C04 N99 4  
N99 C05 C4  C 0 1 Y N N N N N 0.330  -19.032 -49.889 -3.789 -1.149 -0.001 C05 N99 5  
N99 C06 C5  C 0 1 Y N N N N N 1.014  -18.187 -50.762 -4.092 0.222  -0.001 C06 N99 6  
N99 C07 C6  C 0 1 Y N N N N N 0.768  -22.156 -51.856 -0.083 -0.664 0.001  C07 N99 7  
N99 C08 C7  C 0 1 Y N N N N N 1.480  -22.016 -53.051 0.416  0.635  0.001  C08 N99 8  
N99 N09 N2  N 0 1 N N N N N N 1.781  -22.993 -53.976 1.771  0.987  0.000  N09 N99 9  
N99 C10 C8  C 0 1 N N N N N N 1.196  -24.175 -53.912 2.716  0.026  -0.000 C10 N99 10 
N99 C11 C9  C 0 1 N N N N N N 1.183  -25.009 -55.201 4.140  0.396  -0.001 C11 N99 11 
N99 C12 C10 C 0 1 N N N N N N -0.058 -24.828 -56.033 5.073  -0.552 -0.001 C12 N99 12 
N99 O13 O1  O 0 1 N N N N N N 0.792  -24.633 -52.823 2.392  -1.146 0.000  O13 N99 13 
N99 N14 N3  N 0 1 Y N N N N N 1.871  -20.763 -53.217 -0.596 1.480  0.000  N14 N99 14 
N99 H1  H1  H 0 1 N N N N N N 2.072  -18.123 -52.609 -3.349 2.192  0.003  H1  N99 15 
N99 H2  H2  H 0 1 N N N N N N -0.333 -21.056 -49.488 -2.242 -2.602 0.001  H2  N99 16 
N99 H3  H3  H 0 1 N N N N N N -0.101 -18.628 -48.985 -4.584 -1.881 -0.001 H3  N99 17 
N99 H4  H4  H 0 1 N N N N N N 1.127  -17.134 -50.551 -5.123 0.544  0.002  H4  N99 18 
N99 H5  H5  H 0 1 N N N N N N 0.334  -23.054 -51.442 0.500  -1.573 0.002  H5  N99 19 
N99 H6  H6  H 0 1 N N N N N N 2.446  -22.806 -54.699 2.029  1.921  -0.000 H6  N99 20 
N99 H7  H7  H 0 1 N N N N N N 1.992  -25.666 -55.485 4.428  1.436  -0.001 H7  N99 21 
N99 H9  H9  H 0 1 N N N N N N -0.170 -25.369 -56.961 4.785  -1.593 -0.000 H9  N99 22 
N99 H10 H10 H 0 1 N N N N N N -0.837 -24.157 -55.702 6.118  -0.281 -0.001 H10 N99 23 
# 
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 
N99 C12 C11 DOUB N N 1  
N99 C11 C10 SING N N 2  
N99 N09 C10 SING N N 3  
N99 N09 C08 SING N N 4  
N99 C10 O13 DOUB N N 5  
N99 N14 C08 DOUB Y N 6  
N99 N14 N02 SING Y N 7  
N99 C08 C07 SING Y N 8  
N99 N02 C01 SING Y N 9  
N99 N02 C03 SING Y N 10 
N99 C01 C06 DOUB Y N 11 
N99 C07 C03 DOUB Y N 12 
N99 C03 C04 SING Y N 13 
N99 C06 C05 SING Y N 14 
N99 C04 C05 DOUB Y N 15 
N99 C01 H1  SING N N 16 
N99 C04 H2  SING N N 17 
N99 C05 H3  SING N N 18 
N99 C06 H4  SING N N 19 
N99 C07 H5  SING N N 20 
N99 N09 H6  SING N N 21 
N99 C11 H7  SING N N 22 
N99 C12 H9  SING N N 23 
N99 C12 H10 SING N N 24 
# 
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 
N99 InChI            InChI                1.06  "InChI=1S/C10H9N3O/c1-2-10(14)11-9-7-8-5-3-4-6-13(8)12-9/h2-7H,1H2,(H,11,12,14)" 
N99 InChIKey         InChI                1.06  GKUSJKZFESSFGI-UHFFFAOYSA-N                                                      
N99 SMILES_CANONICAL CACTVS               3.385 "C=CC(=O)Nc1cc2ccccn2n1"                                                         
N99 SMILES           CACTVS               3.385 "C=CC(=O)Nc1cc2ccccn2n1"                                                         
N99 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C=CC(=O)Nc1cc2ccccn2n1"                                                         
N99 SMILES           "OpenEye OEToolkits" 2.0.7 "C=CC(=O)Nc1cc2ccccn2n1"                                                         
# 
_pdbx_chem_comp_identifier.comp_id           N99 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-pyrazolo[1,5-a]pyridin-2-ylprop-2-enamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
N99 "Create component"   2023-01-11 PDBJ 
N99 "Modify coordinates" 2023-06-09 PDBJ 
N99 "Initial release"    2023-12-13 RCSB 
# 
