data_N8O
# 
_chem_comp.id                                    N8O 
_chem_comp.name                                  "~{N}-[7-(dimethylamino)-2-methyl-pyrazolo[1,5-a]pyrimidin-5-yl]prop-2-enamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H15 N5 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                        245.280 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N8O 
_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        8HV7 
_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 
N8O C01 C1  C 0 1 N N N N N N -21.260 72.954 -53.956 -3.510 3.285  0.105  C01 N8O 1  
N8O C02 C2  C 0 1 Y N N N N N -20.666 73.000 -52.530 -2.482 2.184  0.072  C02 N8O 2  
N8O N03 N1  N 0 1 Y N N N N N -21.170 72.489 -51.397 -2.744 0.898  0.043  N03 N8O 3  
N8O N04 N2  N 0 1 Y N N N N N -20.291 72.777 -50.395 -1.536 0.191  0.017  N04 N8O 4  
N8O C05 C3  C 0 1 Y N N N N N -20.321 72.492 -49.070 -1.247 -1.149 -0.017 C05 N8O 5  
N8O N06 N3  N 0 1 N N N N N N -21.325 71.808 -48.463 -2.263 -2.082 -0.032 N06 N8O 6  
N8O C07 C4  C 0 1 N N N N N N -21.324 71.601 -46.981 -2.387 -3.048 1.063  C07 N8O 7  
N8O C08 C5  C 0 1 N N N N N N -22.412 71.274 -49.296 -3.217 -2.109 -1.143 C08 N8O 8  
N8O C09 C6  C 0 1 Y N N N N N -19.239 72.940 -48.305 0.058  -1.547 -0.037 C09 N8O 9  
N8O C10 C7  C 0 1 Y N N N N N -18.203 73.644 -48.924 1.072  -0.577 -0.021 C10 N8O 10 
N8O N11 N4  N 0 1 N N N N N N -17.132 74.101 -48.259 2.405  -0.967 -0.041 N11 N8O 11 
N8O C12 C8  C 0 1 N N N N N N -16.557 73.368 -47.280 3.380  -0.038 -0.027 C12 N8O 12 
N8O C13 C9  C 0 1 N N N N N N -15.305 73.997 -46.665 4.791  -0.451 -0.048 C13 N8O 13 
N8O C14 C10 C 0 1 N N N N N N -14.072 73.593 -47.489 5.754  0.467  -0.033 C14 N8O 14 
N8O O15 O1  O 0 1 N N N N N N -16.967 72.290 -46.854 3.093  1.144  0.004  O15 N8O 15 
N8O N16 N5  N 0 1 Y N N N N N -18.262 73.888 -50.246 0.763  0.708  0.012  N16 N8O 16 
N8O C17 C11 C 0 1 Y N N N N N -19.289 73.453 -50.971 -0.517 1.108  0.031  C17 N8O 17 
N8O C18 C12 C 0 1 Y N N N N N -19.516 73.589 -52.271 -1.106 2.365  0.060  C18 N8O 18 
N8O H1  H1  H 0 1 N N N N N N -22.218 72.413 -53.938 -3.770 3.572  -0.914 H1  N8O 19 
N8O H2  H2  H 0 1 N N N N N N -21.425 73.980 -54.317 -4.403 2.934  0.622  H2  N8O 20 
N8O H3  H3  H 0 1 N N N N N N -20.560 72.437 -54.628 -3.101 4.148  0.632  H3  N8O 21 
N8O H4  H4  H 0 1 N N N N N N -20.432 72.074 -46.545 -3.026 -2.633 1.842  H4  N8O 22 
N8O H5  H5  H 0 1 N N N N N N -22.228 72.053 -46.547 -2.826 -3.971 0.686  H5  N8O 23 
N8O H6  H6  H 0 1 N N N N N N -21.312 70.523 -46.761 -1.400 -3.257 1.476  H6  N8O 24 
N8O H7  H7  H 0 1 N N N N N N -23.140 70.751 -48.659 -2.915 -1.384 -1.899 H7  N8O 25 
N8O H8  H8  H 0 1 N N N N N N -22.912 72.101 -49.820 -3.236 -3.106 -1.583 H8  N8O 26 
N8O H9  H9  H 0 1 N N N N N N -21.997 70.570 -50.033 -4.211 -1.856 -0.774 H9  N8O 27 
N8O H10 H10 H 0 1 N N N N N N -19.205 72.743 -47.244 0.308  -2.597 -0.063 H10 N8O 28 
N8O H11 H11 H 0 1 N N N N N N -16.753 74.997 -48.491 2.633  -1.910 -0.066 H11 N8O 29 
N8O H12 H12 H 0 1 N N N N N N -15.290 74.627 -45.788 5.045  -1.500 -0.075 H12 N8O 30 
N8O H14 H14 H 0 1 N N N N N N -13.092 73.946 -47.203 6.790  0.163  -0.049 H14 N8O 31 
N8O H15 H15 H 0 1 N N N N N N -14.186 72.957 -48.354 5.499  1.516  -0.006 H15 N8O 32 
N8O H17 H17 H 0 1 N N N N N N -18.877 74.089 -52.984 -0.587 3.312  0.072  H17 N8O 33 
# 
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 
N8O C01 C02 SING N N 1  
N8O C02 C18 SING Y N 2  
N8O C02 N03 DOUB Y N 3  
N8O C18 C17 DOUB Y N 4  
N8O N03 N04 SING Y N 5  
N8O C17 N04 SING Y N 6  
N8O C17 N16 SING Y N 7  
N8O N04 C05 SING Y N 8  
N8O N16 C10 DOUB Y N 9  
N8O C08 N06 SING N N 10 
N8O C05 N06 SING N N 11 
N8O C05 C09 DOUB Y N 12 
N8O C10 C09 SING Y N 13 
N8O C10 N11 SING N N 14 
N8O N06 C07 SING N N 15 
N8O N11 C12 SING N N 16 
N8O C14 C13 DOUB N N 17 
N8O C12 O15 DOUB N N 18 
N8O C12 C13 SING N N 19 
N8O C01 H1  SING N N 20 
N8O C01 H2  SING N N 21 
N8O C01 H3  SING N N 22 
N8O C07 H4  SING N N 23 
N8O C07 H5  SING N N 24 
N8O C07 H6  SING N N 25 
N8O C08 H7  SING N N 26 
N8O C08 H8  SING N N 27 
N8O C08 H9  SING N N 28 
N8O C09 H10 SING N N 29 
N8O N11 H11 SING N N 30 
N8O C13 H12 SING N N 31 
N8O C14 H14 SING N N 32 
N8O C14 H15 SING N N 33 
N8O C18 H17 SING N N 34 
# 
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 
N8O InChI            InChI                1.06  "InChI=1S/C12H15N5O/c1-5-11(18)14-9-7-12(16(3)4)17-10(13-9)6-8(2)15-17/h5-7H,1H2,2-4H3,(H,13,14,18)" 
N8O InChIKey         InChI                1.06  WVEPRWKIGLLCKS-UHFFFAOYSA-N                                                                          
N8O SMILES_CANONICAL CACTVS               3.385 "CN(C)c1cc(NC(=O)C=C)nc2cc(C)nn12"                                                                   
N8O SMILES           CACTVS               3.385 "CN(C)c1cc(NC(=O)C=C)nc2cc(C)nn12"                                                                   
N8O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc2nc(cc(n2n1)N(C)C)NC(=O)C=C"                                                                   
N8O SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc2nc(cc(n2n1)N(C)C)NC(=O)C=C"                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           N8O 
_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}-[7-(dimethylamino)-2-methyl-pyrazolo[1,5-a]pyrimidin-5-yl]prop-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 
N8O "Create component" 2023-01-11 PDBJ 
N8O "Initial release"  2023-12-13 RCSB 
# 
