data_N0X
# 
_chem_comp.id                                    N0X 
_chem_comp.name                                  "(4R)-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-4-methyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H18 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-16 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        298.340 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N0X 
_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        7GDW 
_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.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 
N0X N1  N1  N 0 1 Y N N N N N 7.722  0.021  18.379 2.195  1.873  0.713  N1  N0X 1  
N0X N3  N2  N 0 1 Y N N N N N 5.864  0.519  19.448 3.099  -0.034 0.290  N3  N0X 2  
N0X C4  C1  C 0 1 Y N N N N N 11.222 0.511  23.721 -3.138 -0.426 0.602  C4  N0X 3  
N0X C5  C2  C 0 1 Y N N N N N 12.580 0.790  23.676 -3.585 -1.560 1.273  C5  N0X 4  
N0X C6  C3  C 0 1 Y N N N N N 13.357 0.182  22.701 -3.008 -2.788 1.022  C6  N0X 5  
N0X C7  C4  C 0 1 Y N N N N N 12.784 -0.686 21.797 -1.982 -2.894 0.101  C7  N0X 6  
N0X C8  C5  C 0 1 Y N N N N N 11.424 -0.944 21.841 -1.534 -1.770 -0.565 C8  N0X 7  
N0X C10 C6  C 0 1 N N N N N N 8.648  0.147  21.447 -0.295 1.121  -0.439 C10 N0X 8  
N0X C13 C7  C 0 1 N N N N N N 4.881  0.734  20.527 3.316  -1.409 -0.165 C13 N0X 9  
N0X C15 C8  C 0 1 N N N N N N 5.014  1.952  21.370 4.420  -1.645 -1.198 C15 N0X 10 
N0X O1  O1  O 0 1 N N N N N N 9.144  1.200  21.071 -0.202 2.239  0.024  O1  N0X 11 
N0X N   N3  N 0 1 N N N N N N 7.637  -0.467 20.749 0.760  0.284  -0.397 N   N0X 12 
N0X C11 C9  C 0 1 Y N N N N N 7.121  -0.012 19.554 1.955  0.700  0.178  C11 N0X 13 
N0X C14 C10 C 0 1 N N N N N N 3.905  1.846  20.374 4.620  -2.094 0.251  C14 N0X 14 
N0X C12 C11 C 0 1 Y N N N N N 5.748  0.865  18.135 4.001  0.779  0.916  C12 N0X 15 
N0X N2  N4  N 0 1 Y N N N N N 6.836  0.589  17.481 3.404  1.914  1.148  N2  N0X 16 
N0X C1  C12 C 0 1 N N R N N N 9.100  -0.524 22.763 -1.591 0.670  -1.062 C1  N0X 17 
N0X C   C13 C 0 1 N N N N N N 8.836  -2.038 22.882 -1.351 0.300  -2.527 C   N0X 18 
N0X C9  C14 C 0 1 Y N N N N N 10.616 -0.335 22.791 -2.112 -0.535 -0.320 C9  N0X 19 
N0X O   O2  O 0 1 N N N N N N 10.526 1.080  24.757 -3.734 0.764  0.873  O   N0X 20 
N0X C3  C15 C 0 1 N N N N N N 9.173  1.422  24.405 -3.050 1.956  0.484  C3  N0X 21 
N0X C2  C16 C 0 1 N N N N N N 8.397  0.208  23.935 -2.611 1.807  -0.978 C2  N0X 22 
N0X H1  H1  H 0 1 N N N N N N 13.025 1.469  24.388 -4.386 -1.479 1.992  H1  N0X 23 
N0X H2  H2  H 0 1 N N N N N N 14.416 0.390  22.650 -3.358 -3.666 1.544  H2  N0X 24 
N0X H3  H3  H 0 1 N N N N N N 13.398 -1.167 21.051 -1.528 -3.854 -0.095 H3  N0X 25 
N0X H4  H4  H 0 1 N N N N N N 10.987 -1.627 21.128 -0.732 -1.855 -1.283 H4  N0X 26 
N0X H5  H5  H 0 1 N N N N N N 4.510  -0.168 21.036 2.422  -2.028 -0.234 H5  N0X 27 
N0X H6  H6  H 0 1 N N N N N N 5.844  2.653  21.197 4.251  -2.420 -1.946 H6  N0X 28 
N0X H7  H7  H 0 1 N N N N N N 4.793  1.903  22.447 4.984  -0.778 -1.539 H7  N0X 29 
N0X H8  H8  H 0 1 N N N N N N 7.247  -1.303 21.135 0.685  -0.610 -0.767 H8  N0X 30 
N0X H9  H9  H 0 1 N N N N N N 3.918  2.469  19.467 5.316  -1.521 0.863  H9  N0X 31 
N0X H10 H10 H 0 1 N N N N N N 2.868  1.719  20.717 4.583  -3.164 0.456  H10 N0X 32 
N0X H11 H11 H 0 1 N N N N N N 4.867  1.310  17.696 5.020  0.527  1.171  H11 N0X 33 
N0X H12 H12 H 0 1 N N N N N N 9.199  -2.399 23.856 -0.620 -0.506 -2.583 H12 N0X 34 
N0X H13 H13 H 0 1 N N N N N N 7.756  -2.229 22.800 -2.288 -0.026 -2.978 H13 N0X 35 
N0X H14 H14 H 0 1 N N N N N N 9.365  -2.567 22.075 -0.973 1.171  -3.064 H14 N0X 36 
N0X H15 H15 H 0 1 N N N N N N 9.192  2.169  23.598 -3.719 2.812  0.581  H15 N0X 37 
N0X H16 H16 H 0 1 N N N N N N 8.671  1.848  25.286 -2.175 2.101  1.118  H16 N0X 38 
N0X H17 H17 H 0 1 N N N N N N 7.400  0.533  23.602 -2.154 2.736  -1.321 H17 N0X 39 
N0X H18 H18 H 0 1 N N N N N N 8.292  -0.492 24.777 -3.476 1.571  -1.597 H18 N0X 40 
# 
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 
N0X N2  C12 DOUB Y N 1  
N0X N2  N1  SING Y N 2  
N0X C12 N3  SING Y N 3  
N0X N1  C11 DOUB Y N 4  
N0X N3  C11 SING Y N 5  
N0X N3  C13 SING N N 6  
N0X C11 N   SING N N 7  
N0X C14 C13 SING N N 8  
N0X C14 C15 SING N N 9  
N0X C13 C15 SING N N 10 
N0X N   C10 SING N N 11 
N0X O1  C10 DOUB N N 12 
N0X C10 C1  SING N N 13 
N0X C7  C8  DOUB Y N 14 
N0X C7  C6  SING Y N 15 
N0X C8  C9  SING Y N 16 
N0X C6  C5  DOUB Y N 17 
N0X C1  C9  SING N N 18 
N0X C1  C   SING N N 19 
N0X C1  C2  SING N N 20 
N0X C9  C4  DOUB Y N 21 
N0X C5  C4  SING Y N 22 
N0X C4  O   SING N N 23 
N0X C2  C3  SING N N 24 
N0X C3  O   SING N N 25 
N0X C5  H1  SING N N 26 
N0X C6  H2  SING N N 27 
N0X C7  H3  SING N N 28 
N0X C8  H4  SING N N 29 
N0X C13 H5  SING N N 30 
N0X C15 H6  SING N N 31 
N0X C15 H7  SING N N 32 
N0X N   H8  SING N N 33 
N0X C14 H9  SING N N 34 
N0X C14 H10 SING N N 35 
N0X C12 H11 SING N N 36 
N0X C   H12 SING N N 37 
N0X C   H13 SING N N 38 
N0X C   H14 SING N N 39 
N0X C3  H15 SING N N 40 
N0X C3  H16 SING N N 41 
N0X C2  H17 SING N N 42 
N0X C2  H18 SING N N 43 
# 
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 
N0X SMILES           ACDLabs              12.01 "O=C(Nc1nncn1C1CC1)C1(C)CCOc2ccccc21"                                                                                                     
N0X InChI            InChI                1.06  "InChI=1S/C16H18N4O2/c1-16(8-9-22-13-5-3-2-4-12(13)16)14(21)18-15-19-17-10-20(15)11-6-7-11/h2-5,10-11H,6-9H2,1H3,(H,18,19,21)/t16-/m1/s1" 
N0X InChIKey         InChI                1.06  UPRDTUXXNWJLMA-MRXNPFEDSA-N                                                                                                               
N0X SMILES_CANONICAL CACTVS               3.385 "C[C@]1(CCOc2ccccc12)C(=O)Nc3nncn3C4CC4"                                                                                                  
N0X SMILES           CACTVS               3.385 "C[C]1(CCOc2ccccc12)C(=O)Nc3nncn3C4CC4"                                                                                                   
N0X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@]1(CCOc2c1cccc2)C(=O)Nc3nncn3C4CC4"                                                                                                  
N0X SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(CCOc2c1cccc2)C(=O)Nc3nncn3C4CC4"                                                                                                     
# 
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 
N0X "SYSTEMATIC NAME" ACDLabs              12.01 "(4R)-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-4-methyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide" 
N0X "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{R})-~{N}-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-methyl-2,3-dihydrochromene-4-carboxamide"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
N0X "Create component" 2023-08-16 RCSB 
N0X "Initial release"  2023-11-08 RCSB 
# 
