data_N0O
# 
_chem_comp.id                                    N0O 
_chem_comp.name                                  "(3S)-5-chloro-N-(4-phenyl-4H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H13 Cl 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                        340.764 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N0O 
_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        7GDV 
_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 
N0O N1  N1  N  0 1 Y N N N N N 6.917  -0.175 18.052 1.436  2.308  -0.604 N1  N0O 1  
N0O N3  N2  N  0 1 Y N N N N N 6.044  1.464  19.285 3.237  1.194  -0.207 N3  N0O 2  
N0O C4  C1  C  0 1 N N N N N N 8.317  0.023  23.642 -0.900 -2.224 -0.739 C4  N0O 3  
N0O C5  C2  C  0 1 N N S N N N 8.847  -0.562 22.340 -1.096 -1.110 0.315  C5  N0O 4  
N0O C6  C3  C  0 1 N N N N N N 8.422  0.363  21.200 -0.251 0.095  -0.010 C6  N0O 5  
N0O C7  C4  C  0 1 Y N N N N N 6.783  0.273  19.285 1.872  1.126  -0.237 C7  N0O 6  
N0O C8  C5  C  0 1 Y N N N N N 5.808  1.684  17.950 3.552  2.473  -0.574 C8  N0O 7  
N0O C10 C6  C  0 1 Y N N N N N 6.293  2.959  21.223 3.942  -0.559 1.301  C10 N0O 8  
N0O C13 C7  C  0 1 Y N N N N N 3.546  3.352  21.288 6.075  -1.142 -0.365 C13 N0O 9  
N0O C15 C8  C  0 1 Y N N N N N 10.338 -0.454 22.553 -2.571 -0.793 0.167  C15 N0O 10 
N0O O1  O1  O  0 1 N N N N N N 8.977  1.438  20.980 -0.780 1.135  -0.339 O1  N0O 11 
N0O O   O2  O  0 1 N N N N N N 9.395  0.867  24.139 -2.217 -2.790 -0.853 O   N0O 12 
N0O C3  C9  C  0 1 Y N N N N N 10.579 0.403  23.608 -3.141 -1.838 -0.549 C3  N0O 13 
N0O C2  C10 C  0 1 Y N N N N N 11.861 0.721  24.019 -4.503 -1.791 -0.838 C2  N0O 14 
N0O C1  C11 C  0 1 Y N N N N N 12.931 0.162  23.338 -5.268 -0.726 -0.411 C1  N0O 15 
N0O C16 C12 C  0 1 Y N N N N N 11.410 -1.027 21.883 -3.337 0.269  0.595  C16 N0O 16 
N0O C   C13 C  0 1 Y N N N N N 12.691 -0.703 22.282 -4.690 0.306  0.307  C   N0O 17 
N0O CL  CL1 CL 0 0 N N N N N N 14.036 -1.381 21.415 -5.659 1.643  0.845  CL  N0O 18 
N0O N   N3  N  0 1 N N N N N N 7.513  -0.166 20.346 1.093  0.015  0.063  N   N0O 19 
N0O N2  N4  N  0 1 Y N N N N N 6.314  0.740  17.212 2.430  3.099  -0.801 N2  N0O 20 
N0O C9  C14 C  0 1 Y N N N N N 5.470  2.260  20.341 4.128  0.166  0.132  C9  N0O 21 
N0O C14 C15 C  0 1 Y N N N N N 4.089  2.449  20.384 5.199  -0.129 -0.701 C14 N0O 22 
N0O C12 C16 C  0 1 Y N N N N N 4.365  4.058  22.148 5.884  -1.866 0.797  C12 N0O 23 
N0O C11 C17 C  0 1 Y N N N N N 5.733  3.858  22.119 4.822  -1.572 1.632  C11 N0O 24 
N0O H1  H1  H  0 1 N N N N N N 7.411  0.620  23.458 -0.577 -1.803 -1.691 H1  N0O 25 
N0O H2  H2  H  0 1 N N N N N N 8.089  -0.777 24.361 -0.188 -2.971 -0.389 H2  N0O 26 
N0O H3  H3  H  0 1 N N N N N N 8.517  -1.599 22.181 -0.875 -1.479 1.317  H3  N0O 27 
N0O H4  H4  H  0 1 N N N N N N 5.269  2.535  17.561 4.545  2.889  -0.659 H4  N0O 28 
N0O H5  H5  H  0 1 N N N N N N 7.361  2.801  21.209 3.113  -0.329 1.953  H5  N0O 29 
N0O H6  H6  H  0 1 N N N N N N 2.477  3.503  21.319 6.906  -1.375 -1.015 H6  N0O 30 
N0O H7  H7  H  0 1 N N N N N N 12.024 1.389  24.851 -4.962 -2.593 -1.398 H7  N0O 31 
N0O H8  H8  H  0 1 N N N N N N 13.944 0.399  23.628 -6.323 -0.697 -0.639 H8  N0O 32 
N0O H9  H9  H  0 1 N N N N N N 11.245 -1.713 21.065 -2.881 1.072  1.155  H9  N0O 33 
N0O H10 H10 H  0 1 N N N N N N 7.332  -1.128 20.548 1.516  -0.817 0.326  H10 N0O 34 
N0O H11 H11 H  0 1 N N N N N N 3.445  1.895  19.717 5.346  0.434  -1.611 H11 N0O 35 
N0O H12 H12 H  0 1 N N N N N N 3.937  4.766  22.843 6.566  -2.664 1.053  H12 N0O 36 
N0O H13 H13 H  0 1 N N N N N N 6.370  4.405  22.798 4.680  -2.133 2.543  H13 N0O 37 
# 
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 
N0O N2  C8  DOUB Y N 1  
N0O N2  N1  SING Y N 2  
N0O C8  N3  SING Y N 3  
N0O N1  C7  DOUB Y N 4  
N0O N3  C7  SING Y N 5  
N0O N3  C9  SING N N 6  
N0O C7  N   SING N N 7  
N0O C9  C14 DOUB Y N 8  
N0O C9  C10 SING Y N 9  
N0O N   C6  SING N N 10 
N0O C14 C13 SING Y N 11 
N0O O1  C6  DOUB N N 12 
N0O C6  C5  SING N N 13 
N0O C10 C11 DOUB Y N 14 
N0O C13 C12 DOUB Y N 15 
N0O CL  C   SING N N 16 
N0O C16 C   DOUB Y N 17 
N0O C16 C15 SING Y N 18 
N0O C11 C12 SING Y N 19 
N0O C   C1  SING Y N 20 
N0O C5  C15 SING N N 21 
N0O C5  C4  SING N N 22 
N0O C15 C3  DOUB Y N 23 
N0O C1  C2  DOUB Y N 24 
N0O C3  C2  SING Y N 25 
N0O C3  O   SING N N 26 
N0O C4  O   SING N N 27 
N0O C4  H1  SING N N 28 
N0O C4  H2  SING N N 29 
N0O C5  H3  SING N N 30 
N0O C8  H4  SING N N 31 
N0O C10 H5  SING N N 32 
N0O C13 H6  SING N N 33 
N0O C2  H7  SING N N 34 
N0O C1  H8  SING N N 35 
N0O C16 H9  SING N N 36 
N0O N   H10 SING N N 37 
N0O C14 H11 SING N N 38 
N0O C12 H12 SING N N 39 
N0O C11 H13 SING N N 40 
# 
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 
N0O SMILES           ACDLabs              12.01 "Clc1cc2c(cc1)OCC2C(=O)Nc1nncn1c1ccccc1"                                                                                                    
N0O InChI            InChI                1.06  "InChI=1S/C17H13ClN4O2/c18-11-6-7-15-13(8-11)14(9-24-15)16(23)20-17-21-19-10-22(17)12-4-2-1-3-5-12/h1-8,10,14H,9H2,(H,20,21,23)/t14-/m1/s1" 
N0O InChIKey         InChI                1.06  MRZHVMLGHCTVMT-CQSZACIVSA-N                                                                                                                 
N0O SMILES_CANONICAL CACTVS               3.385 "Clc1ccc2OC[C@@H](C(=O)Nc3nncn3c4ccccc4)c2c1"                                                                                               
N0O SMILES           CACTVS               3.385 "Clc1ccc2OC[CH](C(=O)Nc3nncn3c4ccccc4)c2c1"                                                                                                 
N0O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)n2cnnc2NC(=O)[C@@H]3COc4c3cc(cc4)Cl"                                                                                             
N0O SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)n2cnnc2NC(=O)C3COc4c3cc(cc4)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 
N0O "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-5-chloro-N-(4-phenyl-4H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-3-carboxamide"       
N0O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-5-chloranyl-~{N}-(4-phenyl-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-3-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 
N0O "Create component" 2023-08-16 RCSB 
N0O "Initial release"  2023-11-08 RCSB 
# 
