data_A1B8O
# 
_chem_comp.id                                    A1B8O 
_chem_comp.name                                  "(2R)-2-(6-chloro-1H-indazol-4-yl)-N-methyl-2-[(3-oxo-1,3-dihydro-2-benzofuran-5-yl)amino]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H15 Cl N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-11 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        370.790 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B8O 
_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        7I9Z 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1B8O N1  N1  N  0 1 N N N N N N -6.100  3.644 -13.738 1.558  2.485  1.480  N1  A1B8O 1  
A1B8O N3  N2  N  0 1 Y N N N N N -6.427  5.628 -18.895 4.876  0.829  -1.806 N3  A1B8O 2  
A1B8O C4  C1  C  0 1 Y N N N N N -9.121  5.159 -12.337 -1.843 0.040  -0.048 C4  A1B8O 3  
A1B8O C5  C2  C  0 1 Y N N N N N -8.576  6.378 -11.912 -2.143 1.327  -0.478 C5  A1B8O 4  
A1B8O C6  C3  C  0 1 Y N N N N N -8.378  6.615 -10.563 -3.450 1.675  -0.771 C6  A1B8O 5  
A1B8O C7  C4  C  0 1 Y N N N N N -8.670  5.610 -9.650  -4.457 0.748  -0.636 C7  A1B8O 6  
A1B8O C8  C5  C  0 1 Y N N N N N -9.136  4.380 -10.079 -4.170 -0.551 -0.204 C8  A1B8O 7  
A1B8O C10 C6  C  0 1 N N N N N N -9.328  3.523 -8.906  -5.435 -1.307 -0.160 C10 A1B8O 8  
A1B8O C13 C7  C  0 1 Y N N N N N -9.626  4.615 -16.559 2.058  -1.272 0.345  C13 A1B8O 9  
A1B8O C15 C8  C  0 1 Y N N N N N -8.845  5.034 -18.827 4.276  -1.317 -0.584 C15 A1B8O 10 
A1B8O C17 C9  C  0 1 Y N N N N N -5.954  5.540 -16.797 2.984  1.938  -1.493 C17 A1B8O 11 
A1B8O C1  C10 C  0 1 N N N N N N -5.117  2.581 -13.769 1.647  3.280  2.707  C1  A1B8O 12 
A1B8O C2  C11 C  0 1 N N N N N N -7.353  3.470 -14.159 0.640  1.503  1.378  C2  A1B8O 13 
A1B8O O1  O1  O  0 1 N N N N N N -7.877  2.368 -14.268 -0.109 1.275  2.304  O1  A1B8O 14 
A1B8O C3  C12 C  0 1 N N R N N N -8.100  4.773 -14.524 0.544  0.690  0.113  C3  A1B8O 15 
A1B8O N2  N3  N  0 1 N N N N N N -9.278  4.925 -13.697 -0.523 -0.305 0.252  N2  A1B8O 16 
A1B8O C9  C13 C  0 1 Y N N N N N -9.356  4.118 -11.423 -2.852 -0.901 0.090  C9  A1B8O 17 
A1B8O O2  O2  O  0 1 N N N N N N -9.655  2.367 -8.818  -5.538 -2.470 0.176  O2  A1B8O 18 
A1B8O O3  O3  O  0 1 N N N N N N -9.077  4.268 -7.793  -6.457 -0.524 -0.542 O3  A1B8O 19 
A1B8O C11 C14 C  0 1 N N N N N N -8.537  5.565 -8.162  -5.947 0.798  -0.866 C11 A1B8O 20 
A1B8O C12 C15 C  0 1 Y N N N N N -8.369  4.877 -16.020 1.855  -0.011 -0.134 C12 A1B8O 21 
A1B8O C14 C16 C  0 1 Y N N N N N -9.848  4.703 -17.938 3.264  -1.928 0.124  C14 A1B8O 22 
A1B8O CL1 CL1 CL 0 0 N N N N N N -11.434 4.358 -18.584 3.497  -3.532 0.746  CL1 A1B8O 23 
A1B8O C16 C17 C  0 1 Y N N N N N -7.587  5.288 -18.292 4.090  -0.031 -1.083 C16 A1B8O 24 
A1B8O N4  N4  N  0 1 Y N N N N N -5.429  5.790 -17.983 4.167  2.013  -2.034 N4  A1B8O 25 
A1B8O C18 C18 C  0 1 Y N N N N N -7.328  5.222 -16.914 2.867  0.630  -0.856 C18 A1B8O 26 
A1B8O H1  H1  H  0 1 N N N N N N -5.829  4.541 -13.388 2.156  2.668  0.739  H1  A1B8O 27 
A1B8O H2  H2  H  0 1 N N N N N N -6.316  5.745 -19.882 5.780  0.647  -2.106 H2  A1B8O 28 
A1B8O H3  H3  H  0 1 N N N N N N -8.310  7.133 -12.637 -1.354 2.057  -0.583 H3  A1B8O 29 
A1B8O H4  H4  H  0 1 N N N N N N -8.001  7.569 -10.225 -3.680 2.676  -1.104 H4  A1B8O 30 
A1B8O H5  H5  H  0 1 N N N N N N -10.440 4.340 -15.904 1.275  -1.765 0.902  H5  A1B8O 31 
A1B8O H6  H6  H  0 1 N N N N N N -9.029  5.093 -19.890 5.209  -1.834 -0.750 H6  A1B8O 32 
A1B8O H7  H7  H  0 1 N N N N N N -5.409  5.574 -15.865 2.226  2.707  -1.514 H7  A1B8O 33 
A1B8O H8  H8  H  0 1 N N N N N N -4.160  2.954 -13.375 0.697  3.784  2.884  H8  A1B8O 34 
A1B8O H9  H9  H  0 1 N N N N N N -5.466  1.741 -13.150 1.873  2.625  3.549  H9  A1B8O 35 
A1B8O H10 H10 H  0 1 N N N N N N -4.979  2.240 -14.806 2.438  4.023  2.602  H10 A1B8O 36 
A1B8O H11 H11 H  0 1 N N N N N N -7.417  5.598 -14.274 0.319  1.348  -0.726 H11 A1B8O 37 
A1B8O H12 H12 H  0 1 N N N N N N -9.799  5.693 -14.068 -0.312 -1.203 0.552  H12 A1B8O 38 
A1B8O H13 H13 H  0 1 N N N N N N -9.696  3.148 -11.755 -2.619 -1.902 0.424  H13 A1B8O 39 
A1B8O H14 H14 H  0 1 N N N N N N -7.482  5.647 -7.862  -6.400 1.544  -0.214 H14 A1B8O 40 
A1B8O H15 H15 H  0 1 N N N N N N -9.115  6.375 -7.694  -6.156 1.035  -1.909 H15 A1B8O 41 
# 
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 
A1B8O N3  C16 SING Y N 1  
A1B8O N3  N4  SING Y N 2  
A1B8O C15 C16 DOUB Y N 3  
A1B8O C15 C14 SING Y N 4  
A1B8O CL1 C14 SING N N 5  
A1B8O C16 C18 SING Y N 6  
A1B8O N4  C17 DOUB Y N 7  
A1B8O C14 C13 DOUB Y N 8  
A1B8O C18 C17 SING Y N 9  
A1B8O C18 C12 DOUB Y N 10 
A1B8O C13 C12 SING Y N 11 
A1B8O C12 C3  SING N N 12 
A1B8O C3  C2  SING N N 13 
A1B8O C3  N2  SING N N 14 
A1B8O O1  C2  DOUB N N 15 
A1B8O C2  N1  SING N N 16 
A1B8O C1  N1  SING N N 17 
A1B8O N2  C4  SING N N 18 
A1B8O C4  C5  DOUB Y N 19 
A1B8O C4  C9  SING Y N 20 
A1B8O C5  C6  SING Y N 21 
A1B8O C9  C8  DOUB Y N 22 
A1B8O C6  C7  DOUB Y N 23 
A1B8O C8  C7  SING Y N 24 
A1B8O C8  C10 SING N N 25 
A1B8O C7  C11 SING N N 26 
A1B8O C10 O2  DOUB N N 27 
A1B8O C10 O3  SING N N 28 
A1B8O C11 O3  SING N N 29 
A1B8O N1  H1  SING N N 30 
A1B8O N3  H2  SING N N 31 
A1B8O C5  H3  SING N N 32 
A1B8O C6  H4  SING N N 33 
A1B8O C13 H5  SING N N 34 
A1B8O C15 H6  SING N N 35 
A1B8O C17 H7  SING N N 36 
A1B8O C1  H8  SING N N 37 
A1B8O C1  H9  SING N N 38 
A1B8O C1  H10 SING N N 39 
A1B8O C3  H11 SING N N 40 
A1B8O N2  H12 SING N N 41 
A1B8O C9  H13 SING N N 42 
A1B8O C11 H14 SING N N 43 
A1B8O C11 H15 SING N N 44 
# 
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 
A1B8O SMILES           ACDLabs              14.52   "Clc1cc(c2cn[NH]c2c1)C(Nc1cc2C(=O)OCc2cc1)C(=O)NC"                                                                                                         
A1B8O InChI            InChI                1.06    "InChI=1S/C18H15ClN4O3/c1-20-17(24)16(13-4-10(19)5-15-14(13)7-21-23-15)22-11-3-2-9-8-26-18(25)12(9)6-11/h2-7,16,22H,8H2,1H3,(H,20,24)(H,21,23)/t16-/m1/s1" 
A1B8O InChIKey         InChI                1.06    HNZZZCIGBNYXEQ-MRXNPFEDSA-N                                                                                                                                
A1B8O SMILES_CANONICAL CACTVS               3.385   "CNC(=O)[C@H](Nc1ccc2COC(=O)c2c1)c3cc(Cl)cc4[nH]ncc34"                                                                                                     
A1B8O SMILES           CACTVS               3.385   "CNC(=O)[CH](Nc1ccc2COC(=O)c2c1)c3cc(Cl)cc4[nH]ncc34"                                                                                                      
A1B8O SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CNC(=O)[C@@H](c1cc(cc2c1cn[nH]2)Cl)Nc3ccc4c(c3)C(=O)OC4"                                                                                                  
A1B8O SMILES           "OpenEye OEToolkits" 3.1.0.0 "CNC(=O)C(c1cc(cc2c1cn[nH]2)Cl)Nc3ccc4c(c3)C(=O)OC4"                                                                                                       
# 
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 
A1B8O "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-2-(6-chloro-1H-indazol-4-yl)-N-methyl-2-[(3-oxo-1,3-dihydro-2-benzofuran-5-yl)amino]acetamide"                  
A1B8O "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-2-(6-chloranyl-1~{H}-indazol-4-yl)-~{N}-methyl-2-[(3-oxidanylidene-1~{H}-2-benzofuran-5-yl)amino]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B8O "Create component" 2025-04-11 RCSB 
A1B8O "Initial release"  2025-04-23 RCSB 
# 
