data_A1A2A
# 
_chem_comp.id                                    A1A2A 
_chem_comp.name                                  "1-(4-chlorophenyl)-N-{[(2R)-4-(2,3-dihydro-1H-inden-2-yl)-5-oxomorpholin-2-yl]methyl}cyclopropane-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H25 Cl N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-15 
_chem_comp.pdbx_modified_date                    2024-09-06 
_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                        424.920 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A2A 
_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        9D3G 
_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_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 
A1A2A C1   C1  C  0 1 Y N N N N N 151.417 135.822 166.506 8.968  -0.784 0.271  C1   A1A2A 1  
A1A2A C11  C2  C  0 1 N N N N N N 149.259 139.440 169.931 1.903  0.632  1.019  C11  A1A2A 2  
A1A2A C12  C3  C  0 1 N N R N N N 149.887 140.818 169.875 0.634  0.699  0.166  C12  A1A2A 3  
A1A2A C14  C4  C  0 1 N N N N N N 150.520 140.744 172.150 1.814  1.007  -1.885 C14  A1A2A 4  
A1A2A C15  C5  C  0 1 N N N N N N 150.345 139.247 172.123 3.040  0.534  -1.156 C15  A1A2A 5  
A1A2A C17  C6  C  0 1 N N N N N N 149.294 141.665 168.781 -0.517 1.261  1.002  C17  A1A2A 6  
A1A2A C19  C7  C  0 1 N N N N N N 148.464 140.766 166.655 -2.909 1.660  0.760  C19  A1A2A 7  
A1A2A C2   C8  C  0 1 Y N N N N N 150.053 135.655 166.354 8.562  -2.081 0.022  C2   A1A2A 8  
A1A2A C21  C9  C  0 1 N N N N N N 148.818 140.056 165.345 -4.160 1.716  -0.079 C21  A1A2A 9  
A1A2A C22  C10 C  0 1 N N N N N N 147.783 140.163 164.235 -4.100 2.510  -1.385 C22  A1A2A 10 
A1A2A C23  C11 C  0 1 N N N N N N 147.949 138.858 164.993 -4.877 3.063  -0.188 C23  A1A2A 11 
A1A2A C24  C12 C  0 1 Y N N N N N 150.295 140.068 164.944 -5.011 0.473  -0.059 C24  A1A2A 12 
A1A2A C25  C13 C  0 1 Y N N N N N 151.202 139.179 165.509 -5.641 0.085  1.109  C25  A1A2A 13 
A1A2A C26  C14 C  0 1 Y N N N N N 152.525 139.156 165.107 -6.422 -1.055 1.127  C26  A1A2A 14 
A1A2A C27  C15 C  0 1 Y N N N N N 152.944 140.031 164.131 -6.574 -1.808 -0.024 C27  A1A2A 15 
A1A2A C28  C16 C  0 1 Y N N N N N 152.072 140.924 163.552 -5.944 -1.419 -1.192 C28  A1A2A 16 
A1A2A C29  C17 C  0 1 Y N N N N N 150.751 140.938 163.961 -5.168 -0.276 -1.211 C29  A1A2A 17 
A1A2A C3   C18 C  0 1 Y N N N N N 149.203 135.859 167.429 7.215  -2.381 -0.047 C3   A1A2A 18 
A1A2A C4   C19 C  0 1 Y N N N N N 149.720 136.233 168.664 6.269  -1.385 0.132  C4   A1A2A 19 
A1A2A C5   C20 C  0 1 Y N N N N N 151.093 136.401 168.817 6.676  -0.087 0.382  C5   A1A2A 20 
A1A2A C6   C21 C  0 1 Y N N N N N 151.940 136.194 167.734 8.026  0.211  0.451  C6   A1A2A 21 
A1A2A C7   C22 C  0 1 N N N N N N 151.428 136.796 170.230 5.465  0.807  0.539  C7   A1A2A 22 
A1A2A C8   C23 C  0 1 N N N N N N 150.069 137.214 170.822 4.284  -0.154 0.795  C8   A1A2A 23 
A1A2A C9   C24 C  0 1 N N N N N N 149.001 136.524 169.954 4.758  -1.452 0.106  C9   A1A2A 24 
A1A2A N10  N1  N  0 1 N N N N N N 149.902 138.664 170.992 3.058  0.350  0.170  N10  A1A2A 25 
A1A2A N18  N2  N  0 1 N N N N N N 149.476 141.029 167.483 -1.757 1.213  0.222  N18  A1A2A 26 
A1A2A O13  O1  O  0 1 N N N N N N 149.785 141.454 171.151 0.879  1.557  -0.954 O13  A1A2A 27 
A1A2A O16  O2  O  0 1 N N N N N N 150.602 138.597 173.123 4.049  0.310  -1.791 O16  A1A2A 28 
A1A2A O20  O3  O  0 1 N N N N N N 147.307 141.067 166.911 -2.939 2.017  1.919  O20  A1A2A 29 
A1A2A CL30 CL1 CL 0 0 N N N N N N 154.607 140.003 163.615 -7.555 -3.240 -0.001 CL30 A1A2A 30 
A1A2A H1   H1  H  0 1 N N N N N N 152.076 135.662 165.666 10.020 -0.549 0.330  H1   A1A2A 31 
A1A2A H2   H2  H  0 1 N N N N N N 148.184 139.534 170.143 2.050  1.586  1.524  H2   A1A2A 32 
A1A2A H3   H3  H  0 1 N N N N N N 149.400 138.932 168.966 1.797  -0.159 1.761  H3   A1A2A 33 
A1A2A H4   H4  H  0 1 N N N N N N 150.953 140.681 169.642 0.378  -0.300 -0.188 H4   A1A2A 34 
A1A2A H5   H5  H  0 1 N N N N N N 151.588 140.966 172.010 2.096  1.771  -2.610 H5   A1A2A 35 
A1A2A H6   H6  H  0 1 N N N N N N 150.196 141.108 173.136 1.354  0.167  -2.405 H6   A1A2A 36 
A1A2A H7   H7  H  0 1 N N N N N N 149.790 142.647 168.775 -0.634 0.665  1.907  H7   A1A2A 37 
A1A2A H8   H8  H  0 1 N N N N N N 148.219 141.799 168.970 -0.299 2.294  1.273  H8   A1A2A 38 
A1A2A H9   H9  H  0 1 N N N N N N 149.649 135.365 165.395 9.297  -2.860 -0.119 H9   A1A2A 39 
A1A2A H10  H10 H  0 1 N N N N N N 148.107 140.235 163.186 -3.155 2.993  -1.637 H10  A1A2A 40 
A1A2A H11  H11 H  0 1 N N N N N N 146.880 140.773 164.382 -4.676 2.135  -2.230 H11  A1A2A 41 
A1A2A H12  H12 H  0 1 N N N N N N 147.166 138.523 165.689 -5.965 3.050  -0.246 H12  A1A2A 42 
A1A2A H13  H13 H  0 1 N N N N N N 148.393 137.985 164.493 -4.444 3.908  0.346  H13  A1A2A 43 
A1A2A H14  H14 H  0 1 N N N N N N 150.868 138.495 166.275 -5.522 0.672  2.007  H14  A1A2A 44 
A1A2A H15  H15 H  0 1 N N N N N N 153.220 138.460 165.553 -6.914 -1.358 2.040  H15  A1A2A 45 
A1A2A H16  H16 H  0 1 N N N N N N 152.415 141.606 162.788 -6.066 -2.004 -2.092 H16  A1A2A 46 
A1A2A H17  H17 H  0 1 N N N N N N 150.062 141.637 163.509 -4.675 0.027  -2.123 H17  A1A2A 47 
A1A2A H18  H18 H  0 1 N N N N N N 148.138 135.727 167.307 6.898  -3.395 -0.242 H18  A1A2A 48 
A1A2A H19  H19 H  0 1 N N N N N N 153.006 136.323 167.850 8.344  1.223  0.651  H19  A1A2A 49 
A1A2A H20  H20 H  0 1 N N N N N N 151.853 135.947 170.785 5.597  1.477  1.388  H20  A1A2A 50 
A1A2A H21  H21 H  0 1 N N N N N N 152.138 137.636 170.245 5.296  1.379  -0.373 H21  A1A2A 51 
A1A2A H22  H22 H  0 1 N N N N N N 150.007 136.756 171.820 4.136  -0.311 1.863  H22  A1A2A 52 
A1A2A H23  H23 H  0 1 N N N N N N 148.144 137.192 169.783 4.399  -1.486 -0.923 H23  A1A2A 53 
A1A2A H24  H24 H  0 1 N N N N N N 148.653 135.594 170.427 4.407  -2.323 0.659  H24  A1A2A 54 
A1A2A H25  H25 H  0 1 N N N N N N 150.402 140.778 167.200 -1.748 0.860  -0.681 H25  A1A2A 55 
# 
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 
A1A2A C28  C29 DOUB Y N 1  
A1A2A C28  C27 SING Y N 2  
A1A2A CL30 C27 SING N N 3  
A1A2A C29  C24 SING Y N 4  
A1A2A C27  C26 DOUB Y N 5  
A1A2A C22  C23 SING N N 6  
A1A2A C22  C21 SING N N 7  
A1A2A C24  C21 SING N N 8  
A1A2A C24  C25 DOUB Y N 9  
A1A2A C23  C21 SING N N 10 
A1A2A C26  C25 SING Y N 11 
A1A2A C21  C19 SING N N 12 
A1A2A C2   C1  DOUB Y N 13 
A1A2A C2   C3  SING Y N 14 
A1A2A C1   C6  SING Y N 15 
A1A2A C19  O20 DOUB N N 16 
A1A2A C19  N18 SING N N 17 
A1A2A C3   C4  DOUB Y N 18 
A1A2A N18  C17 SING N N 19 
A1A2A C6   C5  DOUB Y N 20 
A1A2A C4   C5  SING Y N 21 
A1A2A C4   C9  SING N N 22 
A1A2A C17  C12 SING N N 23 
A1A2A C5   C7  SING N N 24 
A1A2A C12  C11 SING N N 25 
A1A2A C12  O13 SING N N 26 
A1A2A C11  N10 SING N N 27 
A1A2A C9   C8  SING N N 28 
A1A2A C7   C8  SING N N 29 
A1A2A C8   N10 SING N N 30 
A1A2A N10  C15 SING N N 31 
A1A2A O13  C14 SING N N 32 
A1A2A C15  C14 SING N N 33 
A1A2A C15  O16 DOUB N N 34 
A1A2A C1   H1  SING N N 35 
A1A2A C11  H2  SING N N 36 
A1A2A C11  H3  SING N N 37 
A1A2A C12  H4  SING N N 38 
A1A2A C14  H5  SING N N 39 
A1A2A C14  H6  SING N N 40 
A1A2A C17  H7  SING N N 41 
A1A2A C17  H8  SING N N 42 
A1A2A C2   H9  SING N N 43 
A1A2A C22  H10 SING N N 44 
A1A2A C22  H11 SING N N 45 
A1A2A C23  H12 SING N N 46 
A1A2A C23  H13 SING N N 47 
A1A2A C25  H14 SING N N 48 
A1A2A C26  H15 SING N N 49 
A1A2A C28  H16 SING N N 50 
A1A2A C29  H17 SING N N 51 
A1A2A C3   H18 SING N N 52 
A1A2A C6   H19 SING N N 53 
A1A2A C7   H20 SING N N 54 
A1A2A C7   H21 SING N N 55 
A1A2A C8   H22 SING N N 56 
A1A2A C9   H23 SING N N 57 
A1A2A C9   H24 SING N N 58 
A1A2A N18  H25 SING N N 59 
# 
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 
A1A2A SMILES           ACDLabs              12.01 "O=C1COC(CN1C1Cc2ccccc2C1)CNC(=O)C1(CC1)c1ccc(Cl)cc1"                                                                                                            
A1A2A InChI            InChI                1.06  "InChI=1S/C24H25ClN2O3/c25-19-7-5-18(6-8-19)24(9-10-24)23(29)26-13-21-14-27(22(28)15-30-21)20-11-16-3-1-2-4-17(16)12-20/h1-8,20-21H,9-15H2,(H,26,29)/t21-/m1/s1" 
A1A2A InChIKey         InChI                1.06  ZDCUVQHVRIOGTN-OAQYLSRUSA-N                                                                                                                                      
A1A2A SMILES_CANONICAL CACTVS               3.385 "Clc1ccc(cc1)C2(CC2)C(=O)NC[C@@H]3CN(C4Cc5ccccc5C4)C(=O)CO3"                                                                                                     
A1A2A SMILES           CACTVS               3.385 "Clc1ccc(cc1)C2(CC2)C(=O)NC[CH]3CN(C4Cc5ccccc5C4)C(=O)CO3"                                                                                                       
A1A2A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)CC(C2)N3C[C@H](OCC3=O)CNC(=O)C4(CC4)c5ccc(cc5)Cl"                                                                                                    
A1A2A SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)CC(C2)N3CC(OCC3=O)CNC(=O)C4(CC4)c5ccc(cc5)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 
A1A2A "SYSTEMATIC NAME" ACDLabs              12.01 "1-(4-chlorophenyl)-N-{[(2R)-4-(2,3-dihydro-1H-inden-2-yl)-5-oxomorpholin-2-yl]methyl}cyclopropane-1-carboxamide"                     
A1A2A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(4-chlorophenyl)-~{N}-[[(2~{R})-4-(2,3-dihydro-1~{H}-inden-2-yl)-5-oxidanylidene-morpholin-2-yl]methyl]cyclopropane-1-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 
A1A2A "Create component" 2024-08-15 RCSB 
A1A2A "Initial release"  2024-09-11 RCSB 
# 
