data_A1A1O
# 
_chem_comp.id                                    A1A1O 
_chem_comp.name                                  "(12'S)-4'-chloro-10'-(piperidin-4-yl)-5'H-spiro[cyclohexane-1,7'-indolo[1,2-a]quinazolin]-5'-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H26 Cl N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-12 
_chem_comp.pdbx_modified_date                    2024-12-13 
_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                        419.946 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A1O 
_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        ? 
_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 
A1A1O C1  C1  C  0 1 N N N N N N ? ? ? 1.582  1.244  -0.001 C1  A1A1O 1  
A1A1O C2  C2  C  0 1 Y N N N N N ? ? ? -0.441 0.200  -0.001 C2  A1A1O 2  
A1A1O C3  C3  C  0 1 Y N N N N N ? ? ? -1.449 -0.762 -0.001 C3  A1A1O 3  
A1A1O N1  N1  N  0 1 N N N N N N ? ? ? 0.955  0.051  -0.001 N1  A1A1O 4  
A1A1O C4  C4  C  0 1 Y N N N N N ? ? ? -2.773 -0.374 -0.001 C4  A1A1O 5  
A1A1O C5  C5  C  0 1 N N N N N N ? ? ? -3.860 -1.418 -0.001 C5  A1A1O 6  
A1A1O C6  C6  C  0 1 N N N N N N ? ? ? -4.734 -1.248 -1.247 C6  A1A1O 7  
A1A1O C7  C7  C  0 1 N N N N N N ? ? ? -5.871 -2.271 -1.210 C7  A1A1O 8  
A1A1O N2  N2  N  0 1 N N N N N N ? ? ? -6.673 -2.070 0.004  N2  A1A1O 9  
A1A1O C8  C8  C  0 1 N N N N N N ? ? ? -5.867 -2.275 1.213  C8  A1A1O 10 
A1A1O C13 C9  C  0 1 N N N N N N ? ? ? 0.507  2.310  -0.001 C13 A1A1O 11 
A1A1O C9  C10 C  0 1 N N N N N N ? ? ? -4.729 -1.252 1.249  C9  A1A1O 12 
A1A1O C11 C11 C  0 1 Y N N N N N ? ? ? -2.111 1.927  -0.009 C11 A1A1O 13 
A1A1O C10 C12 C  0 1 Y N N N N N ? ? ? -3.109 0.968  -0.001 C10 A1A1O 14 
A1A1O C12 C13 C  0 1 Y N N N N N ? ? ? -0.789 1.543  -0.008 C12 A1A1O 15 
A1A1O C17 C14 C  0 1 N N N N N N ? ? ? -0.491 4.225  1.250  C17 A1A1O 16 
A1A1O C18 C15 C  0 1 N N N N N N ? ? ? 0.616  3.168  1.255  C18 A1A1O 17 
A1A1O O   O1  O  0 1 N N N N N N ? ? ? 4.920  0.450  0.007  O   A1A1O 18 
A1A1O C16 C16 C  0 1 N N N N N N ? ? ? -0.354 5.100  0.003  C16 A1A1O 19 
A1A1O C15 C17 C  0 1 N N N N N N ? ? ? -0.483 4.232  -1.249 C15 A1A1O 20 
A1A1O C14 C18 C  0 1 N N N N N N ? ? ? 0.625  3.175  -1.253 C14 A1A1O 21 
A1A1O CL  CL1 CL 0 0 N N N N N N ? ? ? 5.608  -2.098 0.001  CL  A1A1O 22 
A1A1O C21 C19 C  0 1 Y N N N N N ? ? ? 3.874  -2.197 -0.002 C21 A1A1O 23 
A1A1O C20 C20 C  0 1 Y N N N N N ? ? ? 3.102  -1.036 -0.001 C20 A1A1O 24 
A1A1O C   C21 C  0 1 N N N N N N ? ? ? 3.709  0.306  0.004  C   A1A1O 25 
A1A1O C22 C22 C  0 1 Y N N N N N ? ? ? 3.247  -3.426 -0.006 C22 A1A1O 26 
A1A1O C23 C23 C  0 1 Y N N N N N ? ? ? 1.862  -3.509 -0.003 C23 A1A1O 27 
A1A1O C24 C24 C  0 1 Y N N N N N ? ? ? 1.088  -2.367 -0.002 C24 A1A1O 28 
A1A1O C19 C25 C  0 1 Y N N N N N ? ? ? 1.701  -1.122 -0.001 C19 A1A1O 29 
A1A1O N   N3  N  0 1 N N N N N N ? ? ? 2.885  1.368  0.005  N   A1A1O 30 
A1A1O H1  H1  H  0 1 N N N N N N ? ? ? -1.194 -1.811 -0.000 H1  A1A1O 31 
A1A1O H2  H2  H  0 1 N N N N N N ? ? ? -3.411 -2.412 -0.002 H2  A1A1O 32 
A1A1O H3  H3  H  0 1 N N N N N N ? ? ? -5.151 -0.241 -1.264 H3  A1A1O 33 
A1A1O H4  H4  H  0 1 N N N N N N ? ? ? -4.129 -1.407 -2.139 H4  A1A1O 34 
A1A1O H5  H5  H  0 1 N N N N N N ? ? ? -6.503 -2.143 -2.089 H5  A1A1O 35 
A1A1O H6  H6  H  0 1 N N N N N N ? ? ? -5.454 -3.278 -1.207 H6  A1A1O 36 
A1A1O H7  H7  H  0 1 N N N N N N ? ? ? -7.103 -1.157 0.006  H7  A1A1O 37 
A1A1O H9  H9  H  0 1 N N N N N N ? ? ? -6.496 -2.150 2.095  H9  A1A1O 38 
A1A1O H10 H10 H  0 1 N N N N N N ? ? ? -5.449 -3.282 1.206  H10 A1A1O 39 
A1A1O H11 H11 H  0 1 N N N N N N ? ? ? -4.122 -1.414 2.139  H11 A1A1O 40 
A1A1O H12 H12 H  0 1 N N N N N N ? ? ? -5.146 -0.245 1.271  H12 A1A1O 41 
A1A1O H13 H13 H  0 1 N N N N N N ? ? ? -2.370 2.976  -0.015 H13 A1A1O 42 
A1A1O H14 H14 H  0 1 N N N N N N ? ? ? -4.146 1.266  -0.002 H14 A1A1O 43 
A1A1O H15 H15 H  0 1 N N N N N N ? ? ? -1.464 3.732  1.243  H15 A1A1O 44 
A1A1O H16 H16 H  0 1 N N N N N N ? ? ? -0.405 4.846  2.142  H16 A1A1O 45 
A1A1O H17 H17 H  0 1 N N N N N N ? ? ? 0.511  2.536  2.137  H17 A1A1O 46 
A1A1O H18 H18 H  0 1 N N N N N N ? ? ? 1.588  3.661  1.276  H18 A1A1O 47 
A1A1O H19 H19 H  0 1 N N N N N N ? ? ? -1.138 5.858  0.003  H19 A1A1O 48 
A1A1O H20 H20 H  0 1 N N N N N N ? ? ? 0.622  5.588  0.008  H20 A1A1O 49 
A1A1O H21 H21 H  0 1 N N N N N N ? ? ? -1.455 3.739  -1.251 H21 A1A1O 50 
A1A1O H22 H22 H  0 1 N N N N N N ? ? ? -0.391 4.858  -2.137 H22 A1A1O 51 
A1A1O H23 H23 H  0 1 N N N N N N ? ? ? 1.597  3.668  -1.264 H23 A1A1O 52 
A1A1O H24 H24 H  0 1 N N N N N N ? ? ? 0.525  2.547  -2.138 H24 A1A1O 53 
A1A1O H25 H25 H  0 1 N N N N N N ? ? ? 3.838  -4.330 -0.007 H25 A1A1O 54 
A1A1O H26 H26 H  0 1 N N N N N N ? ? ? 1.385  -4.478 -0.004 H26 A1A1O 55 
A1A1O H27 H27 H  0 1 N N N N N N ? ? ? 0.010  -2.442 -0.003 H27 A1A1O 56 
# 
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 
A1A1O C7  N2  SING N N 1  
A1A1O C7  C6  SING N N 2  
A1A1O N2  C8  SING N N 3  
A1A1O C8  C9  SING N N 4  
A1A1O C6  C5  SING N N 5  
A1A1O C5  C9  SING N N 6  
A1A1O C5  C4  SING N N 7  
A1A1O C23 C24 DOUB Y N 8  
A1A1O C23 C22 SING Y N 9  
A1A1O C24 C19 SING Y N 10 
A1A1O C22 C21 DOUB Y N 11 
A1A1O C4  C3  DOUB Y N 12 
A1A1O C4  C10 SING Y N 13 
A1A1O C3  C2  SING Y N 14 
A1A1O C10 C11 DOUB Y N 15 
A1A1O C19 N1  SING N N 16 
A1A1O C19 C20 DOUB Y N 17 
A1A1O C21 C20 SING Y N 18 
A1A1O C21 CL  SING N N 19 
A1A1O C2  N1  SING N N 20 
A1A1O C2  C12 DOUB Y N 21 
A1A1O N1  C1  SING N N 22 
A1A1O C20 C   SING N N 23 
A1A1O C11 C12 SING Y N 24 
A1A1O C12 C13 SING N N 25 
A1A1O C1  C13 SING N N 26 
A1A1O C1  N   DOUB N N 27 
A1A1O C   N   SING N N 28 
A1A1O C   O   DOUB N N 29 
A1A1O C13 C14 SING N N 30 
A1A1O C13 C18 SING N N 31 
A1A1O C14 C15 SING N N 32 
A1A1O C18 C17 SING N N 33 
A1A1O C15 C16 SING N N 34 
A1A1O C17 C16 SING N N 35 
A1A1O C3  H1  SING N N 36 
A1A1O C5  H2  SING N N 37 
A1A1O C6  H3  SING N N 38 
A1A1O C6  H4  SING N N 39 
A1A1O C7  H5  SING N N 40 
A1A1O C7  H6  SING N N 41 
A1A1O N2  H7  SING N N 42 
A1A1O C8  H9  SING N N 43 
A1A1O C8  H10 SING N N 44 
A1A1O C9  H11 SING N N 45 
A1A1O C9  H12 SING N N 46 
A1A1O C11 H13 SING N N 47 
A1A1O C10 H14 SING N N 48 
A1A1O C17 H15 SING N N 49 
A1A1O C17 H16 SING N N 50 
A1A1O C18 H17 SING N N 51 
A1A1O C18 H18 SING N N 52 
A1A1O C16 H19 SING N N 53 
A1A1O C16 H20 SING N N 54 
A1A1O C15 H21 SING N N 55 
A1A1O C15 H22 SING N N 56 
A1A1O C14 H23 SING N N 57 
A1A1O C14 H24 SING N N 58 
A1A1O C22 H25 SING N N 59 
A1A1O C23 H26 SING N N 60 
A1A1O C24 H27 SING N N 61 
# 
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 
A1A1O SMILES           ACDLabs              12.01 "Clc1cccc2c1C(=O)N=C1N2c2cc(ccc2C21CCCCC2)C1CCNCC1"                                                                                                  
A1A1O InChI            InChI                1.06  "InChI=1S/C25H26ClN3O/c26-19-5-4-6-20-22(19)23(30)28-24-25(11-2-1-3-12-25)18-8-7-17(15-21(18)29(20)24)16-9-13-27-14-10-16/h4-8,15-16,27H,1-3,9-14H2" 
A1A1O InChIKey         InChI                1.06  JKAGLEAKJQWJPR-UHFFFAOYSA-N                                                                                                                          
A1A1O SMILES_CANONICAL CACTVS               3.385 "Clc1cccc2N3c4cc(ccc4C5(CCCCC5)C3=NC(=O)c12)C6CCNCC6"                                                                                                
A1A1O SMILES           CACTVS               3.385 "Clc1cccc2N3c4cc(ccc4C5(CCCCC5)C3=NC(=O)c12)C6CCNCC6"                                                                                                
A1A1O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)Cl)C(=O)N=C3N2c4cc(ccc4C35CCCCC5)C6CCNCC6"                                                                                              
A1A1O SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)Cl)C(=O)N=C3N2c4cc(ccc4C35CCCCC5)C6CCNCC6"                                                                                              
# 
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 
A1A1O "SYSTEMATIC NAME" ACDLabs              12.01 "(12'S)-4'-chloro-10'-(piperidin-4-yl)-5'H-spiro[cyclohexane-1,7'-indolo[1,2-a]quinazolin]-5'-one" 
A1A1O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4'-chloranyl-10'-piperidin-4-yl-spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one"          
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A1O "Create component" 2024-08-12 RCSB 
A1A1O "Initial release"  2024-12-18 RCSB 
# 
