data_A1A1P
# 
_chem_comp.id                                    A1A1P 
_chem_comp.name                                  "(12'R)-4'-chloro-9'-(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                     A1A1P 
_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 
A1A1P C2  C1  C  0 1 Y N N N N N ? ? ? -0.186 -0.428 0.005  C2  A1A1P 1  
A1A1P C1  C2  C  0 1 N N N N N N ? ? ? 1.446  1.160  0.005  C1  A1A1P 2  
A1A1P N2  N1  N  0 1 N N N N N N ? ? ? -6.928 -2.004 0.006  N2  A1A1P 3  
A1A1P C5  C3  C  0 1 Y N N N N N ? ? ? -2.963 -0.467 -0.006 C5  A1A1P 4  
A1A1P N1  N2  N  0 1 N N N N N N ? ? ? 1.192  -0.165 0.004  N1  A1A1P 5  
A1A1P C4  C4  C  0 1 Y N N N N N ? ? ? -2.253 -1.654 0.005  C4  A1A1P 6  
A1A1P C3  C5  C  0 1 Y N N N N N ? ? ? -0.873 -1.640 0.004  C3  A1A1P 7  
A1A1P CL  CL1 CL 0 0 N N N N N N ? ? ? 6.270  -0.861 -0.002 CL  A1A1P 8  
A1A1P C21 C6  C  0 1 Y N N N N N ? ? ? 4.642  -1.462 -0.001 C21 A1A1P 9  
A1A1P C20 C7  C  0 1 Y N N N N N ? ? ? 3.564  -0.577 0.002  C20 A1A1P 10 
A1A1P C   C8  C  0 1 N N N N N N ? ? ? 3.753  0.884  0.003  C   A1A1P 11 
A1A1P O   O1  O  0 1 N N N N N N ? ? ? 4.869  1.374  0.004  O   A1A1P 12 
A1A1P C22 C9  C  0 1 Y N N N N N ? ? ? 4.401  -2.821 -0.003 C22 A1A1P 13 
A1A1P C23 C10 C  0 1 Y N N N N N ? ? ? 3.100  -3.304 -0.003 C23 A1A1P 14 
A1A1P C24 C11 C  0 1 Y N N N N N ? ? ? 2.026  -2.439 -0.000 C24 A1A1P 15 
A1A1P C19 C12 C  0 1 Y N N N N N ? ? ? 2.248  -1.068 0.002  C19 A1A1P 16 
A1A1P C12 C13 C  0 1 Y N N N N N ? ? ? -0.910 0.756  -0.000 C12 A1A1P 17 
A1A1P C13 C14 C  0 1 N N N N N N ? ? ? 0.107  1.867  0.001  C13 A1A1P 18 
A1A1P C18 C15 C  0 1 N N N N N N ? ? ? -0.031 2.723  -1.255 C18 A1A1P 19 
A1A1P C17 C16 C  0 1 N N N N N N ? ? ? -1.397 3.414  -1.254 C17 A1A1P 20 
A1A1P C16 C17 C  0 1 N N N N N N ? ? ? -1.525 4.289  -0.006 C16 A1A1P 21 
A1A1P C15 C18 C  0 1 N N N N N N ? ? ? -1.404 3.417  1.245  C15 A1A1P 22 
A1A1P C14 C19 C  0 1 N N N N N N ? ? ? -0.038 2.725  1.254  C14 A1A1P 23 
A1A1P N   N3  N  0 1 N N N N N N ? ? ? 2.655  1.659  0.005  N   A1A1P 24 
A1A1P C11 C20 C  0 1 Y N N N N N ? ? ? -2.287 0.740  -0.006 C11 A1A1P 25 
A1A1P C6  C21 C  0 1 N N N N N N ? ? ? -4.470 -0.489 -0.005 C6  A1A1P 26 
A1A1P C10 C22 C  0 1 N N N N N N ? ? ? -4.970 -1.214 1.248  C10 A1A1P 27 
A1A1P C9  C23 C  0 1 N N N N N N ? ? ? -6.498 -1.286 1.212  C9  A1A1P 28 
A1A1P C8  C24 C  0 1 N N N N N N ? ? ? -6.499 -1.302 -1.211 C8  A1A1P 29 
A1A1P C7  C25 C  0 1 N N N N N N ? ? ? -4.971 -1.230 -1.248 C7  A1A1P 30 
A1A1P H2  H2  H  0 1 N N N N N N ? ? ? -7.927 -2.149 0.007  H2  A1A1P 31 
A1A1P H4  H4  H  0 1 N N N N N N ? ? ? -2.781 -2.596 0.014  H4  A1A1P 32 
A1A1P H5  H5  H  0 1 N N N N N N ? ? ? -0.324 -2.571 0.003  H5  A1A1P 33 
A1A1P H6  H6  H  0 1 N N N N N N ? ? ? 5.230  -3.513 -0.005 H6  A1A1P 34 
A1A1P H7  H7  H  0 1 N N N N N N ? ? ? 2.927  -4.370 -0.004 H7  A1A1P 35 
A1A1P H8  H8  H  0 1 N N N N N N ? ? ? 1.018  -2.825 -0.001 H8  A1A1P 36 
A1A1P H9  H9  H  0 1 N N N N N N ? ? ? 0.757  3.476  -1.269 H9  A1A1P 37 
A1A1P H10 H10 H  0 1 N N N N N N ? ? ? 0.055  2.090  -2.137 H10 A1A1P 38 
A1A1P H11 H11 H  0 1 N N N N N N ? ? ? -1.490 4.036  -2.145 H11 A1A1P 39 
A1A1P H12 H12 H  0 1 N N N N N N ? ? ? -2.185 2.661  -1.253 H12 A1A1P 40 
A1A1P H13 H13 H  0 1 N N N N N N ? ? ? -0.732 5.038  -0.004 H13 A1A1P 41 
A1A1P H14 H14 H  0 1 N N N N N N ? ? ? -2.494 4.787  -0.009 H14 A1A1P 42 
A1A1P H15 H15 H  0 1 N N N N N N ? ? ? -1.501 4.040  2.134  H15 A1A1P 43 
A1A1P H16 H16 H  0 1 N N N N N N ? ? ? -2.192 2.664  1.241  H16 A1A1P 44 
A1A1P H17 H17 H  0 1 N N N N N N ? ? ? 0.044  2.093  2.138  H17 A1A1P 45 
A1A1P H18 H18 H  0 1 N N N N N N ? ? ? 0.750  3.478  1.271  H18 A1A1P 46 
A1A1P H20 H20 H  0 1 N N N N N N ? ? ? -2.838 1.669  -0.010 H20 A1A1P 47 
A1A1P H21 H21 H  0 1 N N N N N N ? ? ? -4.849 0.532  -0.012 H21 A1A1P 48 
A1A1P H22 H22 H  0 1 N N N N N N ? ? ? -4.558 -2.223 1.274  H22 A1A1P 49 
A1A1P H23 H23 H  0 1 N N N N N N ? ? ? -4.652 -0.667 2.135  H23 A1A1P 50 
A1A1P H24 H24 H  0 1 N N N N N N ? ? ? -6.910 -0.277 1.200  H24 A1A1P 51 
A1A1P H25 H25 H  0 1 N N N N N N ? ? ? -6.857 -1.814 2.096  H25 A1A1P 52 
A1A1P H26 H26 H  0 1 N N N N N N ? ? ? -6.859 -1.841 -2.087 H26 A1A1P 53 
A1A1P H27 H27 H  0 1 N N N N N N ? ? ? -6.911 -0.293 -1.211 H27 A1A1P 54 
A1A1P H28 H28 H  0 1 N N N N N N ? ? ? -4.654 -0.695 -2.143 H28 A1A1P 55 
A1A1P H29 H29 H  0 1 N N N N N N ? ? ? -4.559 -2.239 -1.261 H29 A1A1P 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 
A1A1P C16 C17 SING N N 1  
A1A1P C16 C15 SING N N 2  
A1A1P C17 C18 SING N N 3  
A1A1P C15 C14 SING N N 4  
A1A1P C18 C13 SING N N 5  
A1A1P C14 C13 SING N N 6  
A1A1P O   C   DOUB N N 7  
A1A1P N   C   SING N N 8  
A1A1P N   C1  DOUB N N 9  
A1A1P C13 C1  SING N N 10 
A1A1P C13 C12 SING N N 11 
A1A1P C   C20 SING N N 12 
A1A1P C1  N1  SING N N 13 
A1A1P C12 C11 DOUB Y N 14 
A1A1P C12 C2  SING Y N 15 
A1A1P C11 C5  SING Y N 16 
A1A1P CL  C21 SING N N 17 
A1A1P C20 C21 SING Y N 18 
A1A1P C20 C19 DOUB Y N 19 
A1A1P N1  C2  SING N N 20 
A1A1P N1  C19 SING N N 21 
A1A1P C2  C3  DOUB Y N 22 
A1A1P C21 C22 DOUB Y N 23 
A1A1P C19 C24 SING Y N 24 
A1A1P C5  C6  SING N N 25 
A1A1P C5  C4  DOUB Y N 26 
A1A1P C6  C7  SING N N 27 
A1A1P C6  C10 SING N N 28 
A1A1P C7  C8  SING N N 29 
A1A1P C8  N2  SING N N 30 
A1A1P C3  C4  SING Y N 31 
A1A1P C10 C9  SING N N 32 
A1A1P C22 C23 SING Y N 33 
A1A1P C9  N2  SING N N 34 
A1A1P C24 C23 DOUB Y N 35 
A1A1P N2  H2  SING N N 36 
A1A1P C4  H4  SING N N 37 
A1A1P C3  H5  SING N N 38 
A1A1P C22 H6  SING N N 39 
A1A1P C23 H7  SING N N 40 
A1A1P C24 H8  SING N N 41 
A1A1P C18 H9  SING N N 42 
A1A1P C18 H10 SING N N 43 
A1A1P C17 H11 SING N N 44 
A1A1P C17 H12 SING N N 45 
A1A1P C16 H13 SING N N 46 
A1A1P C16 H14 SING N N 47 
A1A1P C15 H15 SING N N 48 
A1A1P C15 H16 SING N N 49 
A1A1P C14 H17 SING N N 50 
A1A1P C14 H18 SING N N 51 
A1A1P C11 H20 SING N N 52 
A1A1P C6  H21 SING N N 53 
A1A1P C10 H22 SING N N 54 
A1A1P C10 H23 SING N N 55 
A1A1P C9  H24 SING N N 56 
A1A1P C9  H25 SING N N 57 
A1A1P C8  H26 SING N N 58 
A1A1P C8  H27 SING N N 59 
A1A1P C7  H28 SING N N 60 
A1A1P C7  H29 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 
A1A1P SMILES           ACDLabs              12.01 "Clc1cccc2c1C(=O)N=C1N2c2ccc(cc2C21CCCCC2)C1CCNCC1"                                                                                                  
A1A1P InChI            InChI                1.06  "InChI=1S/C25H26ClN3O/c26-19-5-4-6-21-22(19)23(30)28-24-25(11-2-1-3-12-25)18-15-17(7-8-20(18)29(21)24)16-9-13-27-14-10-16/h4-8,15-16,27H,1-3,9-14H2" 
A1A1P InChIKey         InChI                1.06  MEFDDENEEVLEBY-UHFFFAOYSA-N                                                                                                                          
A1A1P SMILES_CANONICAL CACTVS               3.385 "Clc1cccc2N3c4ccc(cc4C5(CCCCC5)C3=NC(=O)c12)C6CCNCC6"                                                                                                
A1A1P SMILES           CACTVS               3.385 "Clc1cccc2N3c4ccc(cc4C5(CCCCC5)C3=NC(=O)c12)C6CCNCC6"                                                                                                
A1A1P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)Cl)C(=O)N=C3N2c4ccc(cc4C35CCCCC5)C6CCNCC6"                                                                                              
A1A1P SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)Cl)C(=O)N=C3N2c4ccc(cc4C35CCCCC5)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 
A1A1P "SYSTEMATIC NAME" ACDLabs              12.01 "(12'R)-4'-chloro-9'-(piperidin-4-yl)-5'H-spiro[cyclohexane-1,7'-indolo[1,2-a]quinazolin]-5'-one" 
A1A1P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4'-chloranyl-9'-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 
A1A1P "Create component" 2024-08-12 RCSB 
A1A1P "Initial release"  2024-12-18 RCSB 
# 
