data_A1ABT
# 
_chem_comp.id                                    A1ABT 
_chem_comp.name                                  "(6aR,8R,12R,12aS)-5-methyl-5,6a,7,10,11,12a-hexahydro-6H,9H-pyrazolo[1',2':1,2]pyrazolo[4,3-c]quinolin-9-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-04 
_chem_comp.pdbx_modified_date                    2024-01-19 
_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                        243.304 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ABT 
_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        7GTO 
_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 
A1ABT C10  C1  C 0 1 N N N N N N -26.517 19.808 12.514 -2.859 -0.345 0.751  C10  A1ABT 1  
A1ABT C13  C2  C 0 1 Y N N N N N -21.838 20.512 11.916 1.035  -0.443 -0.685 C13  A1ABT 2  
A1ABT C15  C3  C 0 1 Y N N N N N -20.149 21.172 13.598 2.426  -2.307 -0.075 C15  A1ABT 3  
A1ABT C17  C4  C 0 1 Y N N N N N -20.204 22.292 11.454 3.029  -0.103 0.623  C17  A1ABT 4  
A1ABT C01  C5  C 0 1 N N N N N N -21.174 22.076 8.547  2.342  2.388  1.194  C01  A1ABT 5  
A1ABT C03  C6  C 0 1 N N N N N N -23.306 21.382 9.635  0.200  2.019  0.128  C03  A1ABT 6  
A1ABT C04  C7  C 0 1 N N R N N N -23.703 19.978 10.105 -0.459 1.545  -1.164 C04  A1ABT 7  
A1ABT C05  C8  C 0 1 N N N N N N -25.200 19.858 10.344 -2.001 1.543  -0.942 C05  A1ABT 8  
A1ABT C08  C9  C 0 1 N N N N N N -24.577 19.661 13.845 -1.064 -1.741 0.016  C08  A1ABT 9  
A1ABT C09  C10 C 0 1 N N N N N N -26.158 19.496 13.873 -2.330 -1.760 0.909  C09  A1ABT 10 
A1ABT C12  C11 C 0 1 N N S N N N -23.018 19.617 11.508 -0.186 0.050  -1.396 C12  A1ABT 11 
A1ABT C14  C12 C 0 1 Y N N N N N -21.242 20.367 13.194 1.308  -1.804 -0.709 C14  A1ABT 12 
A1ABT C16  C13 C 0 1 Y N N N N N -19.629 22.140 12.722 3.290  -1.458 0.591  C16  A1ABT 13 
A1ABT C18  C14 C 0 1 Y N N N N N -21.300 21.478 11.046 1.900  0.404  -0.011 C18  A1ABT 14 
A1ABT N02  N1  N 0 1 N N N N N N -21.872 21.635 9.766  1.646  1.777  0.053  N02  A1ABT 15 
A1ABT N06  N2  N 0 1 N N N N N N -25.343 19.624 11.730 -2.198 0.237  -0.266 N06  A1ABT 16 
A1ABT N07  N3  N 0 1 N N N N N N -24.197 19.219 12.458 -1.389 -0.652 -0.927 N07  A1ABT 17 
A1ABT O11  O1  O 0 1 N N N N N N -27.616 20.183 12.004 -3.729 0.168  1.422  O11  A1ABT 18 
A1ABT H151 H1  H 0 0 N N N N N N -19.715 21.042 14.579 2.626  -3.368 -0.099 H151 A1ABT 19 
A1ABT H171 H2  H 0 0 N N N N N N -19.812 23.036 10.777 3.702  0.564  1.140  H171 A1ABT 20 
A1ABT H012 H3  H 0 0 N N N N N N -20.108 22.233 8.770  2.057  1.874  2.111  H012 A1ABT 21 
A1ABT H013 H4  H 0 0 N N N N N N -21.276 21.306 7.768  3.420  2.303  1.049  H013 A1ABT 22 
A1ABT H011 H5  H 0 0 N N N N N N -21.617 23.018 8.192  2.067  3.440  1.266  H011 A1ABT 23 
A1ABT H032 H6  H 0 0 N N N N N N -23.851 22.123 10.239 0.017  3.086  0.261  H032 A1ABT 24 
A1ABT H031 H7  H 0 0 N N N N N N -23.588 21.492 8.577  -0.218 1.470  0.973  H031 A1ABT 25 
A1ABT H041 H8  H 0 0 N N N N N N -23.386 19.236 9.357  -0.168 2.159  -2.017 H041 A1ABT 26 
A1ABT H052 H9  H 0 0 N N N N N N -25.711 20.789 10.056 -2.305 2.368  -0.298 H052 A1ABT 27 
A1ABT H051 H10 H 0 0 N N N N N N -25.615 19.018 9.767  -2.534 1.576  -1.893 H051 A1ABT 28 
A1ABT H081 H11 H 0 0 N N N N N N -24.102 19.022 14.604 -0.176 -1.500 0.600  H081 A1ABT 29 
A1ABT H082 H12 H 0 0 N N N N N N -24.289 20.709 14.016 -0.940 -2.688 -0.508 H082 A1ABT 30 
A1ABT H092 H13 H 0 0 N N N N N N -26.621 20.200 14.580 -2.069 -1.963 1.947  H092 A1ABT 31 
A1ABT H091 H14 H 0 0 N N N N N N -26.448 18.468 14.137 -3.053 -2.488 0.541  H091 A1ABT 32 
A1ABT H121 H15 H 0 0 N N N N N N -22.537 18.651 11.297 -0.076 -0.131 -2.465 H121 A1ABT 33 
A1ABT H141 H16 H 0 0 N N N N N N -21.631 19.625 13.876 0.640  -2.475 -1.228 H141 A1ABT 34 
A1ABT H161 H17 H 0 0 N N N N N N -18.797 22.759 13.023 4.167  -1.853 1.083  H161 A1ABT 35 
# 
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 
A1ABT C01 N02  SING N N 1  
A1ABT C03 N02  SING N N 2  
A1ABT C03 C04  SING N N 3  
A1ABT N02 C18  SING N N 4  
A1ABT C04 C05  SING N N 5  
A1ABT C04 C12  SING N N 6  
A1ABT C05 N06  SING N N 7  
A1ABT C18 C17  DOUB Y N 8  
A1ABT C18 C13  SING Y N 9  
A1ABT C17 C16  SING Y N 10 
A1ABT C12 C13  SING N N 11 
A1ABT C12 N07  SING N N 12 
A1ABT N06 N07  SING N N 13 
A1ABT N06 C10  SING N N 14 
A1ABT C13 C14  DOUB Y N 15 
A1ABT O11 C10  DOUB N N 16 
A1ABT N07 C08  SING N N 17 
A1ABT C10 C09  SING N N 18 
A1ABT C16 C15  DOUB Y N 19 
A1ABT C14 C15  SING Y N 20 
A1ABT C08 C09  SING N N 21 
A1ABT C15 H151 SING N N 22 
A1ABT C17 H171 SING N N 23 
A1ABT C01 H012 SING N N 24 
A1ABT C01 H013 SING N N 25 
A1ABT C01 H011 SING N N 26 
A1ABT C03 H032 SING N N 27 
A1ABT C03 H031 SING N N 28 
A1ABT C04 H041 SING N N 29 
A1ABT C05 H052 SING N N 30 
A1ABT C05 H051 SING N N 31 
A1ABT C08 H081 SING N N 32 
A1ABT C08 H082 SING N N 33 
A1ABT C09 H092 SING N N 34 
A1ABT C09 H091 SING N N 35 
A1ABT C12 H121 SING N N 36 
A1ABT C14 H141 SING N N 37 
A1ABT C16 H161 SING N N 38 
# 
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 
A1ABT SMILES           ACDLabs              12.01 "O=C1CCN2C3c4ccccc4N(C)CC3CN12"                                                                                     
A1ABT InChI            InChI                1.06  "InChI=1S/C14H17N3O/c1-15-8-10-9-17-13(18)6-7-16(17)14(10)11-4-2-3-5-12(11)15/h2-5,10,14H,6-9H2,1H3/t10-,14+/m1/s1" 
A1ABT InChIKey         InChI                1.06  YMPPAOWOIQRIMM-YGRLFVJLSA-N                                                                                         
A1ABT SMILES_CANONICAL CACTVS               3.385 "CN1C[C@@H]2CN3N(CCC3=O)[C@@H]2c4ccccc14"                                                                           
A1ABT SMILES           CACTVS               3.385 "CN1C[CH]2CN3N(CCC3=O)[CH]2c4ccccc14"                                                                               
A1ABT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C[C@@H]2CN3C(=O)CCN3[C@@H]2c4c1cccc4"                                                                           
A1ABT SMILES           "OpenEye OEToolkits" 2.0.7 "CN1CC2CN3C(=O)CCN3C2c4c1cccc4"                                                                                     
# 
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 
A1ABT "SYSTEMATIC NAME" ACDLabs              12.01 "(6aR,8R,12R,12aS)-5-methyl-5,6a,7,10,11,12a-hexahydro-6H,9H-pyrazolo[1',2':1,2]pyrazolo[4,3-c]quinolin-9-one" 
A1ABT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S},10~{R})-8-methyl-8,12,16-triazatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-2,4,6-trien-13-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 
A1ABT "Create component" 2024-01-04 RCSB 
A1ABT "Initial release"  2024-01-24 RCSB 
# 
