data_Y9I
# 
_chem_comp.id                                    Y9I 
_chem_comp.name                                  "N-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-6-(5-methylpyrimidin-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H19 Cl N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-12 
_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                        378.858 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y9I 
_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        7G5Z 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
Y9I C10 C1  C  0 1 N N N N N N -13.550 4.237  45.348 -3.213 0.404  -0.265 C10 Y9I 1  
Y9I C15 C2  C  0 1 Y N N N N N -14.422 9.712  48.434 2.179  -0.073 1.090  C15 Y9I 2  
Y9I C16 C3  C  0 1 N N N N N N -14.099 10.951 49.244 3.626  0.220  1.401  C16 Y9I 3  
Y9I C18 C4  C  0 1 N N N N N N -12.079 9.920  48.515 3.536  -0.984 -0.596 C18 Y9I 4  
Y9I C19 C5  C  0 1 Y N N N N N -13.238 9.113  47.997 2.124  -0.789 -0.097 C19 Y9I 5  
Y9I C21 C6  C  0 1 Y N N N N N -11.962 11.934 49.828 5.608  -0.147 0.169  C21 Y9I 6  
Y9I C23 C7  C  0 1 Y N N N N N -9.905  12.966 49.979 7.588  -0.330 -0.990 C23 Y9I 7  
Y9I C24 C8  C  0 1 Y N N N N N -10.540 14.184 50.208 7.915  0.964  -0.612 C24 Y9I 8  
Y9I C25 C9  C  0 1 Y N N N N N -11.932 14.200 50.229 7.021  1.669  0.178  C25 Y9I 9  
Y9I C27 C10 C  0 1 N N N N N N -9.742  15.457 50.425 9.214  1.589  -1.052 C27 Y9I 10 
Y9I CL1 CL1 CL 0 0 N N N N N N -10.327 1.399  42.222 -8.330 1.927  -0.268 CL1 Y9I 11 
Y9I C2  C11 C  0 1 Y N N N N N -11.035 2.866  42.815 -7.055 0.750  -0.215 C2  Y9I 12 
Y9I C3  C12 C  0 1 Y N N N N N -11.973 2.805  43.834 -5.735 1.157  -0.266 C3  Y9I 13 
Y9I C4  C13 C  0 1 Y N N N N N -12.521 3.989  44.270 -4.715 0.221  -0.225 C4  Y9I 14 
Y9I C5  C14 C  0 1 Y N N N N N -12.136 5.177  43.698 -5.019 -1.125 -0.131 C5  Y9I 15 
Y9I C6  C15 C  0 1 Y N N N N N -11.197 5.207  42.684 -6.343 -1.531 -0.079 C6  Y9I 16 
Y9I C7  C16 C  0 1 Y N N N N N -10.647 4.048  42.253 -7.359 -0.597 -0.121 C7  Y9I 17 
Y9I C8  C17 C  0 1 N N N N N N -12.881 6.318  44.358 -3.743 -1.937 -0.102 C8  Y9I 18 
Y9I C9  C18 C  0 1 N N R N N N -13.323 5.714  45.710 -2.628 -0.926 0.253  C9  Y9I 19 
Y9I N11 N1  N  0 1 N N N N N N -14.534 6.349  46.215 -1.383 -1.257 -0.447 N11 Y9I 20 
Y9I C12 C19 C  0 1 Y N N N N N -14.461 7.508  46.941 -0.167 -0.852 0.076  C12 Y9I 21 
Y9I N13 N2  N  0 1 Y N N N N N -15.614 8.025  47.370 -0.148 -0.167 1.210  N13 Y9I 22 
Y9I C14 C20 C  0 1 Y N N N N N -15.621 9.140  48.087 0.998  0.235  1.738  C14 Y9I 23 
Y9I N17 N3  N  0 1 N N N N N N -12.679 10.744 49.620 4.412  -0.720 0.568  N17 Y9I 24 
Y9I N20 N4  N  0 1 Y N N N N N -13.274 8.005  47.260 0.948  -1.159 -0.572 N20 Y9I 25 
Y9I N22 N5  N  0 1 Y N N N N N -10.649 11.881 49.790 6.440  -0.849 -0.586 N22 Y9I 26 
Y9I N26 N6  N  0 1 Y N N N N N -12.592 13.075 50.046 5.890  1.091  0.547  N26 Y9I 27 
Y9I H35 H1  H  0 1 N N N N N N -14.569 4.076  44.966 -2.882 0.591  -1.287 H35 Y9I 28 
Y9I H34 H2  H  0 1 N N N N N N -13.377 3.586  46.217 -2.915 1.227  0.384  H34 Y9I 29 
Y9I H39 H3  H  0 1 N N N N N N -14.219 11.861 48.638 3.868  1.249  1.137  H39 Y9I 30 
Y9I H38 H4  H  0 1 N N N N N N -14.739 11.018 50.137 3.827  0.044  2.458  H38 Y9I 31 
Y9I H41 H5  H  0 1 N N N N N N -11.667 10.565 47.725 3.673  -2.007 -0.946 H41 Y9I 32 
Y9I H40 H6  H  0 1 N N N N N N -11.286 9.263  48.903 3.752  -0.279 -1.399 H40 Y9I 33 
Y9I H42 H7  H  0 1 N N N N N N -8.827  12.904 49.955 8.263  -0.906 -1.605 H42 Y9I 34 
Y9I H43 H8  H  0 1 N N N N N N -12.465 15.125 50.394 7.246  2.678  0.489  H43 Y9I 35 
Y9I H45 H9  H  0 1 N N N N N N -9.563  15.948 49.457 9.067  2.102  -2.002 H45 Y9I 36 
Y9I H46 H10 H  0 1 N N N N N N -10.306 16.136 51.082 9.545  2.305  -0.300 H46 Y9I 37 
Y9I H44 H11 H  0 1 N N N N N N -8.778  15.210 50.894 9.969  0.812  -1.171 H44 Y9I 38 
Y9I H28 H12 H  0 1 N N N N N N -12.263 1.861  44.270 -5.498 2.208  -0.340 H28 Y9I 39 
Y9I H29 H13 H  0 1 N N N N N N -10.905 6.147  42.240 -6.580 -2.582 -0.007 H29 Y9I 40 
Y9I H30 H14 H  0 1 N N N N N N -9.905  4.058  41.468 -8.389 -0.917 -0.081 H30 Y9I 41 
Y9I H31 H15 H  0 1 N N N N N N -12.221 7.185  44.510 -3.805 -2.714 0.660  H31 Y9I 42 
Y9I H32 H16 H  0 1 N N N N N N -13.752 6.621  43.758 -3.554 -2.380 -1.080 H32 Y9I 43 
Y9I H33 H17 H  0 1 N N N N N N -12.503 5.797  46.439 -2.469 -0.888 1.330  H33 Y9I 44 
Y9I H36 H18 H  0 1 N N N N N N -15.108 6.545  45.420 -1.412 -1.758 -1.276 H36 Y9I 45 
Y9I H37 H19 H  0 1 N N N N N N -16.554 9.591  48.393 1.009  0.795  2.662  H37 Y9I 46 
# 
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 
Y9I CL1 C2  SING N N 1  
Y9I C2  C3  DOUB Y N 2  
Y9I C2  C7  SING Y N 3  
Y9I C3  C4  SING Y N 4  
Y9I C4  C5  DOUB Y N 5  
Y9I C4  C10 SING N N 6  
Y9I C5  C6  SING Y N 7  
Y9I C5  C8  SING N N 8  
Y9I C6  C7  DOUB Y N 9  
Y9I C8  C9  SING N N 10 
Y9I C9  C10 SING N N 11 
Y9I C9  N11 SING N N 12 
Y9I N11 C12 SING N N 13 
Y9I C12 N13 DOUB Y N 14 
Y9I C12 N20 SING Y N 15 
Y9I N13 C14 SING Y N 16 
Y9I C14 C15 DOUB Y N 17 
Y9I C15 C16 SING N N 18 
Y9I C15 C19 SING Y N 19 
Y9I C16 N17 SING N N 20 
Y9I N17 C18 SING N N 21 
Y9I N17 C21 SING N N 22 
Y9I C18 C19 SING N N 23 
Y9I C19 N20 DOUB Y N 24 
Y9I C21 N22 DOUB Y N 25 
Y9I C21 N26 SING Y N 26 
Y9I N22 C23 SING Y N 27 
Y9I C23 C24 DOUB Y N 28 
Y9I C24 C25 SING Y N 29 
Y9I C24 C27 SING N N 30 
Y9I C25 N26 DOUB Y N 31 
Y9I C10 H35 SING N N 32 
Y9I C10 H34 SING N N 33 
Y9I C16 H39 SING N N 34 
Y9I C16 H38 SING N N 35 
Y9I C18 H41 SING N N 36 
Y9I C18 H40 SING N N 37 
Y9I C23 H42 SING N N 38 
Y9I C25 H43 SING N N 39 
Y9I C27 H45 SING N N 40 
Y9I C27 H46 SING N N 41 
Y9I C27 H44 SING N N 42 
Y9I C3  H28 SING N N 43 
Y9I C6  H29 SING N N 44 
Y9I C7  H30 SING N N 45 
Y9I C8  H31 SING N N 46 
Y9I C8  H32 SING N N 47 
Y9I C9  H33 SING N N 48 
Y9I N11 H36 SING N N 49 
Y9I C14 H37 SING N N 50 
# 
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 
Y9I SMILES           ACDLabs              12.01 "Clc1ccc2CC(Cc2c1)Nc1ncc2CN(Cc2n1)c1ncc(C)cn1"                                                                                                                     
Y9I InChI            InChI                1.06  "InChI=1S/C20H19ClN6/c1-12-7-23-20(24-8-12)27-10-15-9-22-19(26-18(15)11-27)25-17-5-13-2-3-16(21)4-14(13)6-17/h2-4,7-9,17H,5-6,10-11H2,1H3,(H,22,25,26)/t17-/m0/s1" 
Y9I InChIKey         InChI                1.06  UDSIBLYUVLTITO-KRWDZBQOSA-N                                                                                                                                        
Y9I SMILES_CANONICAL CACTVS               3.385 "Cc1cnc(nc1)N2Cc3cnc(N[C@@H]4Cc5ccc(Cl)cc5C4)nc3C2"                                                                                                                
Y9I SMILES           CACTVS               3.385 "Cc1cnc(nc1)N2Cc3cnc(N[CH]4Cc5ccc(Cl)cc5C4)nc3C2"                                                                                                                  
Y9I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cnc(nc1)N2Cc3cnc(nc3C2)N[C@@H]4Cc5ccc(cc5C4)Cl"                                                                                                                
Y9I SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cnc(nc1)N2Cc3cnc(nc3C2)NC4Cc5ccc(cc5C4)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 
Y9I "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-6-(5-methylpyrimidin-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine"         
Y9I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(2~{R})-5-chloranyl-2,3-dihydro-1~{H}-inden-2-yl]-6-(5-methylpyrimidin-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Y9I "Create component" 2023-06-12 RCSB 
Y9I "Initial release"  2024-12-18 RCSB 
# 
