data_A1AMI
# 
_chem_comp.id                                    A1AMI 
_chem_comp.name                                  "(4S)-6-{(1S)-1-[(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-2,3-dihydro-4H-1,4lambda~4~-benzoxathiin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H22 N4 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-11 
_chem_comp.pdbx_modified_date                    2024-05-10 
_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                        358.458 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AMI 
_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        7H0G 
_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 
A1AMI C10  C1  C 0 1 Y N N N N N 5.550  3.227 46.686 -5.087 0.380  0.713  C10  A1AMI 1  
A1AMI C13  C2  C 0 1 N N N N N N 5.568  2.263 48.738 -3.977 2.158  -0.357 C13  A1AMI 2  
A1AMI C15  C3  C 0 1 Y N N N N N 1.136  4.590 49.833 0.817  -0.091 -0.443 C15  A1AMI 3  
A1AMI C17  C4  C 0 1 Y N N N N N 0.418  6.797 50.420 2.175  1.682  -1.299 C17  A1AMI 4  
A1AMI C20  C5  C 0 1 Y N N N N N 1.747  4.458 51.095 1.884  -0.536 0.314  C20  A1AMI 5  
A1AMI C24  C6  C 0 1 N N N N N N 1.005  7.489 54.074 5.415  1.881  0.353  C24  A1AMI 6  
A1AMI C01  C7  C 0 1 N N N N N N 0.353  1.112 48.193 0.508  -2.751 -1.603 C01  A1AMI 7  
A1AMI C02  C8  C 0 1 N N N N N N 0.157  2.316 49.124 -0.633 -1.731 -1.607 C02  A1AMI 8  
A1AMI C03  C9  C 0 1 N N N N N N -1.289 2.795 49.109 -1.974 -2.466 -1.553 C03  A1AMI 9  
A1AMI C04  C10 C 0 1 N N S N N N 1.134  3.454 48.804 -0.503 -0.816 -0.389 C04  A1AMI 10 
A1AMI N05  N1  N 0 1 N N N N N N 2.488  2.928 48.751 -1.596 0.161  -0.393 N05  A1AMI 11 
A1AMI C06  C11 C 0 1 Y N N N N N 3.374  3.286 47.678 -2.825 -0.173 0.155  C06  A1AMI 12 
A1AMI N07  N2  N 0 1 Y N N N N N 2.951  3.922 46.569 -3.026 -1.378 0.688  N07  A1AMI 13 
A1AMI C08  C12 C 0 1 Y N N N N N 3.796  4.195 45.559 -4.194 -1.693 1.209  C08  A1AMI 14 
A1AMI N09  N3  N 0 1 Y N N N N N 5.082  3.866 45.583 -5.204 -0.850 1.228  N09  A1AMI 15 
A1AMI N11  N4  N 0 1 N N N N N N 6.809  2.798 46.967 -6.011 1.406  0.638  N11  A1AMI 16 
A1AMI C12  C13 C 0 1 N N N N N N 6.840  2.218 48.172 -5.419 2.576  -0.018 C12  A1AMI 17 
A1AMI C14  C14 C 0 1 Y N N N N N 4.749  2.927 47.756 -3.869 0.743  0.157  C14  A1AMI 18 
A1AMI C16  C15 C 0 1 Y N N N N N 0.448  5.778 49.501 0.965  1.025  -1.245 C16  A1AMI 19 
A1AMI C18  C16 C 0 1 Y N N N N N 1.043  6.652 51.632 3.261  1.233  -0.544 C18  A1AMI 20 
A1AMI C19  C17 C 0 1 Y N N N N N 1.722  5.476 52.056 3.098  0.126  0.269  C19  A1AMI 21 
A1AMI S21  S1  S 0 1 N N S N N N 2.566  5.367 53.538 4.424  -0.461 1.278  S21  A1AMI 22 
A1AMI O22  O1  O 0 1 N N N N N N 3.927  5.740 53.196 4.503  -1.837 0.934  O22  A1AMI 23 
A1AMI C23  C18 C 0 1 N N N N N N 2.258  6.702 54.452 5.850  0.423  0.576  C23  A1AMI 24 
A1AMI O25  O2  O 0 1 N N N N N N 0.903  7.864 52.585 4.422  1.915  -0.660 O25  A1AMI 25 
A1AMI H1   H1  H 0 1 N N N N N N 5.194  1.247 48.931 -3.815 2.189  -1.434 H1   A1AMI 26 
A1AMI H131 H2  H 0 0 N N N N N N 5.583  2.833 49.679 -3.263 2.803  0.154  H131 A1AMI 27 
A1AMI H171 H3  H 0 0 N N N N N N -0.100 7.716 50.188 2.285  2.551  -1.930 H171 A1AMI 28 
A1AMI H201 H4  H 0 0 N N N N N N 2.255  3.535 51.331 1.770  -1.406 0.944  H201 A1AMI 29 
A1AMI H242 H5  H 0 0 N N N N N N 0.127  6.880 54.334 5.006  2.285  1.279  H242 A1AMI 30 
A1AMI H241 H6  H 0 0 N N N N N N 0.994  8.418 54.662 6.275  2.475  0.044  H241 A1AMI 31 
A1AMI H013 H7  H 0 0 N N N N N N 1.404  0.790 48.225 0.416  -3.403 -2.471 H013 A1AMI 32 
A1AMI H012 H8  H 0 0 N N N N N N -0.294 0.285 48.522 1.463  -2.227 -1.642 H012 A1AMI 33 
A1AMI H011 H9  H 0 0 N N N N N N 0.089  1.397 47.164 0.458  -3.348 -0.693 H011 A1AMI 34 
A1AMI H021 H10 H 0 0 N N N N N N 0.378  1.975 50.146 -0.583 -1.134 -2.518 H021 A1AMI 35 
A1AMI H031 H11 H 0 0 N N N N N N -1.397 3.657 49.784 -2.024 -3.064 -0.642 H031 A1AMI 36 
A1AMI H033 H12 H 0 0 N N N N N N -1.566 3.093 48.087 -2.787 -1.740 -1.556 H033 A1AMI 37 
A1AMI H032 H13 H 0 0 N N N N N N -1.948 1.981 49.445 -2.066 -3.119 -2.421 H032 A1AMI 38 
A1AMI H041 H14 H 0 0 N N N N N N 0.867  3.875 47.823 -0.553 -1.413 0.522  H041 A1AMI 39 
A1AMI H051 H15 H 0 0 N N N N N N 2.407  1.931 48.733 -1.459 1.040  -0.779 H051 A1AMI 40 
A1AMI H081 H16 H 0 0 N N N N N N 3.411  4.705 44.689 -4.327 -2.677 1.634  H081 A1AMI 41 
A1AMI H111 H17 H 0 0 N N N N N N 7.095  2.136 46.274 -6.921 1.358  0.972  H111 A1AMI 42 
A1AMI H2   H18 H 0 1 N N N N N N 7.159  1.170 48.067 -5.417 3.432  0.656  H2   A1AMI 43 
A1AMI H121 H19 H 0 0 N N N N N N 7.549  2.754 48.820 -5.969 2.813  -0.929 H121 A1AMI 44 
A1AMI H161 H20 H 0 0 N N N N N N -0.044 5.882 48.545 0.131  1.381  -1.832 H161 A1AMI 45 
A1AMI H231 H21 H 0 0 N N N N N N 2.151  6.378 55.498 6.136  -0.028 -0.374 H231 A1AMI 46 
A1AMI H232 H22 H 0 0 N N N N N N 3.121  7.378 54.364 6.688  0.388  1.272  H232 A1AMI 47 
# 
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 
A1AMI C02 C01  SING N N 1  
A1AMI C03 C02  SING N N 2  
A1AMI C04 C02  SING N N 3  
A1AMI C06 N05  SING N N 4  
A1AMI N07 C06  DOUB Y N 5  
A1AMI C08 N07  SING Y N 6  
A1AMI N09 C08  DOUB Y N 7  
A1AMI C10 N09  SING Y N 8  
A1AMI N11 C10  SING N N 9  
A1AMI C12 N11  SING N N 10 
A1AMI C13 C12  SING N N 11 
A1AMI C14 C13  SING N N 12 
A1AMI N05 C04  SING N N 13 
A1AMI C15 C04  SING N N 14 
A1AMI C16 C15  DOUB Y N 15 
A1AMI C17 C16  SING Y N 16 
A1AMI C18 C17  DOUB Y N 17 
A1AMI C19 C18  SING Y N 18 
A1AMI C20 C19  DOUB Y N 19 
A1AMI S21 C19  SING N N 20 
A1AMI O22 S21  DOUB N N 21 
A1AMI C23 S21  SING N N 22 
A1AMI C24 C23  SING N N 23 
A1AMI O25 C24  SING N N 24 
A1AMI C06 C14  SING Y N 25 
A1AMI C10 C14  DOUB Y N 26 
A1AMI C15 C20  SING Y N 27 
A1AMI C18 O25  SING N N 28 
A1AMI C13 H1   SING N N 29 
A1AMI C13 H131 SING N N 30 
A1AMI C17 H171 SING N N 31 
A1AMI C20 H201 SING N N 32 
A1AMI C24 H242 SING N N 33 
A1AMI C24 H241 SING N N 34 
A1AMI C01 H013 SING N N 35 
A1AMI C01 H012 SING N N 36 
A1AMI C01 H011 SING N N 37 
A1AMI C02 H021 SING N N 38 
A1AMI C03 H031 SING N N 39 
A1AMI C03 H033 SING N N 40 
A1AMI C03 H032 SING N N 41 
A1AMI C04 H041 SING N N 42 
A1AMI N05 H051 SING N N 43 
A1AMI C08 H081 SING N N 44 
A1AMI N11 H111 SING N N 45 
A1AMI C12 H2   SING N N 46 
A1AMI C12 H121 SING N N 47 
A1AMI C16 H161 SING N N 48 
A1AMI C23 H231 SING N N 49 
A1AMI C23 H232 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 
A1AMI SMILES           ACDLabs              12.01 "CC(C)C(Nc1ncnc2NCCc21)c1ccc2OCCS(=O)c2c1"                                                                                                                      
A1AMI InChI            InChI                1.06  "InChI=1S/C18H22N4O2S/c1-11(2)16(22-18-13-5-6-19-17(13)20-10-21-18)12-3-4-14-15(9-12)25(23)8-7-24-14/h3-4,9-11,16H,5-8H2,1-2H3,(H2,19,20,21,22)/t16?,25-/m0/s1" 
A1AMI InChIKey         InChI                1.06  FJVNBBKEGGOLRS-JIKORUOASA-N                                                                                                                                     
A1AMI SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H](Nc1ncnc2NCCc12)c3ccc4OCC[S@](=O)c4c3"                                                                                                               
A1AMI SMILES           CACTVS               3.385 "CC(C)[CH](Nc1ncnc2NCCc12)c3ccc4OCC[S](=O)c4c3"                                                                                                                 
A1AMI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](c1ccc2c(c1)[S@@](=O)CCO2)Nc3c4c(ncn3)NCC4"                                                                                                         
A1AMI SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(c1ccc2c(c1)S(=O)CCO2)Nc3c4c(ncn3)NCC4"                                                                                                                  
# 
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 
A1AMI "SYSTEMATIC NAME" ACDLabs              12.01 "(4S)-6-{(1S)-1-[(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-2,3-dihydro-4H-1,4lambda~4~-benzoxathiin-4-one"                  
A1AMI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{S})-2-methyl-1-[(4~{S})-4-oxidanylidene-2,3-dihydro-1,4$l^{4}-benzoxathiin-6-yl]propyl]-6,7-dihydro-5~{H}-pyrrolo[2,3-d]pyrimidin-4-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 
A1AMI "Create component" 2024-04-11 RCSB 
A1AMI "Initial release"  2024-05-15 RCSB 
# 
