data_A1AJI
# 
_chem_comp.id                                    A1AJI 
_chem_comp.name                                  "(2S,3S)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methyloxolane-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-03 
_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                        274.318 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJI 
_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        7GZ3 
_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 
A1AJI N1  N1  N 0 1 Y N N N N N 0.647  14.448 -0.139 -0.446 -1.889 -0.015 N1  A1AJI 1  
A1AJI N3  N2  N 0 1 Y N N N N N -3.034 15.322 1.265  -4.191 -0.347 0.149  N3  A1AJI 2  
A1AJI C4  C1  C 0 1 N N R N N N -0.042 12.719 -4.194 2.808  0.786  -0.582 C4  A1AJI 3  
A1AJI C5  C2  C 0 1 N N N N N N 0.036  12.856 -2.693 1.661  -0.169 -0.381 C5  A1AJI 4  
A1AJI C6  C3  C 0 1 Y N N N N N -0.410 14.499 -0.951 -0.660 -0.583 -0.134 C6  A1AJI 5  
A1AJI C7  C4  C 0 1 Y N N N N N 0.430  14.682 1.158  -1.449 -2.730 0.161  C7  A1AJI 6  
A1AJI C8  C5  C 0 1 Y N N N N N -1.739 15.026 0.912  -3.018 -1.049 0.120  C8  A1AJI 7  
A1AJI C10 C6  C 0 1 Y N N N N N -3.008 15.027 -0.978 -2.621 1.195  -0.150 C10 A1AJI 8  
A1AJI C13 C7  C 0 1 N N N N N N -5.255 15.599 0.192  -4.992 2.072  -0.036 C13 A1AJI 9  
A1AJI O1  O1  O 0 1 N N N N N N 0.362  11.921 -1.960 1.873  -1.358 -0.274 O1  A1AJI 10 
A1AJI C3  C8  C 0 1 N N N N N N -1.008 11.613 -4.679 3.906  0.138  -1.454 C3  A1AJI 11 
A1AJI C2  C9  C 0 1 N N N N N N -0.220 10.933 -5.771 5.148  0.109  -0.535 C2  A1AJI 12 
A1AJI O   O2  O 0 1 N N N N N N 1.155  11.173 -5.487 4.614  0.135  0.807  O   A1AJI 13 
A1AJI C1  C10 C 0 1 N N R N N N 1.264  12.501 -4.953 3.514  1.075  0.762  C1  A1AJI 14 
A1AJI C   C11 C 0 1 N N N N N N 2.536  12.660 -4.155 2.557  0.832  1.930  C   A1AJI 15 
A1AJI N   N3  N 0 1 N N N N N N -0.281 14.082 -2.259 0.398  0.298  -0.320 N   A1AJI 16 
A1AJI C9  C12 C 0 1 Y N N N N N -1.673 14.827 -0.479 -1.980 -0.116 -0.068 C9  A1AJI 17 
A1AJI C11 C13 C 0 1 N N N N N N -3.455 14.988 -2.414 -1.933 2.521  -0.350 C11 A1AJI 18 
A1AJI C12 C14 C 0 1 Y N N N N N -3.791 15.320 0.114  -3.942 0.991  -0.014 C12 A1AJI 19 
A1AJI N2  N4  N 0 1 Y N N N N N -0.716 14.943 1.779  -2.702 -2.338 0.229  N2  A1AJI 20 
A1AJI H2  H1  H 0 1 N N N N N N -3.367 15.506 2.190  -5.071 -0.738 0.266  H2  A1AJI 21 
A1AJI H1  H2  H 0 1 N N N N N N -0.457 13.666 -4.568 2.457  1.713  -1.036 H1  A1AJI 22 
A1AJI H11 H3  H 0 1 N N N N N N 1.306  14.656 1.789  -1.230 -3.784 0.252  H11 A1AJI 23 
A1AJI H16 H4  H 0 1 N N N N N N -5.801 14.656 0.341  -5.156 2.440  0.977  H16 A1AJI 24 
A1AJI H17 H5  H 0 1 N N N N N N -5.455 16.276 1.036  -4.656 2.892  -0.670 H17 A1AJI 25 
A1AJI H15 H6  H 0 1 N N N N N N -5.588 16.072 -0.744 -5.923 1.665  -0.430 H15 A1AJI 26 
A1AJI H8  H7  H 0 1 N N N N N N -1.939 12.046 -5.074 3.619  -0.874 -1.740 H8  A1AJI 27 
A1AJI H9  H8  H 0 1 N N N N N N -1.246 10.911 -3.866 4.098  0.744  -2.340 H9  A1AJI 28 
A1AJI H6  H9  H 0 1 N N N N N N -0.485 11.356 -6.751 5.719  -0.805 -0.698 H6  A1AJI 29 
A1AJI H7  H10 H 0 1 N N N N N N -0.425 9.852  -5.771 5.773  0.984  -0.714 H7  A1AJI 30 
A1AJI H   H11 H 0 1 N N N N N N 1.293  13.220 -5.785 3.888  2.099  0.783  H   A1AJI 31 
A1AJI H3  H12 H 0 1 N N N N N N 2.595  13.684 -3.758 3.063  1.063  2.868  H3  A1AJI 32 
A1AJI H5  H13 H 0 1 N N N N N N 2.537  11.943 -3.321 1.682  1.473  1.823  H5  A1AJI 33 
A1AJI H4  H14 H 0 1 N N N N N N 3.403  12.469 -4.805 2.245  -0.212 1.933  H4  A1AJI 34 
A1AJI H10 H15 H 0 1 N N N N N N -0.443 14.774 -2.963 0.228  1.249  -0.405 H10 A1AJI 35 
A1AJI H13 H16 H 0 1 N N N N N N -3.774 13.967 -2.672 -1.856 2.733  -1.416 H13 A1AJI 36 
A1AJI H14 H17 H 0 1 N N N N N N -4.297 15.682 -2.555 -2.510 3.307  0.136  H14 A1AJI 37 
A1AJI H12 H18 H 0 1 N N N N N N -2.621 15.287 -3.066 -0.934 2.481  0.086  H12 A1AJI 38 
# 
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 
A1AJI C   C1  SING N N 1  
A1AJI C1  O   SING N N 2  
A1AJI O   C2  SING N N 3  
A1AJI C2  C3  SING N N 4  
A1AJI C3  C4  SING N N 5  
A1AJI C1  C4  SING N N 6  
A1AJI C4  C5  SING N N 7  
A1AJI N   C5  SING N N 8  
A1AJI C6  N   SING N N 9  
A1AJI C6  N1  DOUB Y N 10 
A1AJI N1  C7  SING Y N 11 
A1AJI C7  N2  DOUB Y N 12 
A1AJI N2  C8  SING Y N 13 
A1AJI C8  C9  DOUB Y N 14 
A1AJI C9  C6  SING Y N 15 
A1AJI C10 C9  SING Y N 16 
A1AJI C11 C10 SING N N 17 
A1AJI C12 C10 DOUB Y N 18 
A1AJI C13 C12 SING N N 19 
A1AJI N3  C12 SING Y N 20 
A1AJI C8  N3  SING Y N 21 
A1AJI C5  O1  DOUB N N 22 
A1AJI N3  H2  SING N N 23 
A1AJI C4  H1  SING N N 24 
A1AJI C7  H11 SING N N 25 
A1AJI C13 H16 SING N N 26 
A1AJI C13 H17 SING N N 27 
A1AJI C13 H15 SING N N 28 
A1AJI C3  H8  SING N N 29 
A1AJI C3  H9  SING N N 30 
A1AJI C2  H6  SING N N 31 
A1AJI C2  H7  SING N N 32 
A1AJI C1  H   SING N N 33 
A1AJI C   H3  SING N N 34 
A1AJI C   H5  SING N N 35 
A1AJI C   H4  SING N N 36 
A1AJI N   H10 SING N N 37 
A1AJI C11 H13 SING N N 38 
A1AJI C11 H14 SING N N 39 
A1AJI C11 H12 SING N N 40 
# 
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 
A1AJI SMILES           ACDLabs              12.01 "CC1OCCC1C(=O)Nc1ncnc2[NH]c(C)c(C)c21"                                                                                                   
A1AJI InChI            InChI                1.06  "InChI=1S/C14H18N4O2/c1-7-8(2)17-12-11(7)13(16-6-15-12)18-14(19)10-4-5-20-9(10)3/h6,9-10H,4-5H2,1-3H3,(H2,15,16,17,18,19)/t9-,10-/m0/s1" 
A1AJI InChIKey         InChI                1.06  PQZYWGWWDMSQJB-UWVGGRQHSA-N                                                                                                              
A1AJI SMILES_CANONICAL CACTVS               3.385 "C[C@H]1OCC[C@H]1C(=O)Nc2ncnc3[nH]c(C)c(C)c23"                                                                                           
A1AJI SMILES           CACTVS               3.385 "C[CH]1OCC[CH]1C(=O)Nc2ncnc3[nH]c(C)c(C)c23"                                                                                             
A1AJI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c([nH]c2c1c(ncn2)NC(=O)[C@@H]3CCO[C@@H]3C)C"                                                                                         
A1AJI SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c([nH]c2c1c(ncn2)NC(=O)C3CCOC3C)C"                                                                                                   
# 
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 
A1AJI "SYSTEMATIC NAME" ACDLabs              12.01 "(2S,3S)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methyloxolane-3-carboxamide"              
A1AJI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},3~{R})-~{N}-(5,6-dimethyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methyl-oxolane-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AJI "Create component" 2024-04-03 RCSB 
A1AJI "Initial release"  2024-05-15 RCSB 
# 
