data_A1AJL
# 
_chem_comp.id                                    A1AJL 
_chem_comp.name                                  "(3R)-3-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)pyrrolidine-3-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H14 N4 O4" 
_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                        290.275 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJL 
_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        7GZ6 
_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 
A1AJL N1  N1  N 0 1 Y N N N N N -3.889 15.431 -3.854 1.686  -1.437 -0.254 N1  A1AJL 1  
A1AJL N3  N2  N 0 1 Y N N N N N -5.344 15.407 -0.077 5.334  0.273  0.214  N3  A1AJL 2  
A1AJL C4  C1  C 0 1 N N N N N N -1.808 13.427 -4.405 -0.910 -1.184 -0.465 C4  A1AJL 3  
A1AJL C5  C2  C 0 1 N N N N N N -1.587 15.510 -3.050 0.632  0.771  -0.166 C5  A1AJL 4  
A1AJL C6  C3  C 0 1 Y N N N N N -3.071 15.473 -2.783 1.817  -0.117 -0.133 C6  A1AJL 5  
A1AJL C7  C4  C 0 1 Y N N N N N -5.201 15.364 -3.612 2.737  -2.230 -0.224 C7  A1AJL 6  
A1AJL C8  C5  C 0 1 Y N N N N N -4.991 15.386 -1.395 4.205  -0.484 0.051  C8  A1AJL 7  
A1AJL C10 C6  C 0 1 Y N N N N N -3.107 15.528 -0.142 3.670  1.746  0.185  C10 A1AJL 8  
A1AJL O3  O1  O 0 1 N N N N N N -0.912 16.381 -2.508 0.770  1.974  -0.055 O3  A1AJL 9  
A1AJL N   N3  N 0 1 N N N N N N -1.036 14.538 -3.812 -0.600 0.246  -0.320 N   A1AJL 10 
A1AJL C3  C7  C 0 1 N N N N N N -0.741 12.500 -4.974 -2.443 -1.310 -0.586 C3  A1AJL 11 
A1AJL C12 C8  C 0 1 N N N N N N 0.393  14.356 -4.069 -1.860 1.010  -0.370 C12 A1AJL 12 
A1AJL C1  C9  C 0 1 N N R N N N 0.495  12.825 -4.152 -2.952 0.003  0.065  C1  A1AJL 13 
A1AJL C2  C10 C 0 1 N N N N N N 0.540  12.147 -2.786 -4.299 0.393  -0.488 C2  A1AJL 14 
A1AJL O2  O2  O 0 1 N N N N N N 0.927  12.841 -1.758 -5.121 1.171  0.234  O2  A1AJL 15 
A1AJL O1  O3  O 0 1 N N N N N N 0.282  10.964 -2.723 -4.638 0.007  -1.581 O1  A1AJL 16 
A1AJL O   O4  O 0 1 N N N N N N 1.667  12.426 -4.863 -3.001 -0.117 1.489  O   A1AJL 17 
A1AJL C   C11 C 0 1 N N N N N N 2.918  12.756 -4.253 -3.914 -1.112 1.957  C   A1AJL 18 
A1AJL C11 C12 C 0 1 Y N N N N N -3.593 15.465 -1.478 3.108  0.410  0.026  C11 A1AJL 19 
A1AJL C9  C13 C 0 1 Y N N N N N -4.194 15.492 0.670  5.003  1.599  0.292  C9  A1AJL 20 
A1AJL N2  N4  N 0 1 Y N N N N N -5.830 15.323 -2.439 3.967  -1.782 -0.077 N2  A1AJL 21 
A1AJL H   H1  H 0 1 N N N N N N -6.276 15.367 0.282  6.237  -0.079 0.266  H   A1AJL 22 
A1AJL H7  H2  H 0 1 N N N N N N -2.472 13.794 -5.201 -0.433 -1.576 -1.364 H7  A1AJL 23 
A1AJL H8  H3  H 0 1 N N N N N N -2.405 12.912 -3.638 -0.558 -1.730 0.410  H8  A1AJL 24 
A1AJL H9  H4  H 0 1 N N N N N N -5.837 15.340 -4.485 2.584  -3.294 -0.326 H9  A1AJL 25 
A1AJL H11 H5  H 0 1 N N N N N N -2.074 15.592 0.166  3.121  2.676  0.212  H11 A1AJL 26 
A1AJL H5  H6  H 0 1 N N N N N N -0.569 12.708 -6.040 -2.744 -1.363 -1.633 H5  A1AJL 27 
A1AJL H6  H7  H 0 1 N N N N N N -1.030 11.446 -4.848 -2.802 -2.181 -0.038 H6  A1AJL 28 
A1AJL H12 H8  H 0 1 N N N N N N 0.695  14.831 -5.014 -1.821 1.851  0.323  H12 A1AJL 29 
A1AJL H13 H9  H 0 1 N N N N N N 1.004  14.756 -3.246 -2.049 1.364  -1.383 H13 A1AJL 30 
A1AJL H4  H10 H 0 1 N N N N N N 0.967  12.279 -0.993 -5.974 1.395  -0.162 H4  A1AJL 31 
A1AJL H2  H11 H 0 1 N N N N N N 3.742  12.400 -4.889 -4.900 -0.929 1.532  H2  A1AJL 32 
A1AJL H1  H12 H 0 1 N N N N N N 2.991  13.847 -4.134 -3.564 -2.099 1.653  H1  A1AJL 33 
A1AJL H3  H13 H 0 1 N N N N N N 2.983  12.275 -3.266 -3.973 -1.068 3.045  H3  A1AJL 34 
A1AJL H10 H14 H 0 1 N N N N N N -4.160 15.525 1.749  5.707  2.407  0.421  H10 A1AJL 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 
A1AJL C   O   SING N N 1  
A1AJL O   C1  SING N N 2  
A1AJL C2  C1  SING N N 3  
A1AJL O1  C2  DOUB N N 4  
A1AJL O2  C2  SING N N 5  
A1AJL C1  C3  SING N N 6  
A1AJL C3  C4  SING N N 7  
A1AJL C4  N   SING N N 8  
A1AJL N   C5  SING N N 9  
A1AJL C5  O3  DOUB N N 10 
A1AJL C6  C5  SING N N 11 
A1AJL C6  N1  DOUB Y N 12 
A1AJL N1  C7  SING Y N 13 
A1AJL C7  N2  DOUB Y N 14 
A1AJL N2  C8  SING Y N 15 
A1AJL C8  N3  SING Y N 16 
A1AJL N3  C9  SING Y N 17 
A1AJL C9  C10 DOUB Y N 18 
A1AJL C10 C11 SING Y N 19 
A1AJL C11 C6  SING Y N 20 
A1AJL C8  C11 DOUB Y N 21 
A1AJL C12 N   SING N N 22 
A1AJL C1  C12 SING N N 23 
A1AJL N3  H   SING N N 24 
A1AJL C4  H7  SING N N 25 
A1AJL C4  H8  SING N N 26 
A1AJL C7  H9  SING N N 27 
A1AJL C10 H11 SING N N 28 
A1AJL C3  H5  SING N N 29 
A1AJL C3  H6  SING N N 30 
A1AJL C12 H12 SING N N 31 
A1AJL C12 H13 SING N N 32 
A1AJL O2  H4  SING N N 33 
A1AJL C   H2  SING N N 34 
A1AJL C   H1  SING N N 35 
A1AJL C   H3  SING N N 36 
A1AJL C9  H10 SING N N 37 
# 
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 
A1AJL SMILES           ACDLabs              12.01 "COC1(CCN(C1)C(=O)c1ncnc2[NH]ccc21)C(=O)O"                                                                                               
A1AJL InChI            InChI                1.06  "InChI=1S/C13H14N4O4/c1-21-13(12(19)20)3-5-17(6-13)11(18)9-8-2-4-14-10(8)16-7-15-9/h2,4,7H,3,5-6H2,1H3,(H,19,20)(H,14,15,16)/t13-/m1/s1" 
A1AJL InChIKey         InChI                1.06  YEFYXGDSKBIWST-CYBMUJFWSA-N                                                                                                              
A1AJL SMILES_CANONICAL CACTVS               3.385 "CO[C@@]1(CCN(C1)C(=O)c2ncnc3[nH]ccc23)C(O)=O"                                                                                           
A1AJL SMILES           CACTVS               3.385 "CO[C]1(CCN(C1)C(=O)c2ncnc3[nH]ccc23)C(O)=O"                                                                                             
A1AJL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CO[C@@]1(CCN(C1)C(=O)c2c3cc[nH]c3ncn2)C(=O)O"                                                                                           
A1AJL SMILES           "OpenEye OEToolkits" 2.0.7 "COC1(CCN(C1)C(=O)c2c3cc[nH]c3ncn2)C(=O)O"                                                                                               
# 
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 
A1AJL "SYSTEMATIC NAME" ACDLabs              12.01 "(3R)-3-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)pyrrolidine-3-carboxylic acid"        
A1AJL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{R})-3-methoxy-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonyl)pyrrolidine-3-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AJL "Create component" 2024-04-03 RCSB 
A1AJL "Initial release"  2024-05-15 RCSB 
# 
