data_A1AJH
# 
_chem_comp.id                                    A1AJH 
_chem_comp.name                                  "(2R)-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)azepane-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 N4 O3" 
_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                        288.302 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJH 
_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        7GZ2 
_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 
A1AJH N1  N1  N 0 1 Y N N N N N -3.647 15.606 -3.729 1.321  1.455  0.838  N1  A1AJH 1  
A1AJH N3  N2  N 0 1 Y N N N N N -4.310 15.044 0.224  4.538  -0.580 -0.564 N3  A1AJH 2  
A1AJH C4  C1  C 0 1 N N N N N N 1.369  12.627 -5.077 -3.207 2.244  -0.677 C4  A1AJH 3  
A1AJH C5  C2  C 0 1 N N N N N N 1.540  14.114 -4.974 -1.754 2.594  -0.373 C5  A1AJH 4  
A1AJH C6  C3  C 0 1 N N N N N N 0.973  14.827 -3.768 -1.168 1.828  0.725  C6  A1AJH 5  
A1AJH C7  C4  C 0 1 N N N N N N -1.300 15.613 -3.540 -0.159 -0.330 0.052  C7  A1AJH 6  
A1AJH C8  C5  C 0 1 Y N N N N N -2.634 15.460 -2.862 1.180  0.276  0.233  C8  A1AJH 7  
A1AJH C10 C6  C 0 1 Y N N N N N -4.228 15.260 -1.123 3.589  0.250  -0.030 C10 A1AJH 8  
A1AJH C13 C7  C 0 1 Y N N N N N -2.875 15.262 -1.489 2.334  -0.375 -0.228 C13 A1AJH 9  
A1AJH O2  O1  O 0 1 N N N N N N -1.056 16.658 -4.121 -0.260 -1.462 -0.378 O2  A1AJH 10 
A1AJH C12 C8  C 0 1 Y N N N N N -2.129 15.044 -0.294 2.611  -1.630 -0.917 C12 A1AJH 11 
A1AJH C11 C9  C 0 1 Y N N N N N -3.033 14.919 0.713  3.944  -1.696 -1.089 C11 A1AJH 12 
A1AJH N2  N3  N 0 1 Y N N N N N -5.254 15.450 -1.955 3.621  1.424  0.584  N2  A1AJH 13 
A1AJH C9  C10 C 0 1 Y N N N N N -4.876 15.607 -3.222 2.510  1.998  1.000  C9  A1AJH 14 
A1AJH N   N4  N 0 1 N N N N N N -0.453 14.580 -3.560 -1.265 0.373  0.365  N   A1AJH 15 
A1AJH C1  C11 C 0 1 N N S N N N -0.923 13.210 -3.294 -2.554 -0.255 0.359  C1  A1AJH 16 
A1AJH C   C12 C 0 1 N N N N N N -0.006 12.558 -2.264 -2.380 -1.689 0.787  C   A1AJH 17 
A1AJH O1  O2  O 0 1 N N N N N N 0.140  11.221 -2.362 -3.222 -2.632 0.336  O1  A1AJH 18 
A1AJH O   O3  O 0 1 N N N N N N 0.534  13.284 -1.393 -1.482 -1.991 1.537  O   A1AJH 19 
A1AJH C3  C13 C 0 1 N N N N N N -0.001 12.080 -5.461 -3.149 1.133  -1.683 C3  A1AJH 20 
A1AJH C2  C14 C 0 1 N N N N N N -1.212 12.405 -4.575 -3.311 -0.244 -0.993 C2  A1AJH 21 
A1AJH H   H1  H 0 1 N N N N N N -5.152 14.987 0.760  5.492  -0.403 -0.570 H   A1AJH 22 
A1AJH H8  H2  H 0 1 N N N N N N 1.626  12.201 -4.096 -3.711 1.907  0.229  H8  A1AJH 23 
A1AJH H7  H3  H 0 1 N N N N N N 2.085  12.269 -5.831 -3.724 3.108  -1.095 H7  A1AJH 24 
A1AJH H10 H4  H 0 1 N N N N N N 2.621  14.318 -4.992 -1.161 2.421  -1.271 H10 A1AJH 25 
A1AJH H9  H5  H 0 1 N N N N N N 1.068  14.557 -5.864 -1.697 3.654  -0.125 H9  A1AJH 26 
A1AJH H12 H6  H 0 1 N N N N N N 1.519  14.488 -2.875 -0.122 2.108  0.855  H12 A1AJH 27 
A1AJH H11 H7  H 0 1 N N N N N N 1.123  15.909 -3.901 -1.720 2.018  1.646  H11 A1AJH 28 
A1AJH H15 H8  H 0 1 N N N N N N -1.054 14.989 -0.206 1.885  -2.366 -1.228 H15 A1AJH 29 
A1AJH H14 H9  H 0 1 N N N N N N -2.783 14.746 1.749  4.467  -2.508 -1.571 H14 A1AJH 30 
A1AJH H13 H10 H 0 1 N N N N N N -5.675 15.755 -3.933 2.578  2.955  1.496  H13 A1AJH 31 
A1AJH H2  H11 H 0 1 N N N N N N -1.897 13.316 -2.793 -3.178 0.242  1.101  H2  A1AJH 32 
A1AJH H1  H12 H 0 1 N N N N N N 0.714  10.913 -1.671 -3.070 -3.538 0.639  H1  A1AJH 33 
A1AJH H6  H13 H 0 1 N N N N N N 0.088  10.984 -5.494 -3.950 1.265  -2.411 H6  A1AJH 34 
A1AJH H5  H14 H 0 1 N N N N N N -0.228 12.460 -6.468 -2.188 1.164  -2.197 H5  A1AJH 35 
A1AJH H4  H15 H 0 1 N N N N N N -1.674 11.453 -4.275 -2.906 -1.023 -1.640 H4  A1AJH 36 
A1AJH H3  H16 H 0 1 N N N N N N -1.925 12.983 -5.181 -4.369 -0.438 -0.817 H3  A1AJH 37 
# 
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 
A1AJH O   C   DOUB N N 1  
A1AJH O1  C   SING N N 2  
A1AJH C   C1  SING N N 3  
A1AJH C1  C2  SING N N 4  
A1AJH C2  C3  SING N N 5  
A1AJH C3  C4  SING N N 6  
A1AJH C4  C5  SING N N 7  
A1AJH C5  C6  SING N N 8  
A1AJH C6  N   SING N N 9  
A1AJH C1  N   SING N N 10 
A1AJH N   C7  SING N N 11 
A1AJH C7  O2  DOUB N N 12 
A1AJH C8  C7  SING N N 13 
A1AJH C8  N1  DOUB Y N 14 
A1AJH N1  C9  SING Y N 15 
A1AJH C9  N2  DOUB Y N 16 
A1AJH N2  C10 SING Y N 17 
A1AJH C10 N3  SING Y N 18 
A1AJH N3  C11 SING Y N 19 
A1AJH C11 C12 DOUB Y N 20 
A1AJH C12 C13 SING Y N 21 
A1AJH C13 C8  SING Y N 22 
A1AJH C10 C13 DOUB Y N 23 
A1AJH N3  H   SING N N 24 
A1AJH C4  H8  SING N N 25 
A1AJH C4  H7  SING N N 26 
A1AJH C5  H10 SING N N 27 
A1AJH C5  H9  SING N N 28 
A1AJH C6  H12 SING N N 29 
A1AJH C6  H11 SING N N 30 
A1AJH C12 H15 SING N N 31 
A1AJH C11 H14 SING N N 32 
A1AJH C9  H13 SING N N 33 
A1AJH C1  H2  SING N N 34 
A1AJH O1  H1  SING N N 35 
A1AJH C3  H6  SING N N 36 
A1AJH C3  H5  SING N N 37 
A1AJH C2  H4  SING N N 38 
A1AJH C2  H3  SING N N 39 
# 
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 
A1AJH SMILES           ACDLabs              12.01 "O=C(c1ncnc2[NH]ccc21)N1CCCCCC1C(=O)O"                                                                                        
A1AJH InChI            InChI                1.06  "InChI=1S/C14H16N4O3/c19-13(11-9-5-6-15-12(9)17-8-16-11)18-7-3-1-2-4-10(18)14(20)21/h5-6,8,10H,1-4,7H2,(H,20,21)(H,15,16,17)" 
A1AJH InChIKey         InChI                1.06  PXMHLYZQWQKBGK-UHFFFAOYSA-N                                                                                                   
A1AJH SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@@H]1CCCCCN1C(=O)c2ncnc3[nH]ccc23"                                                                                   
A1AJH SMILES           CACTVS               3.385 "OC(=O)[CH]1CCCCCN1C(=O)c2ncnc3[nH]ccc23"                                                                                     
A1AJH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c[nH]c2c1c(ncn2)C(=O)N3CCCCC[C@H]3C(=O)O"                                                                                  
A1AJH SMILES           "OpenEye OEToolkits" 2.0.7 "c1c[nH]c2c1c(ncn2)C(=O)N3CCCCCC3C(=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 
A1AJH "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)azepane-2-carboxylic acid"        
A1AJH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonyl)azepane-2-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 
A1AJH "Create component" 2024-04-03 RCSB 
A1AJH "Initial release"  2024-05-15 RCSB 
# 
