data_A1AKG
# 
_chem_comp.id                                    A1AKG 
_chem_comp.name                                  "(3R)-3-(pyridin-4-yl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H13 N5 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                        311.295 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AKG 
_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        7GZD 
_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 
A1AKG N1  N1  N 0 1 Y N N N N N -0.239 15.026 -0.599 -1.878 -0.856 -1.462 N1  A1AKG 1  
A1AKG N3  N2  N 0 1 Y N N N N N -3.604 15.757 1.518  -5.104 0.690  0.449  N3  A1AKG 2  
A1AKG C4  C1  C 0 1 Y N N N N N -1.428 15.222 -1.220 -1.756 -0.263 -0.275 C4  A1AKG 3  
A1AKG C5  C2  C 0 1 Y N N N N N -0.216 15.107 0.731  -3.050 -0.959 -2.054 C5  A1AKG 4  
A1AKG C6  C3  C 0 1 Y N N N N N -2.395 15.512 0.929  -4.149 0.115  -0.345 C6  A1AKG 5  
A1AKG C7  C4  C 0 1 Y N N N N N -4.548 15.878 0.518  -4.531 1.181  1.591  C7  A1AKG 6  
A1AKG C8  C5  C 0 1 Y N N N N N -3.965 15.744 -0.700 -3.207 0.946  1.579  C8  A1AKG 7  
A1AKG C10 C6  C 0 1 Y N N N N N -1.605 12.326 -4.600 2.490  0.931  0.027  C10 A1AKG 8  
A1AKG C13 C7  C 0 1 Y N N N N N -2.712 10.667 -5.927 2.769  2.713  -1.537 C13 A1AKG 9  
A1AKG O2  O1  O 0 1 N N N N N N -2.433 15.327 -3.391 -0.343 0.395  1.469  O2  A1AKG 10 
A1AKG C3  C8  C 0 1 N N N N N N -1.480 14.947 -2.700 -0.436 -0.149 0.386  C3  A1AKG 11 
A1AKG C9  C9  C 0 1 Y N N N N N -2.580 15.490 -0.463 -2.912 0.250  0.331  C9  A1AKG 12 
A1AKG N2  N3  N 0 1 Y N N N N N -1.234 15.314 1.574  -4.162 -0.492 -1.523 N2  A1AKG 13 
A1AKG N   N4  N 0 1 N N N N N N -0.554 14.053 -3.125 0.663  -0.649 -0.213 N   A1AKG 14 
A1AKG C2  C10 C 0 1 N N S N N N -0.533 13.403 -4.441 1.983  -0.442 0.388  C2  A1AKG 15 
A1AKG C1  C11 C 0 1 N N N N N N 0.883  12.751 -4.553 2.955  -1.499 -0.140 C1  A1AKG 16 
A1AKG C   C12 C 0 1 N N N N N N 1.206  11.983 -3.299 2.523  -2.862 0.337  C   A1AKG 17 
A1AKG O1  O2  O 0 1 N N N N N N 0.879  10.720 -3.344 3.165  -3.959 -0.095 O1  A1AKG 18 
A1AKG O   O3  O 0 1 N N N N N N 1.643  12.513 -2.304 1.599  -2.967 1.109  O   A1AKG 19 
A1AKG C14 C13 C 0 1 Y N N N N N -1.698 11.605 -5.782 2.290  1.450  -1.243 C14 A1AKG 20 
A1AKG N4  N5  N 0 1 Y N N N N N -3.594 10.380 -4.969 3.409  3.421  -0.627 N4  A1AKG 21 
A1AKG C12 C14 C 0 1 Y N N N N N -3.475 11.059 -3.823 3.611  2.961  0.593  C12 A1AKG 22 
A1AKG C11 C15 C 0 1 Y N N N N N -2.510 12.026 -3.594 3.161  1.707  0.960  C11 A1AKG 23 
A1AKG H1  H1  H 0 1 N N N N N N -3.775 15.835 2.500  -6.049 0.743  0.234  H1  A1AKG 24 
A1AKG H6  H2  H 0 1 N N N N N N 0.755  14.990 1.190  -3.102 -1.447 -3.016 H6  A1AKG 25 
A1AKG H7  H3  H 0 1 N N N N N N -5.601 16.054 0.682  -5.064 1.684  2.385  H7  A1AKG 26 
A1AKG H8  H4  H 0 1 N N N N N N -4.453 15.815 -1.661 -2.497 1.220  2.345  H8  A1AKG 27 
A1AKG H11 H5  H 0 1 N N N N N N -2.790 10.141 -6.867 2.618  3.124  -2.524 H11 A1AKG 28 
A1AKG H5  H6  H 0 1 N N N N N N 0.178  13.816 -2.487 0.580  -1.145 -1.042 H5  A1AKG 29 
A1AKG H   H7  H 0 1 N N N N N N -0.646 14.153 -5.238 1.906  -0.528 1.472  H   A1AKG 30 
A1AKG H3  H8  H 0 1 N N N N N N 1.635  13.540 -4.699 2.957  -1.479 -1.230 H3  A1AKG 31 
A1AKG H4  H9  H 0 1 N N N N N N 0.900  12.065 -5.413 3.959  -1.286 0.229  H4  A1AKG 32 
A1AKG H2  H10 H 0 1 N N N N N N 1.040  10.320 -2.497 2.852  -4.811 0.239  H2  A1AKG 33 
A1AKG H12 H11 H 0 1 N N N N N N -0.990 11.771 -6.580 1.768  0.875  -1.993 H12 A1AKG 34 
A1AKG H10 H12 H 0 1 N N N N N N -4.173 10.840 -3.028 4.139  3.570  1.312  H10 A1AKG 35 
A1AKG H9  H13 H 0 1 N N N N N N -2.463 12.539 -2.645 3.329  1.337  1.960  H9  A1AKG 36 
# 
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 
A1AKG O   C   DOUB N N 1  
A1AKG O1  C   SING N N 2  
A1AKG C   C1  SING N N 3  
A1AKG C1  C2  SING N N 4  
A1AKG C2  N   SING N N 5  
A1AKG N   C3  SING N N 6  
A1AKG C3  O2  DOUB N N 7  
A1AKG C4  C3  SING N N 8  
A1AKG C4  N1  DOUB Y N 9  
A1AKG N1  C5  SING Y N 10 
A1AKG C5  N2  DOUB Y N 11 
A1AKG N2  C6  SING Y N 12 
A1AKG C6  N3  SING Y N 13 
A1AKG N3  C7  SING Y N 14 
A1AKG C7  C8  DOUB Y N 15 
A1AKG C8  C9  SING Y N 16 
A1AKG C9  C4  SING Y N 17 
A1AKG C6  C9  DOUB Y N 18 
A1AKG C10 C2  SING N N 19 
A1AKG C10 C11 DOUB Y N 20 
A1AKG C11 C12 SING Y N 21 
A1AKG C12 N4  DOUB Y N 22 
A1AKG N4  C13 SING Y N 23 
A1AKG C13 C14 DOUB Y N 24 
A1AKG C14 C10 SING Y N 25 
A1AKG N3  H1  SING N N 26 
A1AKG C5  H6  SING N N 27 
A1AKG C7  H7  SING N N 28 
A1AKG C8  H8  SING N N 29 
A1AKG C13 H11 SING N N 30 
A1AKG N   H5  SING N N 31 
A1AKG C2  H   SING N N 32 
A1AKG C1  H3  SING N N 33 
A1AKG C1  H4  SING N N 34 
A1AKG O1  H2  SING N N 35 
A1AKG C14 H12 SING N N 36 
A1AKG C12 H10 SING N N 37 
A1AKG C11 H9  SING N N 38 
# 
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 
A1AKG SMILES           ACDLabs              12.01 "O=C(O)CC(NC(=O)c1ncnc2[NH]ccc12)c1ccncc1"                                                                                                          
A1AKG InChI            InChI                1.06  "InChI=1S/C15H13N5O3/c21-12(22)7-11(9-1-4-16-5-2-9)20-15(23)13-10-3-6-17-14(10)19-8-18-13/h1-6,8,11H,7H2,(H,20,23)(H,21,22)(H,17,18,19)/t11-/m1/s1" 
A1AKG InChIKey         InChI                1.06  HCKDZPDKIDVDLJ-LLVKDONJSA-N                                                                                                                         
A1AKG SMILES_CANONICAL CACTVS               3.385 "OC(=O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c3ccncc3"                                                                                                      
A1AKG SMILES           CACTVS               3.385 "OC(=O)C[CH](NC(=O)c1ncnc2[nH]ccc12)c3ccncc3"                                                                                                       
A1AKG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c[nH]c2c1c(ncn2)C(=O)N[C@@H](CC(=O)O)c3ccncc3"                                                                                                   
A1AKG SMILES           "OpenEye OEToolkits" 2.0.7 "c1c[nH]c2c1c(ncn2)C(=O)NC(CC(=O)O)c3ccncc3"                                                                                                        
# 
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 
A1AKG "SYSTEMATIC NAME" ACDLabs              12.01 "(3R)-3-(pyridin-4-yl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid"    
A1AKG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-3-pyridin-4-yl-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonylamino)propanoic 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 
A1AKG "Create component" 2024-04-03 RCSB 
A1AKG "Initial release"  2024-05-15 RCSB 
# 
