data_A1AKT
# 
_chem_comp.id                                    A1AKT 
_chem_comp.name                                  "N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-valine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H14 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-04 
_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                        234.254 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AKT 
_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        7GZM 
_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 
A1AKT N1  N1  N 0 1 Y N N N N N 0.183  14.422 -0.259 -0.659 -1.441 0.560  N1  A1AKT 1  
A1AKT N3  N2  N 0 1 Y N N N N N -3.358 15.747 1.248  -4.159 0.470  -0.175 N3  A1AKT 2  
A1AKT C4  C1  C 0 1 Y N N N N N -0.883 14.638 -1.069 -0.689 -0.143 0.271  C4  A1AKT 3  
A1AKT C5  C2  C 0 1 Y N N N N N 0.024  14.684 1.048  -1.770 -2.152 0.618  C5  A1AKT 4  
A1AKT C6  C3  C 0 1 Y N N N N N -2.118 15.297 0.878  -3.092 -0.342 0.099  C6  A1AKT 5  
A1AKT C7  C4  C 0 1 Y N N N N N -4.125 15.868 0.111  -3.726 1.748  -0.418 C7  A1AKT 6  
A1AKT C8  C5  C 0 1 Y N N N N N -3.415 15.486 -0.981 -2.388 1.803  -0.310 C8  A1AKT 7  
A1AKT C10 C6  C 0 1 N N N N N N -0.051 12.070 -3.097 2.276  -0.679 -0.801 C10 A1AKT 8  
A1AKT O   O1  O 0 1 N N N N N N 0.352  11.226 -2.333 1.626  -0.600 -1.816 O   A1AKT 9  
A1AKT O1  O2  O 0 1 N N N N N N -0.858 11.803 -4.097 3.449  -1.330 -0.803 O1  A1AKT 10 
A1AKT C3  C7  C 0 1 N N R N N N 0.343  13.531 -2.928 1.768  -0.046 0.469  C3  A1AKT 11 
A1AKT C1  C8  C 0 1 N N N N N N 0.983  14.102 -4.215 2.772  1.001  0.955  C1  A1AKT 12 
A1AKT C2  C9  C 0 1 N N N N N N 1.258  15.596 -4.107 4.120  0.329  1.224  C2  A1AKT 13 
A1AKT C   C10 C 0 1 N N N N N N 2.261  13.353 -4.549 2.944  2.078  -0.118 C   A1AKT 14 
A1AKT N   N3  N 0 1 N N N N N N -0.751 14.330 -2.397 0.477  0.598  0.212  N   A1AKT 15 
A1AKT C9  C11 C 0 1 Y N N N N N -2.117 15.099 -0.512 -1.935 0.455  0.027  C9  A1AKT 16 
A1AKT N2  N4  N 0 1 Y N N N N N -1.065 15.115 1.698  -2.959 -1.633 0.396  N2  A1AKT 17 
A1AKT H1  H1  H 0 1 N N N N N N -3.654 15.952 2.181  -5.085 0.183  -0.195 H1  A1AKT 18 
A1AKT H10 H2  H 0 1 N N N N N N 0.898  14.525 1.662  -1.701 -3.203 0.856  H10 A1AKT 19 
A1AKT H11 H3  H 0 1 N N N N N N -5.147 16.217 0.091  -4.365 2.584  -0.660 H11 A1AKT 20 
A1AKT H12 H4  H 0 1 N N N N N N -3.761 15.476 -2.004 -1.767 2.676  -0.448 H12 A1AKT 21 
A1AKT H13 H5  H 0 1 N N N N N N -1.055 10.874 -4.106 3.734  -1.719 -1.641 H13 A1AKT 22 
A1AKT H   H6  H 0 1 N N N N N N 1.140  13.543 -2.170 1.645  -0.813 1.234  H   A1AKT 23 
A1AKT H5  H7  H 0 1 N N N N N N 0.272  13.946 -5.040 2.405  1.459  1.873  H5  A1AKT 24 
A1AKT H6  H8  H 0 1 N N N N N N 0.324  16.125 -3.865 4.487  -0.129 0.305  H6  A1AKT 25 
A1AKT H7  H9  H 0 1 N N N N N N 1.998  15.776 -3.313 4.835  1.075  1.569  H7  A1AKT 26 
A1AKT H8  H10 H 0 1 N N N N N N 1.651  15.967 -5.065 3.997  -0.438 1.988  H8  A1AKT 27 
A1AKT H3  H11 H 0 1 N N N N N N 2.047  12.277 -4.624 1.984  2.557  -0.310 H3  A1AKT 28 
A1AKT H4  H12 H 0 1 N N N N N N 2.658  13.715 -5.509 3.660  2.824  0.227  H4  A1AKT 29 
A1AKT H2  H13 H 0 1 N N N N N N 3.004  13.525 -3.757 3.312  1.621  -1.037 H2  A1AKT 30 
A1AKT H9  H14 H 0 1 N N N N N N -0.710 15.205 -2.878 0.440  1.544  -0.000 H9  A1AKT 31 
# 
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 
A1AKT C   C1  SING N N 1  
A1AKT C2  C1  SING N N 2  
A1AKT C1  C3  SING N N 3  
A1AKT N   C3  SING N N 4  
A1AKT C4  N   SING N N 5  
A1AKT C4  N1  DOUB Y N 6  
A1AKT N1  C5  SING Y N 7  
A1AKT C5  N2  DOUB Y N 8  
A1AKT N2  C6  SING Y N 9  
A1AKT C6  N3  SING Y N 10 
A1AKT N3  C7  SING Y N 11 
A1AKT C7  C8  DOUB Y N 12 
A1AKT C8  C9  SING Y N 13 
A1AKT C9  C4  SING Y N 14 
A1AKT C6  C9  DOUB Y N 15 
A1AKT C3  C10 SING N N 16 
A1AKT C10 O   DOUB N N 17 
A1AKT O1  C10 SING N N 18 
A1AKT N3  H1  SING N N 19 
A1AKT C5  H10 SING N N 20 
A1AKT C7  H11 SING N N 21 
A1AKT C8  H12 SING N N 22 
A1AKT O1  H13 SING N N 23 
A1AKT C3  H   SING N N 24 
A1AKT C1  H5  SING N N 25 
A1AKT C2  H6  SING N N 26 
A1AKT C2  H7  SING N N 27 
A1AKT C2  H8  SING N N 28 
A1AKT C   H3  SING N N 29 
A1AKT C   H4  SING N N 30 
A1AKT C   H2  SING N N 31 
A1AKT N   H9  SING N N 32 
# 
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 
A1AKT SMILES           ACDLabs              12.01 "O=C(O)C(Nc1ncnc2[NH]ccc21)C(C)C"                                                                                       
A1AKT InChI            InChI                1.06  "InChI=1S/C11H14N4O2/c1-6(2)8(11(16)17)15-10-7-3-4-12-9(7)13-5-14-10/h3-6,8H,1-2H3,(H,16,17)(H2,12,13,14,15)/t8-/m1/s1" 
A1AKT InChIKey         InChI                1.06  JDFXIEGECAJIPV-MRVPVSSYSA-N                                                                                             
A1AKT SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@@H](Nc1ncnc2[nH]ccc12)C(O)=O"                                                                                  
A1AKT SMILES           CACTVS               3.385 "CC(C)[CH](Nc1ncnc2[nH]ccc12)C(O)=O"                                                                                    
A1AKT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@H](C(=O)O)Nc1c2cc[nH]c2ncn1"                                                                                   
A1AKT SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(C(=O)O)Nc1c2cc[nH]c2ncn1"                                                                                       
# 
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 
A1AKT "SYSTEMATIC NAME" ACDLabs              12.01 "N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-valine"                              
A1AKT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-3-methyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanoic 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 
A1AKT "Create component" 2024-04-04 RCSB 
A1AKT "Initial release"  2024-05-15 RCSB 
# 
