data_A1AKV
# 
_chem_comp.id                                    A1AKV 
_chem_comp.name                                  "3-cyclopropyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-L-alanine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 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                        246.265 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AKV 
_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        7GZO 
_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 
A1AKV N1  N1  N 0 1 Y N N N N N 1.105  12.016 -7.225 -0.868 -1.155 -1.125 N1  A1AKV 1  
A1AKV N3  N2  N 0 1 Y N N N N N -0.626 8.732  -8.886 -4.104 0.842  0.281  N3  A1AKV 2  
A1AKV C4  C1  C 0 1 N N N N N N -2.039 14.219 -2.665 2.697  2.892  -0.049 C4  A1AKV 3  
A1AKV C5  C2  C 0 1 N N N N N N -2.398 15.331 -3.619 3.990  2.509  -0.771 C5  A1AKV 4  
A1AKV C6  C3  C 0 1 Y N N N N N 0.129  11.334 -6.591 -0.748 -0.224 -0.184 C6  A1AKV 5  
A1AKV C7  C4  C 0 1 Y N N N N N 1.525  11.533 -8.393 -2.047 -1.461 -1.635 C7  A1AKV 6  
A1AKV C8  C5  C 0 1 Y N N N N N 0.075  9.814  -8.416 -3.144 0.070  -0.314 C8  A1AKV 7  
A1AKV C10 C6  C 0 1 Y N N N N N -1.528 9.259  -6.895 -2.202 1.473  1.238  C10 A1AKV 8  
A1AKV O   O1  O 0 1 N N N N N N 1.162  12.864 -2.227 1.056  -2.200 1.480  O   A1AKV 9  
A1AKV C   C7  C 0 1 N N N N N N 0.583  12.243 -3.108 1.857  -1.890 0.630  C   A1AKV 10 
A1AKV O1  O2  O 0 1 N N N N N N 0.042  11.095 -2.912 2.896  -2.696 0.361  O1  A1AKV 11 
A1AKV C1  C8  C 0 1 N N S N N N 0.431  12.734 -4.545 1.689  -0.599 -0.128 C1  A1AKV 12 
A1AKV C2  C9  C 0 1 N N N N N N -0.293 14.085 -4.604 2.914  0.289  0.100  C2  A1AKV 13 
A1AKV C3  C10 C 0 1 N N N N N N -1.752 14.058 -4.146 2.802  1.545  -0.767 C3  A1AKV 14 
A1AKV N   N3  N 0 1 N N N N N N -0.252 11.753 -5.375 0.489  0.094  0.347  N   A1AKV 15 
A1AKV C11 C11 C 0 1 Y N N N N N -0.453 10.172 -7.168 -1.910 0.429  0.257  C11 A1AKV 16 
A1AKV C9  C12 C 0 1 Y N N N N N -1.598 8.413  -7.956 -3.529 1.676  1.206  C9  A1AKV 17 
A1AKV N2  N4  N 0 1 Y N N N N N 1.076  10.456 -9.048 -3.161 -0.876 -1.252 N2  A1AKV 18 
A1AKV H1  H1  H 0 1 N N N N N N -0.462 8.257  -9.751 -5.052 0.806  0.079  H1  A1AKV 19 
A1AKV H7  H2  H 0 1 N N N N N N -2.834 13.624 -2.192 2.707  2.884  1.041  H7  A1AKV 20 
A1AKV H6  H3  H 0 1 N N N N N N -1.208 14.351 -1.956 2.073  3.660  -0.507 H6  A1AKV 21 
A1AKV H9  H4  H 0 1 N N N N N N -3.454 15.545 -3.842 4.217  3.025  -1.704 H9  A1AKV 22 
A1AKV H8  H5  H 0 1 N N N N N N -1.828 16.272 -3.606 4.852  2.249  -0.156 H8  A1AKV 23 
A1AKV H11 H6  H 0 1 N N N N N N 2.326  12.078 -8.870 -2.099 -2.224 -2.398 H11 A1AKV 24 
A1AKV H13 H7  H 0 1 N N N N N N -2.158 9.247  -6.018 -1.488 1.983  1.868  H13 A1AKV 25 
A1AKV H2  H8  H 0 1 N N N N N N 0.169  10.835 -2.007 2.961  -3.513 0.874  H2  A1AKV 26 
A1AKV H   H9  H 0 1 N N N N N N 1.442  12.886 -4.950 1.588  -0.812 -1.192 H   A1AKV 27 
A1AKV H4  H10 H 0 1 N N N N N N 0.253  14.793 -3.963 2.965  0.576  1.150  H4  A1AKV 28 
A1AKV H3  H11 H 0 1 N N N N N N -0.269 14.440 -5.645 3.816  -0.259 -0.171 H3  A1AKV 29 
A1AKV H5  H12 H 0 1 N N N N N N -2.415 13.373 -4.695 2.248  1.426  -1.698 H5  A1AKV 30 
A1AKV H10 H13 H 0 1 N N N N N N -0.295 10.925 -4.816 0.562  0.776  1.033  H10 A1AKV 31 
A1AKV H12 H14 H 0 1 N N N N N N -2.310 7.608  -8.058 -4.064 2.388  1.817  H12 A1AKV 32 
# 
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 
A1AKV C   O   DOUB N N 1  
A1AKV O1  C   SING N N 2  
A1AKV C1  C   SING N N 3  
A1AKV C2  C1  SING N N 4  
A1AKV C3  C2  SING N N 5  
A1AKV C3  C4  SING N N 6  
A1AKV C4  C5  SING N N 7  
A1AKV C5  C3  SING N N 8  
A1AKV N   C1  SING N N 9  
A1AKV C6  N   SING N N 10 
A1AKV C6  N1  DOUB Y N 11 
A1AKV N1  C7  SING Y N 12 
A1AKV C7  N2  DOUB Y N 13 
A1AKV N2  C8  SING Y N 14 
A1AKV C8  N3  SING Y N 15 
A1AKV N3  C9  SING Y N 16 
A1AKV C9  C10 DOUB Y N 17 
A1AKV C10 C11 SING Y N 18 
A1AKV C11 C6  SING Y N 19 
A1AKV C8  C11 DOUB Y N 20 
A1AKV N3  H1  SING N N 21 
A1AKV C4  H7  SING N N 22 
A1AKV C4  H6  SING N N 23 
A1AKV C5  H9  SING N N 24 
A1AKV C5  H8  SING N N 25 
A1AKV C7  H11 SING N N 26 
A1AKV C10 H13 SING N N 27 
A1AKV O1  H2  SING N N 28 
A1AKV C1  H   SING N N 29 
A1AKV C2  H4  SING N N 30 
A1AKV C2  H3  SING N N 31 
A1AKV C3  H5  SING N N 32 
A1AKV N   H10 SING N N 33 
A1AKV C9  H12 SING N N 34 
# 
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 
A1AKV SMILES           ACDLabs              12.01 "O=C(O)C(CC1CC1)Nc1ncnc2[NH]ccc21"                                                                                       
A1AKV InChI            InChI                1.06  "InChI=1S/C12H14N4O2/c17-12(18)9(5-7-1-2-7)16-11-8-3-4-13-10(8)14-6-15-11/h3-4,6-7,9H,1-2,5H2,(H,17,18)(H2,13,14,15,16)" 
A1AKV InChIKey         InChI                1.06  HLKVRUDJSKGFAD-UHFFFAOYSA-N                                                                                              
A1AKV SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@H](CC1CC1)Nc2ncnc3[nH]ccc23"                                                                                   
A1AKV SMILES           CACTVS               3.385 "OC(=O)[CH](CC1CC1)Nc2ncnc3[nH]ccc23"                                                                                    
A1AKV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c[nH]c2c1c(ncn2)N[C@@H](CC3CC3)C(=O)O"                                                                                
A1AKV SMILES           "OpenEye OEToolkits" 2.0.7 "c1c[nH]c2c1c(ncn2)NC(CC3CC3)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 
A1AKV "SYSTEMATIC NAME" ACDLabs              12.01 "3-cyclopropyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-L-alanine"                     
A1AKV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-3-cyclopropyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)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 
A1AKV "Create component" 2024-04-04 RCSB 
A1AKV "Initial release"  2024-05-15 RCSB 
# 
