data_A1AJX
# 
_chem_comp.id                                    A1AJX 
_chem_comp.name                                  "N~2~-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-valinamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H15 N5 O" 
_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                        233.270 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJX 
_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        7GZ9 
_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 
A1AJX N1  N1  N 0 1 Y N N N N N 0.098  14.358 -0.191 -0.537 -1.233 0.840  N1  A1AJX 1  
A1AJX N3  N2  N 0 1 Y N N N N N -3.364 15.902 1.287  -4.126 0.339  -0.205 N3  A1AJX 2  
A1AJX C4  C1  C 0 1 Y N N N N N -0.938 14.692 -1.003 -0.621 -0.081 0.182  C4  A1AJX 3  
A1AJX C5  C2  C 0 1 Y N N N N N -0.045 14.624 1.122  -1.624 -1.906 1.177  C5  A1AJX 4  
A1AJX C6  C3  C 0 1 Y N N N N N -2.139 15.410 0.920  -3.023 -0.344 0.229  C6  A1AJX 5  
A1AJX C7  C4  C 0 1 Y N N N N N -4.121 16.051 0.150  -3.743 1.490  -0.844 C7  A1AJX 6  
A1AJX C8  C5  C 0 1 Y N N N N N -3.410 15.681 -0.943 -2.404 1.588  -0.842 C8  A1AJX 7  
A1AJX C10 C6  C 0 1 N N N N N N -0.358 12.198 -3.030 2.291  -0.884 -0.869 C10 A1AJX 8  
A1AJX O   O1  O 0 1 N N N N N N 0.178  11.239 -2.437 1.916  -0.756 -2.015 O   A1AJX 9  
A1AJX N4  N3  N 0 1 N N N N N N -1.463 12.099 -3.774 3.111  -1.902 -0.538 N4  A1AJX 10 
A1AJX C3  C7  C 0 1 N N R N N N 0.226  13.590 -2.876 1.840  0.093  0.185  C3  A1AJX 11 
A1AJX C1  C8  C 0 1 N N N N N N 0.862  14.059 -4.194 2.842  1.247  0.273  C1  A1AJX 12 
A1AJX C2  C9  C 0 1 N N N N N N 1.310  15.507 -4.106 2.410  2.214  1.377  C2  A1AJX 13 
A1AJX C   C10 C 0 1 N N N N N N 2.015  13.133 -4.525 4.231  0.693  0.595  C   A1AJX 14 
A1AJX N   N4  N 0 1 N N N N N N -0.793 14.467 -2.332 0.519  0.619  -0.169 N   A1AJX 15 
A1AJX C9  C11 C 0 1 Y N N N N N -2.129 15.252 -0.472 -1.895 0.406  -0.149 C9  A1AJX 16 
A1AJX N2  N5  N 0 1 Y N N N N N -1.105 15.139 1.756  -2.836 -1.487 0.887  N2  A1AJX 17 
A1AJX H   H1  H 0 1 N N N N N N -3.656 16.115 2.219  -5.043 0.051  -0.080 H   A1AJX 18 
A1AJX H10 H2  H 0 1 N N N N N N 0.807  14.391 1.744  -1.511 -2.837 1.712  H10 A1AJX 19 
A1AJX H11 H3  H 0 1 N N N N N N -5.139 16.412 0.130  -4.418 2.211  -1.282 H11 A1AJX 20 
A1AJX H12 H4  H 0 1 N N N N N N -3.745 15.705 -1.969 -1.816 2.385  -1.272 H12 A1AJX 21 
A1AJX H14 H5  H 0 1 N N N N N N -1.915 11.213 -3.883 3.342  -2.573 -1.199 H14 A1AJX 22 
A1AJX H13 H6  H 0 1 N N N N N N -1.839 12.910 -4.222 3.470  -1.963 0.361  H13 A1AJX 23 
A1AJX H8  H7  H 0 1 N N N N N N 1.039  13.519 -2.138 1.783  -0.412 1.149  H8  A1AJX 24 
A1AJX H4  H8  H 0 1 N N N N N N 0.107  13.975 -4.990 2.873  1.774  -0.680 H4  A1AJX 25 
A1AJX H5  H9  H 0 1 N N N N N N 0.447  16.144 -3.865 3.123  3.036  1.439  H5  A1AJX 26 
A1AJX H6  H10 H 0 1 N N N N N N 2.071  15.608 -3.319 1.420  2.609  1.147  H6  A1AJX 27 
A1AJX H7  H11 H 0 1 N N N N N N 1.737  15.818 -5.071 2.378  1.687  2.330  H7  A1AJX 28 
A1AJX H2  H12 H 0 1 N N N N N N 1.650  12.097 -4.579 4.518  -0.032 -0.166 H2  A1AJX 29 
A1AJX H3  H13 H 0 1 N N N N N N 2.449  13.420 -5.494 4.953  1.509  0.611  H3  A1AJX 30 
A1AJX H1  H14 H 0 1 N N N N N N 2.784  13.210 -3.742 4.211  0.207  1.571  H1  A1AJX 31 
A1AJX H9  H15 H 0 1 N N N N N N -0.637 15.363 -2.748 0.444  1.458  -0.650 H9  A1AJX 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 
A1AJX C   C1  SING N N 1  
A1AJX C2  C1  SING N N 2  
A1AJX C1  C3  SING N N 3  
A1AJX N   C3  SING N N 4  
A1AJX C4  N   SING N N 5  
A1AJX C4  N1  DOUB Y N 6  
A1AJX N1  C5  SING Y N 7  
A1AJX C5  N2  DOUB Y N 8  
A1AJX N2  C6  SING Y N 9  
A1AJX C6  N3  SING Y N 10 
A1AJX N3  C7  SING Y N 11 
A1AJX C7  C8  DOUB Y N 12 
A1AJX C8  C9  SING Y N 13 
A1AJX C9  C4  SING Y N 14 
A1AJX C6  C9  DOUB Y N 15 
A1AJX C3  C10 SING N N 16 
A1AJX N4  C10 SING N N 17 
A1AJX C10 O   DOUB N N 18 
A1AJX N3  H   SING N N 19 
A1AJX C5  H10 SING N N 20 
A1AJX C7  H11 SING N N 21 
A1AJX C8  H12 SING N N 22 
A1AJX N4  H14 SING N N 23 
A1AJX N4  H13 SING N N 24 
A1AJX C3  H8  SING N N 25 
A1AJX C1  H4  SING N N 26 
A1AJX C2  H5  SING N N 27 
A1AJX C2  H6  SING N N 28 
A1AJX C2  H7  SING N N 29 
A1AJX C   H2  SING N N 30 
A1AJX C   H3  SING N N 31 
A1AJX C   H1  SING N N 32 
A1AJX N   H9  SING N N 33 
# 
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 
A1AJX SMILES           ACDLabs              12.01 "NC(=O)C(Nc1ncnc2[NH]ccc21)C(C)C"                                                                                       
A1AJX InChI            InChI                1.06  "InChI=1S/C11H15N5O/c1-6(2)8(9(12)17)16-11-7-3-4-13-10(7)14-5-15-11/h3-6,8H,1-2H3,(H2,12,17)(H2,13,14,15,16)/t8-/m1/s1" 
A1AJX InChIKey         InChI                1.06  RBCLNCQDYKLDOO-MRVPVSSYSA-N                                                                                             
A1AJX SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@@H](Nc1ncnc2[nH]ccc12)C(N)=O"                                                                                  
A1AJX SMILES           CACTVS               3.385 "CC(C)[CH](Nc1ncnc2[nH]ccc12)C(N)=O"                                                                                    
A1AJX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@H](C(=O)N)Nc1c2cc[nH]c2ncn1"                                                                                   
A1AJX SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(C(=O)N)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 
A1AJX "SYSTEMATIC NAME" ACDLabs              12.01 "N~2~-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-valinamide"                    
A1AJX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-3-methyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AJX "Create component" 2024-04-03 RCSB 
A1AJX "Initial release"  2024-05-15 RCSB 
# 
