data_IUX
# 
_chem_comp.id                                    IUX 
_chem_comp.name                                  "~{N}-[(1~{S})-1,2,2-trimethylcyclopropyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-04-13 
_chem_comp.pdbx_modified_date                    2023-08-11 
_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                        243.304 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IUX 
_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        7ZG3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
IUX C10 C1  C 0 1 Y N N 5.096 9.339  -5.529 0.774  -0.094 -0.125 C10 IUX 1  
IUX C13 C2  C 0 1 Y N N 2.656 11.628 -3.560 4.184  1.447  -0.234 C13 IUX 2  
IUX C15 C3  C 0 1 Y N N 4.521 13.008 -3.469 4.793  -0.637 0.270  C15 IUX 3  
IUX C17 C4  C 0 1 Y N N 6.069 11.450 -4.770 2.489  -1.594 0.324  C17 IUX 4  
IUX C01 C5  C 0 1 N N N 8.963 7.325  -8.455 -2.908 0.970  1.709  C01 IUX 5  
IUX C02 C6  C 0 1 N N N 8.176 6.005  -8.265 -3.715 0.314  0.586  C02 IUX 6  
IUX C03 C7  C 0 1 N N N 8.928 4.670  -8.351 -4.825 1.175  -0.019 C03 IUX 7  
IUX C04 C8  C 0 1 N N N 6.723 6.040  -8.839 -3.961 -1.193 0.681  C04 IUX 8  
IUX C05 C9  C 0 1 N N S 6.877 6.050  -7.287 -2.974 -0.643 -0.350 C05 IUX 9  
IUX C06 C10 C 0 1 N N N 6.529 4.711  -6.578 -3.400 -0.666 -1.819 C06 IUX 10 
IUX N07 N1  N 0 1 N N N 6.621 7.353  -6.563 -1.546 -0.861 -0.102 N07 IUX 11 
IUX C08 C11 C 0 1 N N N 5.335 7.961  -6.305 -0.671 0.150  -0.272 C08 IUX 12 
IUX O09 O1  O 0 1 N N N 4.311 7.378  -6.715 -1.075 1.265  -0.546 O09 IUX 13 
IUX C11 C12 C 0 1 Y N N 3.866 9.701  -4.938 1.673  0.945  -0.294 C11 IUX 14 
IUX C12 C13 C 0 1 Y N N 3.729 10.980 -4.242 3.044  0.671  -0.139 C12 IUX 15 
IUX C14 C14 C 0 1 Y N N 3.163 12.897 -3.080 5.271  0.609  0.026  C14 IUX 16 
IUX N16 N2  N 0 1 Y N N 4.828 11.818 -4.175 3.438  -0.619 0.173  N16 IUX 17 
IUX N18 N3  N 0 1 Y N N 6.181 10.233 -5.427 1.224  -1.337 0.180  N18 IUX 18 
IUX H1  H1  H 0 1 N N N 1.655 11.245 -3.427 4.227  2.501  -0.465 H1  IUX 19 
IUX H2  H2  H 0 1 N N N 5.188 13.833 -3.268 5.394  -1.503 0.503  H2  IUX 20 
IUX H3  H3  H 0 1 N N N 6.918 12.115 -4.710 2.798  -2.599 0.568  H3  IUX 21 
IUX H4  H4  H 0 1 N N N 9.970 7.217  -8.026 -2.098 1.559  1.278  H4  IUX 22 
IUX H5  H5  H 0 1 N N N 9.044 7.552  -9.528 -3.560 1.621  2.292  H5  IUX 23 
IUX H6  H6  H 0 1 N N N 8.434 8.144  -7.946 -2.492 0.198  2.356  H6  IUX 24 
IUX H7  H7  H 0 1 N N N 9.931 4.785  -7.914 -4.409 1.807  -0.803 H7  IUX 25 
IUX H8  H8  H 0 1 N N N 8.372 3.900  -7.796 -5.595 0.530  -0.442 H8  IUX 26 
IUX H9  H9  H 0 1 N N N 9.019 4.368  -9.405 -5.263 1.802  0.758  H9  IUX 27 
IUX H10 H10 H 0 1 N N N 6.365 6.944  -9.354 -3.549 -1.717 1.544  H10 IUX 28 
IUX H11 H11 H 0 1 N N N 6.315 5.148  -9.338 -4.915 -1.571 0.313  H11 IUX 29 
IUX H12 H12 H 0 1 N N N 6.669 4.823  -5.493 -3.225 0.314  -2.263 H12 IUX 30 
IUX H13 H13 H 0 1 N N N 5.482 4.447  -6.787 -2.820 -1.417 -2.354 H13 IUX 31 
IUX H14 H14 H 0 1 N N N 7.190 3.915  -6.953 -4.460 -0.911 -1.885 H14 IUX 32 
IUX H15 H15 H 0 1 N N N 7.425 7.845  -6.228 -1.231 -1.732 0.183  H15 IUX 33 
IUX H16 H16 H 0 1 N N N 3.022 9.030  -5.000 1.331  1.940  -0.538 H16 IUX 34 
IUX H17 H17 H 0 1 N N N 2.602 13.632 -2.522 6.311  0.902  0.031  H17 IUX 35 
# 
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 
IUX C04 C02 SING N N 1  
IUX C04 C05 SING N N 2  
IUX C01 C02 SING N N 3  
IUX C03 C02 SING N N 4  
IUX C02 C05 SING N N 5  
IUX C05 C06 SING N N 6  
IUX C05 N07 SING N N 7  
IUX O09 C08 DOUB N N 8  
IUX N07 C08 SING N N 9  
IUX C08 C10 SING N N 10 
IUX C10 N18 SING Y N 11 
IUX C10 C11 DOUB Y N 12 
IUX N18 C17 DOUB Y N 13 
IUX C11 C12 SING Y N 14 
IUX C17 N16 SING Y N 15 
IUX C12 N16 SING Y N 16 
IUX C12 C13 DOUB Y N 17 
IUX N16 C15 SING Y N 18 
IUX C13 C14 SING Y N 19 
IUX C15 C14 DOUB Y N 20 
IUX C13 H1  SING N N 21 
IUX C15 H2  SING N N 22 
IUX C17 H3  SING N N 23 
IUX C01 H4  SING N N 24 
IUX C01 H5  SING N N 25 
IUX C01 H6  SING N N 26 
IUX C03 H7  SING N N 27 
IUX C03 H8  SING N N 28 
IUX C03 H9  SING N N 29 
IUX C04 H10 SING N N 30 
IUX C04 H11 SING N N 31 
IUX C06 H12 SING N N 32 
IUX C06 H13 SING N N 33 
IUX C06 H14 SING N N 34 
IUX N07 H15 SING N N 35 
IUX C11 H16 SING N N 36 
IUX C14 H17 SING N N 37 
# 
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 
IUX InChI            InChI                1.06  "InChI=1S/C14H17N3O/c1-13(2)8-14(13,3)16-12(18)11-7-10-5-4-6-17(10)9-15-11/h4-7,9H,8H2,1-3H3,(H,16,18)/t14-/m0/s1" 
IUX InChIKey         InChI                1.06  AMNHFJHFCQKFMV-AWEZNQCLSA-N                                                                                        
IUX SMILES_CANONICAL CACTVS               3.385 "CC1(C)C[C@]1(C)NC(=O)c2cc3cccn3cn2"                                                                               
IUX SMILES           CACTVS               3.385 "CC1(C)C[C]1(C)NC(=O)c2cc3cccn3cn2"                                                                                
IUX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@]1(CC1(C)C)NC(=O)c2cc3cccn3cn2"                                                                              
IUX SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(CC1(C)NC(=O)c2cc3cccn3cn2)C"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           IUX 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[(1~{S})-1,2,2-trimethylcyclopropyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IUX "Create component"  2022-04-13 PDBE 
IUX "Modify descriptor" 2022-08-22 RCSB 
IUX "Initial release"   2023-08-16 RCSB 
# 
