data_T9X
# 
_chem_comp.id                                    T9X 
_chem_comp.name                                  "5-(propan-2-yl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H15 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-28 
_chem_comp.pdbx_modified_date                    2023-11-24 
_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                        181.235 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T9X 
_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        7GPM 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
T9X N1  N1  N 0 1 Y N N N N N -4.365 12.442 -41.256 0.068  0.367  -1.009 N1  T9X 1  
T9X C4  C1  C 0 1 Y N N N N N -4.653 11.226 -40.895 -0.354 0.065  0.182  C4  T9X 2  
T9X C5  C2  C 0 1 N N S N N N -4.106 10.535 -39.675 -1.792 0.009  0.632  C5  T9X 3  
T9X C6  C3  C 0 1 N N N N N N -3.387 11.494 -38.716 -2.477 -1.263 0.085  C6  T9X 4  
T9X C7  C4  C 0 1 N N N N N N -1.944 11.493 -39.207 -3.914 -0.824 -0.266 C7  T9X 5  
T9X C8  C5  C 0 1 N N N N N N -1.736 10.087 -39.759 -3.976 0.675  0.099  C8  T9X 6  
T9X N   N2  N 0 1 Y N N N N N -5.440 10.536 -41.778 0.727  -0.187 0.941  N   T9X 7  
T9X C   C6  C 0 1 N N N N N N -6.271 9.714  -44.490 3.840  -1.274 -0.351 C   T9X 8  
T9X O   O1  O 0 1 Y N N N N N -5.005 12.563 -42.509 1.279  0.324  -1.049 O   T9X 9  
T9X C1  C7  C 0 1 N N N N N N -6.254 11.163 -44.063 3.211  -0.185 0.521  C1  T9X 10 
T9X C2  C8  C 0 1 N N N N N N -7.657 11.710 -44.034 3.948  1.137  0.297  C2  T9X 11 
T9X C3  C9  C 0 1 Y N N N N N -5.600 11.382 -42.739 1.760  -0.020 0.149  C3  T9X 12 
T9X N2  N3  N 0 1 N N N N N N -3.084 9.528  -39.991 -2.564 1.133  0.042  N2  T9X 13 
T9X H1  H1  H 0 1 N N N N N N -4.936 10.056 -39.134 -1.850 0.034  1.720  H1  T9X 14 
T9X H2  H2  H 0 1 N N N N N N -3.820 12.504 -38.775 -1.961 -1.617 -0.807 H2  T9X 15 
T9X H3  H3  H 0 1 N N N N N N -3.448 11.129 -37.680 -2.492 -2.042 0.847  H3  T9X 16 
T9X H4  H4  H 0 1 N N N N N N -1.250 11.693 -38.377 -4.103 -0.963 -1.330 H4  T9X 17 
T9X H5  H5  H 0 1 N N N N N N -1.800 12.247 -39.995 -4.636 -1.389 0.324  H5  T9X 18 
T9X H6  H6  H 0 1 N N N N N N -1.188 9.470  -39.032 -4.581 1.217  -0.627 H6  T9X 19 
T9X H7  H7  H 0 1 N N N N N N -1.173 10.128 -40.703 -4.380 0.805  1.103  H7  T9X 20 
T9X H8  H8  H 0 1 N N N N N N -5.242 9.324  -44.508 4.890  -1.393 -0.082 H8  T9X 21 
T9X H9  H9  H 0 1 N N N N N N -6.872 9.129  -43.778 3.315  -2.216 -0.191 H9  T9X 22 
T9X H10 H10 H 0 1 N N N N N N -6.711 9.633  -45.495 3.764  -0.989 -1.400 H10 T9X 23 
T9X H11 H11 H 0 1 N N N N N N -5.688 11.728 -44.818 3.287  -0.470 1.570  H11 T9X 24 
T9X H12 H12 H 0 1 N N N N N N -7.634 12.765 -43.722 3.872  1.422  -0.752 H12 T9X 25 
T9X H13 H13 H 0 1 N N N N N N -8.101 11.634 -45.038 3.500  1.913  0.918  H13 T9X 26 
T9X H14 H14 H 0 1 N N N N N N -8.262 11.130 -43.321 4.998  1.018  0.565  H14 T9X 27 
T9X H15 H15 H 0 1 N N N N N N -3.170 9.258  -40.950 -2.278 1.308  -0.909 H15 T9X 28 
# 
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 
T9X C  C1  SING N N 1  
T9X C1 C2  SING N N 2  
T9X C1 C3  SING N N 3  
T9X C3 O   SING Y N 4  
T9X C3 N   DOUB Y N 5  
T9X O  N1  SING Y N 6  
T9X N  C4  SING Y N 7  
T9X N1 C4  DOUB Y N 8  
T9X C4 C5  SING N N 9  
T9X N2 C8  SING N N 10 
T9X N2 C5  SING N N 11 
T9X C8 C7  SING N N 12 
T9X C5 C6  SING N N 13 
T9X C7 C6  SING N N 14 
T9X C5 H1  SING N N 15 
T9X C6 H2  SING N N 16 
T9X C6 H3  SING N N 17 
T9X C7 H4  SING N N 18 
T9X C7 H5  SING N N 19 
T9X C8 H6  SING N N 20 
T9X C8 H7  SING N N 21 
T9X C  H8  SING N N 22 
T9X C  H9  SING N N 23 
T9X C  H10 SING N N 24 
T9X C1 H11 SING N N 25 
T9X C2 H12 SING N N 26 
T9X C2 H13 SING N N 27 
T9X C2 H14 SING N N 28 
T9X N2 H15 SING N N 29 
# 
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 
T9X SMILES           ACDLabs              12.01 "CC(C)c1nc(no1)C1NCCC1"                                                               
T9X InChI            InChI                1.06  "InChI=1S/C9H15N3O/c1-6(2)9-11-8(12-13-9)7-4-3-5-10-7/h6-7,10H,3-5H2,1-2H3/t7-/m0/s1" 
T9X InChIKey         InChI                1.06  WKTDGUSTKNDUEI-ZETCQYMHSA-N                                                           
T9X SMILES_CANONICAL CACTVS               3.385 "CC(C)c1onc(n1)[C@@H]2CCCN2"                                                          
T9X SMILES           CACTVS               3.385 "CC(C)c1onc(n1)[CH]2CCCN2"                                                            
T9X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)c1nc(no1)[C@@H]2CCCN2"                                                          
T9X SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)c1nc(no1)C2CCCN2"                                                               
# 
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 
T9X "SYSTEMATIC NAME" ACDLabs              12.01 "5-(propan-2-yl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole"  
T9X "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-propan-2-yl-3-[(2~{S})-pyrrolidin-2-yl]-1,2,4-oxadiazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
T9X "Create component" 2023-08-28 RCSB 
T9X "Initial release"  2023-11-29 RCSB 
# 
