data_1HI
# 
_chem_comp.id                                    1HI 
_chem_comp.name                                  "2-[(3S)-piperidin-3-yl]-1,3-benzoxazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H14 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-10-13 
_chem_comp.pdbx_modified_date                    2023-10-13 
_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                        202.252 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1HI 
_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        8H43 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
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 
1HI C4  C1  C 0 1 Y N N 9.293  15.977 -18.823 -2.895 -1.483 0.043  C4  1HI 1  
1HI C5  C2  C 0 1 Y N N 8.071  14.572 -17.257 -4.354 0.423  -0.024 C5  1HI 2  
1HI C6  C3  C 0 1 Y N N 8.948  14.707 -18.345 -4.167 -0.951 0.019  C6  1HI 3  
1HI C8  C4  C 0 1 Y N N 8.173  19.160 -17.561 0.148  0.354  0.002  C8  1HI 4  
1HI C10 C5  C 0 1 N N S 8.073  20.713 -17.495 1.640  0.565  0.004  C10 1HI 5  
1HI C13 C6  C 0 1 N N N 8.317  23.387 -17.552 4.315  -0.545 -0.017 C13 1HI 6  
1HI C15 C7  C 0 1 N N N 8.221  21.317 -18.921 2.254  -0.120 -1.219 C15 1HI 7  
1HI C1  C8  C 0 1 Y N N 7.898  17.026 -17.136 -1.979 0.750  -0.022 C1  1HI 8  
1HI C11 C9  C 0 1 N N N 9.110  21.215 -16.540 2.240  -0.038 1.276  C11 1HI 9  
1HI C12 C10 C 0 1 N N N 9.225  22.705 -16.516 3.762  0.127  1.241  C12 1HI 10 
1HI C2  C11 C 0 1 Y N N 8.749  17.155 -18.195 -1.793 -0.641 0.022  C2  1HI 11 
1HI C3  C12 C 0 1 Y N N 7.539  15.712 -16.646 -3.272 1.274  -0.044 C3  1HI 12 
1HI N14 N1  N 0 1 N N N 8.512  22.768 -18.910 3.710  0.068  -1.207 N14 1HI 13 
1HI N7  N2  N 0 1 Y N N 7.550  18.350 -16.756 -0.737 1.305  -0.032 N7  1HI 14 
1HI O9  O1  O 0 1 Y N N 8.892  18.462 -18.422 -0.458 -0.843 0.036  O9  1HI 15 
1HI H1  H1  H 0 1 N N N 9.966  16.074 -19.662 -2.757 -2.553 0.081  H1  1HI 16 
1HI H2  H2  H 0 1 N N N 7.808  13.590 -16.893 -5.355 0.828  -0.041 H2  1HI 17 
1HI H3  H3  H 0 1 N N N 9.359  13.826 -18.816 -5.024 -1.608 0.035  H3  1HI 18 
1HI H4  H4  H 0 1 N N N 7.076  20.977 -17.112 1.856  1.633  -0.030 H4  1HI 19 
1HI H5  H5  H 0 1 N N N 8.565  24.457 -17.603 5.397  -0.417 -0.053 H5  1HI 20 
1HI H6  H6  H 0 1 N N N 7.267  23.268 -17.247 4.076  -1.609 0.004  H6  1HI 21 
1HI H7  H7  H 0 1 N N N 7.282  21.152 -19.470 2.025  -1.185 -1.192 H7  1HI 22 
1HI H8  H8  H 0 1 N N N 9.043  20.799 -19.437 1.839  0.318  -2.127 H8  1HI 23 
1HI H9  H9  H 0 1 N N N 8.849  20.869 -15.529 1.838  0.477  2.149  H9  1HI 24 
1HI H10 H10 H 0 1 N N N 10.084 20.795 -16.831 1.990  -1.098 1.330  H10 1HI 25 
1HI H11 H11 H 0 1 N N N 10.269 22.981 -16.727 4.199  -0.339 2.125  H11 1HI 26 
1HI H12 H12 H 0 1 N N N 8.947  23.063 -15.514 4.013  1.188  1.227  H12 1HI 27 
1HI H13 H13 H 0 1 N N N 6.862  15.612 -15.811 -3.423 2.343  -0.078 H13 1HI 28 
1HI H14 H14 H 0 1 N N N 9.461  22.906 -19.192 4.128  -0.293 -2.052 H14 1HI 29 
# 
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 
1HI C15 N14 SING N N 1  
1HI C15 C10 SING N N 2  
1HI N14 C13 SING N N 3  
1HI C4  C6  DOUB Y N 4  
1HI C4  C2  SING Y N 5  
1HI O9  C2  SING Y N 6  
1HI O9  C8  SING Y N 7  
1HI C6  C5  SING Y N 8  
1HI C2  C1  DOUB Y N 9  
1HI C8  C10 SING N N 10 
1HI C8  N7  DOUB Y N 11 
1HI C13 C12 SING N N 12 
1HI C10 C11 SING N N 13 
1HI C5  C3  DOUB Y N 14 
1HI C1  N7  SING Y N 15 
1HI C1  C3  SING Y N 16 
1HI C11 C12 SING N N 17 
1HI C4  H1  SING N N 18 
1HI C5  H2  SING N N 19 
1HI C6  H3  SING N N 20 
1HI C10 H4  SING N N 21 
1HI C13 H5  SING N N 22 
1HI C13 H6  SING N N 23 
1HI C15 H7  SING N N 24 
1HI C15 H8  SING N N 25 
1HI C11 H9  SING N N 26 
1HI C11 H10 SING N N 27 
1HI C12 H11 SING N N 28 
1HI C12 H12 SING N N 29 
1HI C3  H13 SING N N 30 
1HI N14 H14 SING N N 31 
# 
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 
1HI InChI            InChI                1.06  "InChI=1S/C12H14N2O/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2/t9-/m0/s1" 
1HI InChIKey         InChI                1.06  MNJITFGKRQIUJN-VIFPVBQESA-N                                                                         
1HI SMILES_CANONICAL CACTVS               3.385 "C1CNC[C@H](C1)c2oc3ccccc3n2"                                                                       
1HI SMILES           CACTVS               3.385 "C1CNC[CH](C1)c2oc3ccccc3n2"                                                                        
1HI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)nc(o2)[C@H]3CCCNC3"                                                                     
1HI SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)nc(o2)C3CCCNC3"                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           1HI 
_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        "2-[(3~{S})-piperidin-3-yl]-1,3-benzoxazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1HI "Create component" 2022-10-13 PDBC 
1HI "Initial release"  2023-10-18 RCSB 
# 
