data_A1BP5
# 
_chem_comp.id                                    A1BP5 
_chem_comp.name                                  "(2S)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-phenylpropane-1-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-13 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        294.369 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BP5 
_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        7HVX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1BP5 N1  N1  N 0 1 N N N N N N 5.424  16.306 20.942 1.439  0.594  0.543  N1  A1BP5 1  
A1BP5 C4  C1  C 0 1 N N N N N N 4.206  15.527 21.147 1.929  -0.367 -0.449 C4  A1BP5 2  
A1BP5 C5  C2  C 0 1 N N N N N N 6.969  15.965 23.172 -1.254 0.208  0.184  C5  A1BP5 3  
A1BP5 C6  C3  C 0 1 N N S N N N 8.260  15.534 23.874 -2.596 0.891  -0.088 C6  A1BP5 4  
A1BP5 C7  C4  C 0 1 N N N N N N 8.308  16.098 25.295 -2.574 1.524  -1.480 C7  A1BP5 5  
A1BP5 C8  C5  C 0 1 Y N N N N N 8.409  14.022 23.852 -3.702 -0.130 -0.018 C8  A1BP5 6  
A1BP5 C10 C6  C 0 1 Y N N N N N 9.472  12.034 23.001 -5.739 -0.917 0.966  C10 A1BP5 7  
A1BP5 C13 C7  C 0 1 Y N N N N N 7.650  13.221 24.695 -3.696 -1.216 -0.873 C13 A1BP5 8  
A1BP5 O1  O1  O 0 1 N N N N N N 7.855  16.556 20.789 -0.092 2.283  1.393  O1  A1BP5 9  
A1BP5 S   S1  S 0 1 N N N N N N 6.871  15.737 21.415 0.059  1.459  0.246  S   A1BP5 10 
A1BP5 O   O2  O 0 1 N N N N N N 6.865  14.334 21.168 0.269  2.025  -1.040 O   A1BP5 11 
A1BP5 C3  C8  C 0 1 Y N N N N N 3.538  15.277 19.835 3.353  -0.739 -0.127 C3  A1BP5 12 
A1BP5 N   N2  N 0 1 Y N N N N N 2.754  16.071 19.199 3.725  -1.725 0.638  N   A1BP5 13 
A1BP5 C2  C9  C 0 1 Y N N N N N 2.421  15.380 18.060 5.069  -1.748 0.690  C2  A1BP5 14 
A1BP5 O2  O3  O 0 1 Y N N N N N 3.765  14.088 19.211 4.446  -0.114 -0.585 O2  A1BP5 15 
A1BP5 C1  C10 C 0 1 Y N N N N N 3.028  14.190 18.046 5.523  -0.739 -0.071 C1  A1BP5 16 
A1BP5 C   C11 C 0 1 N N N N N N 3.124  13.041 17.110 6.967  -0.377 -0.310 C   A1BP5 17 
A1BP5 C12 C12 C 0 1 Y N N N N N 7.811  11.849 24.699 -4.710 -2.153 -0.809 C12 A1BP5 18 
A1BP5 C11 C13 C 0 1 Y N N N N N 8.724  11.255 23.855 -5.732 -2.003 0.110  C11 A1BP5 19 
A1BP5 C9  C14 C 0 1 Y N N N N N 9.317  13.412 23.001 -4.721 0.016  0.906  C9  A1BP5 20 
A1BP5 H7  H1  H 0 1 N N N N N N 5.492  16.474 19.959 1.922  0.721  1.375  H7  A1BP5 21 
A1BP5 H5  H2  H 0 1 N N N N N N 3.522  16.084 21.804 1.306  -1.261 -0.427 H5  A1BP5 22 
A1BP5 H6  H3  H 0 1 N N N N N N 4.462  14.565 21.615 1.887  0.082  -1.442 H6  A1BP5 23 
A1BP5 H8  H4  H 0 1 N N N N N N 6.828  17.037 23.373 -1.300 -0.318 1.137  H8  A1BP5 24 
A1BP5 H9  H5  H 0 1 N N N N N N 6.143  15.396 23.624 -1.040 -0.503 -0.614 H9  A1BP5 25 
A1BP5 H   H6  H 0 1 N N N N N N 9.104  15.964 23.315 -2.768 1.665  0.660  H   A1BP5 26 
A1BP5 H10 H7  H 0 1 N N N N N N 9.240  15.780 25.785 -2.402 0.750  -2.229 H10 A1BP5 27 
A1BP5 H12 H8  H 0 1 N N N N N N 8.272  17.197 25.255 -3.530 2.010  -1.674 H12 A1BP5 28 
A1BP5 H11 H9  H 0 1 N N N N N N 7.447  15.723 25.867 -1.774 2.262  -1.531 H11 A1BP5 29 
A1BP5 H14 H10 H 0 1 N N N N N N 10.181 11.571 22.330 -6.537 -0.800 1.684  H14 A1BP5 30 
A1BP5 H17 H11 H 0 1 N N N N N N 6.926  13.676 25.355 -2.898 -1.333 -1.591 H17 A1BP5 31 
A1BP5 H4  H12 H 0 1 N N N N N N 1.763  15.746 17.286 5.674  -2.451 1.245  H4  A1BP5 32 
A1BP5 H1  H13 H 0 1 N N N N N N 3.796  12.279 17.532 7.336  -0.915 -1.183 H1  A1BP5 33 
A1BP5 H2  H14 H 0 1 N N N N N N 2.125  12.606 16.960 7.049  0.696  -0.482 H2  A1BP5 34 
A1BP5 H3  H15 H 0 1 N N N N N N 3.522  13.387 16.145 7.559  -0.651 0.563  H3  A1BP5 35 
A1BP5 H16 H16 H 0 1 N N N N N N 7.219  11.240 25.366 -4.705 -3.001 -1.477 H16 A1BP5 36 
A1BP5 H15 H17 H 0 1 N N N N N N 8.852  10.183 23.863 -6.527 -2.732 0.157  H15 A1BP5 37 
A1BP5 H13 H18 H 0 1 N N N N N N 9.910  14.016 22.331 -4.723 0.862  1.577  H13 A1BP5 38 
# 
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 
A1BP5 C   C1  SING N N 1  
A1BP5 C1  C2  DOUB Y N 2  
A1BP5 C2  N   SING Y N 3  
A1BP5 N   C3  DOUB Y N 4  
A1BP5 C3  C4  SING N N 5  
A1BP5 C4  N1  SING N N 6  
A1BP5 N1  S   SING N N 7  
A1BP5 O   S   DOUB N N 8  
A1BP5 S   O1  DOUB N N 9  
A1BP5 C5  S   SING N N 10 
A1BP5 C6  C5  SING N N 11 
A1BP5 C7  C6  SING N N 12 
A1BP5 C8  C6  SING N N 13 
A1BP5 C8  C9  DOUB Y N 14 
A1BP5 C9  C10 SING Y N 15 
A1BP5 C10 C11 DOUB Y N 16 
A1BP5 C11 C12 SING Y N 17 
A1BP5 C12 C13 DOUB Y N 18 
A1BP5 C13 C8  SING Y N 19 
A1BP5 O2  C3  SING Y N 20 
A1BP5 C1  O2  SING Y N 21 
A1BP5 N1  H7  SING N N 22 
A1BP5 C4  H5  SING N N 23 
A1BP5 C4  H6  SING N N 24 
A1BP5 C5  H8  SING N N 25 
A1BP5 C5  H9  SING N N 26 
A1BP5 C6  H   SING N N 27 
A1BP5 C7  H10 SING N N 28 
A1BP5 C7  H12 SING N N 29 
A1BP5 C7  H11 SING N N 30 
A1BP5 C10 H14 SING N N 31 
A1BP5 C13 H17 SING N N 32 
A1BP5 C2  H4  SING N N 33 
A1BP5 C   H1  SING N N 34 
A1BP5 C   H2  SING N N 35 
A1BP5 C   H3  SING N N 36 
A1BP5 C12 H16 SING N N 37 
A1BP5 C11 H15 SING N N 38 
A1BP5 C9  H13 SING N N 39 
# 
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 
A1BP5 SMILES           ACDLabs              14.52   "O=S(=O)(NCc1ncc(C)o1)CC(C)c1ccccc1"                                                                                 
A1BP5 InChI            InChI                1.06    "InChI=1S/C14H18N2O3S/c1-11(13-6-4-3-5-7-13)10-20(17,18)16-9-14-15-8-12(2)19-14/h3-8,11,16H,9-10H2,1-2H3/t11-/m1/s1" 
A1BP5 InChIKey         InChI                1.06    ZXLBDYWEYRPSHD-LLVKDONJSA-N                                                                                          
A1BP5 SMILES_CANONICAL CACTVS               3.385   "C[C@H](C[S](=O)(=O)NCc1oc(C)cn1)c2ccccc2"                                                                           
A1BP5 SMILES           CACTVS               3.385   "C[CH](C[S](=O)(=O)NCc1oc(C)cn1)c2ccccc2"                                                                            
A1BP5 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cnc(o1)CNS(=O)(=O)C[C@@H](C)c2ccccc2"                                                                            
A1BP5 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cnc(o1)CNS(=O)(=O)CC(C)c2ccccc2"                                                                                 
# 
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 
A1BP5 "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-phenylpropane-1-sulfonamide"        
A1BP5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-~{N}-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-phenyl-propane-1-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BP5 "Create component" 2025-01-13 RCSB 
A1BP5 "Initial release"  2025-02-26 RCSB 
# 
