data_JRD
# 
_chem_comp.id                                    JRD 
_chem_comp.name                                  "N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-09-18 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        327.401 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JRD 
_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        6MHD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
JRD O   O1  O 0 1 N N N N N N 28.462 3.952  10.363 1.919  2.897  -0.465 O   JRD 1  
JRD C   C1  C 0 1 N N N N N N 27.592 4.113  9.520  0.988  2.122  -0.419 C   JRD 2  
JRD C1  C2  C 0 1 N N N N N N 27.402 3.126  8.388  -0.337 2.567  0.146  C1  JRD 3  
JRD C2  C3  C 0 1 N N N N N N 28.160 1.835  8.612  -0.236 4.027  0.592  C2  JRD 4  
JRD N   N1  N 0 1 N N N N N N 26.772 5.259  9.574  1.135  0.863  -0.878 N   JRD 5  
JRD C5  C4  C 0 1 N N N N N N 26.424 5.900  8.305  2.421  0.432  -1.433 C5  JRD 6  
JRD C6  C5  C 0 1 Y N N N N N 24.982 6.253  8.201  3.278  -0.138 -0.331 C6  JRD 7  
JRD O1  O2  O 0 1 Y N N N N N 24.603 7.538  8.354  4.141  0.534  0.443  O1  JRD 8  
JRD N1  N2  N 0 1 Y N N N N N 23.186 7.596  8.285  4.684  -0.195 1.240  N1  JRD 9  
JRD C8  C6  C 0 1 Y N N N N N 22.780 6.322  8.084  4.275  -1.425 1.120  C8  JRD 10 
JRD C9  C7  C 0 1 N N N N N N 21.331 5.953  7.998  4.723  -2.609 1.938  C9  JRD 11 
JRD C7  C8  C 0 1 Y N N N N N 23.903 5.481  8.019  3.322  -1.429 0.075  C7  JRD 12 
JRD C10 C9  C 0 1 Y N N N N N 26.589 5.993  10.746 0.069  -0.026 -0.825 C10 JRD 13 
JRD S1  S1  S 0 1 Y N N N N N 26.937 5.366  12.331 0.106  -1.696 -1.382 S1  JRD 14 
JRD C18 C10 C 0 1 Y N N N N N 26.175 6.769  12.978 -1.578 -1.894 -0.905 C18 JRD 15 
JRD C11 C11 C 0 1 Y N N N N N 25.729 7.593  11.992 -2.008 -0.729 -0.387 C11 JRD 16 
JRD N2  N3  N 0 1 Y N N N N N 25.998 7.154  10.716 -1.108 0.244  -0.352 N2  JRD 17 
JRD C12 C12 C 0 1 Y N N N N N 24.921 8.815  12.144 -3.391 -0.548 0.117  C12 JRD 18 
JRD C17 C13 C 0 1 Y N N N N N 23.992 8.926  13.176 -3.788 0.679  0.646  C17 JRD 19 
JRD C16 C14 C 0 1 Y N N N N N 23.070 9.959  13.180 -5.076 0.842  1.112  C16 JRD 20 
JRD C15 C15 C 0 1 Y N N N N N 23.116 10.940 12.212 -5.973 -0.210 1.057  C15 JRD 21 
JRD C14 C16 C 0 1 Y N N N N N 24.057 10.867 11.208 -5.585 -1.430 0.534  C14 JRD 22 
JRD C13 C17 C 0 1 Y N N N N N 24.948 9.809  11.161 -4.300 -1.603 0.059  C13 JRD 23 
JRD H   H1  H 0 1 N N N N N N 27.758 3.587  7.455  -1.108 2.473  -0.619 H   JRD 24 
JRD H1  H2  H 0 1 N N N N N N 26.330 2.895  8.297  -0.595 1.943  1.001  H1  JRD 25 
JRD H2  H3  H 0 1 N N N N N N 27.988 1.156  7.764  0.535  4.121  1.357  H2  JRD 26 
JRD H4  H4  H 0 1 N Y N N N N 29.235 2.051  8.696  0.023  4.651  -0.263 H4  JRD 27 
JRD H10 H5  H 0 1 N N N N N N 26.675 5.211  7.485  2.251  -0.331 -2.193 H10 JRD 28 
JRD H9  H6  H 0 1 N N N N N N 27.017 6.821  8.205  2.928  1.286  -1.882 H9  JRD 29 
JRD H13 H7  H 0 1 N N N N N N 20.714 6.855  8.122  4.081  -2.711 2.812  H13 JRD 30 
JRD H12 H8  H 0 1 N N N N N N 21.126 5.500  7.017  4.659  -3.514 1.332  H12 JRD 31 
JRD H14 H9  H 0 1 N N N N N N 21.089 5.232  8.793  5.754  -2.460 2.259  H14 JRD 32 
JRD H11 H10 H 0 1 N N N N N N 23.897 4.414  7.854  2.764  -2.268 -0.312 H11 JRD 33 
JRD H20 H11 H 0 1 N N N N N N 26.065 6.969  14.034 -2.165 -2.794 -1.011 H20 JRD 34 
JRD H19 H12 H 0 1 N N N N N N 23.991 8.202  13.978 -3.089 1.501  0.689  H19 JRD 35 
JRD H18 H13 H 0 1 N N N N N N 22.310 9.997  13.946 -5.385 1.793  1.522  H18 JRD 36 
JRD H17 H14 H 0 1 N N N N N N 22.417 11.763 12.241 -6.980 -0.078 1.425  H17 JRD 37 
JRD H16 H15 H 0 1 N N N N N N 24.099 11.639 10.454 -6.289 -2.248 0.494  H16 JRD 38 
JRD H15 H16 H 0 1 N N N N N N 25.669 9.751  10.359 -3.998 -2.556 -0.349 H15 JRD 39 
JRD H3  H17 H 0 1 N N N N N N 27.808 1.359  9.539  -1.194 4.349  1.000  H3  JRD 40 
# 
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 
JRD C9  C8  SING N N 1  
JRD C7  C8  SING Y N 2  
JRD C7  C6  DOUB Y N 3  
JRD C8  N1  DOUB Y N 4  
JRD C6  C5  SING N N 5  
JRD C6  O1  SING Y N 6  
JRD N1  O1  SING Y N 7  
JRD C5  N   SING N N 8  
JRD C1  C2  SING N N 9  
JRD C1  C   SING N N 10 
JRD C   N   SING N N 11 
JRD C   O   DOUB N N 12 
JRD N   C10 SING N N 13 
JRD N2  C10 DOUB Y N 14 
JRD N2  C11 SING Y N 15 
JRD C10 S1  SING Y N 16 
JRD C13 C14 DOUB Y N 17 
JRD C13 C12 SING Y N 18 
JRD C14 C15 SING Y N 19 
JRD C11 C12 SING N N 20 
JRD C11 C18 DOUB Y N 21 
JRD C12 C17 DOUB Y N 22 
JRD C15 C16 DOUB Y N 23 
JRD S1  C18 SING Y N 24 
JRD C17 C16 SING Y N 25 
JRD C1  H   SING N N 26 
JRD C1  H1  SING N N 27 
JRD C2  H2  SING N N 28 
JRD C2  H4  SING N N 29 
JRD C5  H10 SING N N 30 
JRD C5  H9  SING N N 31 
JRD C9  H13 SING N N 32 
JRD C9  H12 SING N N 33 
JRD C9  H14 SING N N 34 
JRD C7  H11 SING N N 35 
JRD C18 H20 SING N N 36 
JRD C17 H19 SING N N 37 
JRD C16 H18 SING N N 38 
JRD C15 H17 SING N N 39 
JRD C14 H16 SING N N 40 
JRD C13 H15 SING N N 41 
JRD C2  H3  SING N N 42 
# 
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 
JRD SMILES           ACDLabs              12.01 "O=C(N(c2scc(c1ccccc1)n2)Cc3onc(C)c3)CC"                                                                           
JRD InChI            InChI                1.03  "InChI=1S/C17H17N3O2S/c1-3-16(21)20(10-14-9-12(2)19-22-14)17-18-15(11-23-17)13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3" 
JRD InChIKey         InChI                1.03  CFQVOLILATVGHO-UHFFFAOYSA-N                                                                                        
JRD SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N(Cc1onc(C)c1)c2scc(n2)c3ccccc3"                                                                           
JRD SMILES           CACTVS               3.385 "CCC(=O)N(Cc1onc(C)c1)c2scc(n2)c3ccccc3"                                                                           
JRD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N(Cc1cc(no1)C)c2nc(cs2)c3ccccc3"                                                                           
JRD SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N(Cc1cc(no1)C)c2nc(cs2)c3ccccc3"                                                                           
# 
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 
JRD "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide"       
JRD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(3-methyl-1,2-oxazol-5-yl)methyl]-~{N}-(4-phenyl-1,3-thiazol-2-yl)propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JRD "Create component"   2018-09-18 RCSB 
JRD "Other modification" 2019-02-08 RCSB 
JRD "Initial release"    2019-02-20 RCSB 
JRD "Modify PCM"         2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            JRD 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C2 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
