data_51I
# 
_chem_comp.id                                    51I 
_chem_comp.name                                  "2-azanyl-5-[(4-propylphenyl)methyl]-1,3-thiazole-4-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-09 
_chem_comp.pdbx_modified_date                    2023-10-27 
_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                        276.354 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     51I 
_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        8HXE 
_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 
51I N01 N1  N 0 1 N N N 11.881 3.624 25.445 4.005  2.290  1.508  N01 51I 1  
51I C02 C1  C 0 1 Y N N 11.096 4.595 26.159 3.228  1.406  0.780  C02 51I 2  
51I N03 N2  N 0 1 Y N N 9.983  5.193 25.720 3.094  0.145  1.038  N03 51I 3  
51I C04 C2  C 0 1 Y N N 9.447  6.069 26.634 2.299  -0.558 0.225  C04 51I 4  
51I C05 C3  C 0 1 N N N 8.209  6.885 26.316 2.059  -1.997 0.405  C05 51I 5  
51I O06 O1  O 0 1 N N N 8.041  7.932 26.991 2.651  -2.658 1.421  O06 51I 6  
51I O07 O2  O 0 1 N N N 7.413  6.585 25.394 1.327  -2.592 -0.362 O07 51I 7  
51I C08 C4  C 0 1 Y N N 10.155 6.239 27.869 1.733  0.153  -0.775 C08 51I 8  
51I C09 C5  C 0 1 N N N 9.849  7.133 29.067 0.800  -0.390 -1.827 C09 51I 9  
51I C10 C6  C 0 1 Y N N 10.608 6.838 30.386 -0.623 -0.281 -1.341 C10 51I 10 
51I C11 C7  C 0 1 Y N N 9.935  6.215 31.436 -1.190 -1.318 -0.624 C11 51I 11 
51I C12 C8  C 0 1 Y N N 10.585 5.949 32.639 -2.494 -1.218 -0.179 C12 51I 12 
51I C13 C9  C 0 1 Y N N 11.910 6.321 32.830 -3.232 -0.080 -0.449 C13 51I 13 
51I C14 C10 C 0 1 N N N 12.610 6.023 34.176 -4.654 0.029  0.036  C14 51I 14 
51I C15 C11 C 0 1 N N N 11.774 6.503 35.380 -4.671 0.660  1.429  C15 51I 15 
51I C16 C12 C 0 1 N N N 12.465 6.495 36.746 -6.115 0.771  1.922  C16 51I 16 
51I C17 C13 C 0 1 Y N N 12.585 6.957 31.789 -2.664 0.957  -1.165 C17 51I 17 
51I C18 C14 C 0 1 Y N N 11.939 7.219 30.582 -1.358 0.859  -1.607 C18 51I 18 
51I S19 S1  S 0 1 Y N N 11.446 5.208 27.708 2.266  1.826  -0.633 S19 51I 19 
51I H1  H1  H 0 1 N N N 11.468 3.453 24.550 4.049  3.224  1.249  H1  51I 20 
51I H2  H2  H 0 1 N N N 12.810 3.972 25.322 4.504  1.977  2.279  H2  51I 21 
51I H3  H3  H 0 1 N N N 7.268  8.388 26.681 2.462  -3.603 1.498  H3  51I 22 
51I H4  H4  H 0 1 N N N 10.083 8.168 28.776 0.915  0.184  -2.746 H4  51I 23 
51I H5  H5  H 0 1 N N N 8.773  7.046 29.278 1.039  -1.436 -2.019 H5  51I 24 
51I H6  H6  H 0 1 N N N 8.899  5.936 31.315 -0.614 -2.207 -0.413 H6  51I 25 
51I H7  H7  H 0 1 N N N 10.052 5.447 33.433 -2.938 -2.028 0.381  H7  51I 26 
51I H8  H8  H 0 1 N N N 12.767 4.938 34.262 -5.226 0.652  -0.652 H8  51I 27 
51I H9  H9  H 0 1 N N N 13.583 6.536 34.192 -5.100 -0.965 0.082  H9  51I 28 
51I H10 H10 H 0 1 N N N 11.456 7.536 35.174 -4.099 0.037  2.117  H10 51I 29 
51I H11 H11 H 0 1 N N N 10.889 5.854 35.451 -4.225 1.654  1.384  H11 51I 30 
51I H12 H12 H 0 1 N N N 11.765 6.857 37.514 -6.561 -0.223 1.968  H12 51I 31 
51I H13 H13 H 0 1 N N N 12.780 5.470 36.991 -6.127 1.220  2.915  H13 51I 32 
51I H14 H14 H 0 1 N N N 13.347 7.152 36.715 -6.687 1.394  1.234  H14 51I 33 
51I H15 H15 H 0 1 N N N 13.617 7.249 31.919 -3.240 1.846  -1.376 H15 51I 34 
51I H16 H16 H 0 1 N N N 12.473 7.722 29.789 -0.913 1.671  -2.163 H16 51I 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 
51I O07 C05 DOUB N N 1  
51I N01 C02 SING N N 2  
51I N03 C02 DOUB Y N 3  
51I N03 C04 SING Y N 4  
51I C02 S19 SING Y N 5  
51I C05 C04 SING N N 6  
51I C05 O06 SING N N 7  
51I C04 C08 DOUB Y N 8  
51I S19 C08 SING Y N 9  
51I C08 C09 SING N N 10 
51I C09 C10 SING N N 11 
51I C10 C18 DOUB Y N 12 
51I C10 C11 SING Y N 13 
51I C18 C17 SING Y N 14 
51I C11 C12 DOUB Y N 15 
51I C17 C13 DOUB Y N 16 
51I C12 C13 SING Y N 17 
51I C13 C14 SING N N 18 
51I C14 C15 SING N N 19 
51I C15 C16 SING N N 20 
51I N01 H1  SING N N 21 
51I N01 H2  SING N N 22 
51I O06 H3  SING N N 23 
51I C09 H4  SING N N 24 
51I C09 H5  SING N N 25 
51I C11 H6  SING N N 26 
51I C12 H7  SING N N 27 
51I C14 H8  SING N N 28 
51I C14 H9  SING N N 29 
51I C15 H10 SING N N 30 
51I C15 H11 SING N N 31 
51I C16 H12 SING N N 32 
51I C16 H13 SING N N 33 
51I C16 H14 SING N N 34 
51I C17 H15 SING N N 35 
51I C18 H16 SING N N 36 
# 
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 
51I InChI            InChI                1.06  "InChI=1S/C14H16N2O2S/c1-2-3-9-4-6-10(7-5-9)8-11-12(13(17)18)16-14(15)19-11/h4-7H,2-3,8H2,1H3,(H2,15,16)(H,17,18)" 
51I InChIKey         InChI                1.06  SYFGCASYKCRAIZ-UHFFFAOYSA-N                                                                                        
51I SMILES_CANONICAL CACTVS               3.385 "CCCc1ccc(Cc2sc(N)nc2C(O)=O)cc1"                                                                                   
51I SMILES           CACTVS               3.385 "CCCc1ccc(Cc2sc(N)nc2C(O)=O)cc1"                                                                                   
51I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCc1ccc(cc1)Cc2c(nc(s2)N)C(=O)O"                                                                                 
51I SMILES           "OpenEye OEToolkits" 2.0.7 "CCCc1ccc(cc1)Cc2c(nc(s2)N)C(=O)O"                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           51I 
_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-azanyl-5-[(4-propylphenyl)methyl]-1,3-thiazole-4-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
51I "Create component" 2023-01-09 PDBC 
51I "Initial release"  2023-11-01 RCSB 
# 
