data_1OE
#

_chem_comp.id                                   1OE
_chem_comp.name                                 "2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]ethanoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H14 Cl N3 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-07-06
_chem_comp.pdbx_modified_date                   2021-10-08
_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                       411.861
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    1OE
_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       7F8U
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
1OE  N    N1   N   0  1  Y  N  N  10.958  20.778  58.620   3.638   0.104   0.425  N     1OE   1  
1OE  CA   C1   C   0  1  N  N  N  11.117  22.095  59.211   3.885   1.432   0.992  CA    1OE   2  
1OE  C    C2   C   0  1  N  N  N   9.769  22.697  59.591   4.184   2.405  -0.119  C     1OE   3  
1OE  O    O1   O   0  1  N  N  N   8.720  22.017  59.506   4.189   2.028  -1.267  O     1OE   4  
1OE  OXT  O2   O   0  1  N  N  N   9.702  23.882  59.990   4.443   3.691   0.166  OXT   1OE   5  
1OE  CAE  C3   C   0  1  Y  N  N   4.382  19.875  49.876  -7.432  -0.707  -0.803  CAE   1OE   6  
1OE  CAF  C4   C   0  1  Y  N  N   5.696  19.518  50.160  -6.984   0.458  -1.399  CAF   1OE   7  
1OE  CAG  C5   C   0  1  Y  N  N  12.231  17.022  59.733   6.046  -3.078  -0.632  CAG   1OE   8  
1OE  CAH  C6   C   0  1  Y  N  N  12.576  18.086  60.558   6.697  -1.967  -0.113  CAH   1OE   9  
1OE  CAI  C7   C   0  1  Y  N  N   3.740  20.861  50.628  -6.592  -1.439   0.017  CAI   1OE  10  
1OE  CAJ  C8   C   0  1  Y  N  N   6.376  20.150  51.188  -5.693   0.897  -1.180  CAJ   1OE  11  
1OE  CAK  C9   C   0  1  Y  N  N  11.493  17.276  58.594   4.688  -3.087  -0.770  CAK   1OE  12  
1OE  CAL  C10  C   0  1  Y  N  N  12.193  19.386  60.277   5.985  -0.852   0.271  CAL   1OE  13  
1OE  CAM  C11  C   0  1  Y  N  N   6.706  23.170  53.231  -3.169   1.905   0.202  CAM   1OE  14  
1OE  CAN  C12  C   0  1  Y  N  N  10.374  19.151  57.261   2.559  -1.662  -0.415  CAN   1OE  15  
1OE  CAT  C13  C   0  1  N  N  N   9.599  21.408  56.552   1.117   0.292   0.239  CAT   1OE  16  
1OE  CAU  C14  C   0  1  Y  N  N   4.427  21.483  51.655  -5.299  -1.010   0.243  CAU   1OE  17  
1OE  CAV  C15  C   0  1  Y  N  N   6.504  21.788  53.042  -3.454   0.630  -0.117  CAV   1OE  18  
1OE  CAW  C16  C   0  1  Y  N  N   7.741  21.605  54.921  -1.242   0.335   0.025  CAW   1OE  19  
1OE  CAX  C17  C   0  1  Y  N  N   5.731  21.130  51.923  -4.842   0.164  -0.356  CAX   1OE  20  
1OE  CAY  C18  C   0  1  Y  N  N  10.310  20.501  57.510   2.401  -0.408   0.085  CAY   1OE  21  
1OE  CAZ  C19  C   0  1  Y  N  N  11.104  18.589  58.307   3.942  -1.965  -0.389  CAZ   1OE  22  
1OE  CBA  C20  C   0  1  Y  N  N  11.444  19.639  59.132   4.600  -0.836   0.138  CBA   1OE  23  
1OE  NAP  N2   N   0  1  Y  N  N   7.083  20.989  53.963  -2.409  -0.182  -0.204  NAP   1OE  24  
1OE  NAQ  N3   N   0  1  N  N  N   8.444  20.853  55.918  -0.037  -0.353  -0.019  NAQ   1OE  25  
1OE  OAB  O3   O   0  1  N  N  N   9.979  22.493  56.317   1.098   1.454   0.599  OAB   1OE  26  
1OE  SAR  S1   S   0  1  Y  N  N   7.654  23.269  54.628  -1.423   2.046   0.400  SAR   1OE  27  
1OE  CLA  CL1  CL  0  0  N  N  N   3.659  22.759  52.621  -4.246  -1.929   1.272  CLAD  1OE  28  
1OE  H1   H1   H   0  1  N  N  N  11.739  22.010  60.114   3.002   1.764   1.538  H1    1OE  29  
1OE  H2   H2   H   0  1  N  N  N  11.613  22.756  58.485   4.736   1.384   1.671  H2    1OE  30  
1OE  H3   H3   H   0  1  N  N  N   8.798  24.101  60.182   4.629   4.277  -0.580  H3    1OE  31  
1OE  H4   H4   H   0  1  N  N  N   3.855  19.387  49.069  -8.444  -1.043  -0.974  H4    1OE  32  
1OE  H5   H5   H   0  1  N  N  N   6.185  18.749  49.580  -7.644   1.025  -2.038  H5    1OE  33  
1OE  H6   H6   H   0  1  N  N  N  12.535  16.015  59.978   6.620  -3.944  -0.930  H6    1OE  34  
1OE  H7   H7   H   0  1  N  N  N  13.161  17.893  61.445   7.772  -1.976  -0.010  H7    1OE  35  
1OE  H8   H8   H   0  1  N  N  N   2.718  21.135  50.410  -6.948  -2.347   0.480  H8    1OE  36  
1OE  H9   H9   H   0  1  N  N  N   7.397  19.881  51.414  -5.345   1.806  -1.647  H9    1OE  37  
1OE  H10  H10  H   0  1  N  N  N  11.219  16.469  57.931   4.191  -3.956  -1.175  H10   1OE  38  
1OE  H11  H11  H   0  1  N  N  N  12.472  20.193  60.938   6.501   0.007   0.674  H11   1OE  39  
1OE  H12  H12  H   0  1  N  N  N   6.338  23.982  52.621  -3.885   2.705   0.313  H12   1OE  40  
1OE  H13  H13  H   0  1  N  N  N   9.943  18.628  56.420   1.771  -2.312  -0.766  H13   1OE  41  
1OE  H14  H14  H   0  1  N  N  N   8.126  19.939  56.171  -0.027  -1.299  -0.235  H14   1OE  42  
#   #
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
1OE  CAE  CAF  DOUB  Y  N   1  
1OE  CAE  CAI  SING  Y  N   2  
1OE  CAF  CAJ  SING  Y  N   3  
1OE  CAI  CAU  DOUB  Y  N   4  
1OE  CAJ  CAX  DOUB  Y  N   5  
1OE  CAU  CAX  SING  Y  N   6  
1OE  CAU  CLA  SING  N  N   7  
1OE  CAX  CAV  SING  N  N   8  
1OE  CAV  CAM  DOUB  Y  N   9  
1OE  CAV  NAP  SING  Y  N  10  
1OE  CAM  SAR  SING  Y  N  11  
1OE  NAP  CAW  DOUB  Y  N  12  
1OE  SAR  CAW  SING  Y  N  13  
1OE  CAW  NAQ  SING  N  N  14  
1OE  NAQ  CAT  SING  N  N  15  
1OE  OAB  CAT  DOUB  N  N  16  
1OE  CAT  CAY  SING  N  N  17  
1OE  CAN  CAY  DOUB  Y  N  18  
1OE  CAN  CAZ  SING  Y  N  19  
1OE  CAY  N    SING  Y  N  20  
1OE  CAZ  CAK  DOUB  Y  N  21  
1OE  CAZ  CBA  SING  Y  N  22  
1OE  CAK  CAG  SING  Y  N  23  
1OE  N    CBA  SING  Y  N  24  
1OE  N    CA   SING  N  N  25  
1OE  CBA  CAL  DOUB  Y  N  26  
1OE  CA   C    SING  N  N  27  
1OE  O    C    DOUB  N  N  28  
1OE  C    OXT  SING  N  N  29  
1OE  CAG  CAH  DOUB  Y  N  30  
1OE  CAL  CAH  SING  Y  N  31  
1OE  CA   H1   SING  N  N  32  
1OE  CA   H2   SING  N  N  33  
1OE  OXT  H3   SING  N  N  34  
1OE  CAE  H4   SING  N  N  35  
1OE  CAF  H5   SING  N  N  36  
1OE  CAG  H6   SING  N  N  37  
1OE  CAH  H7   SING  N  N  38  
1OE  CAI  H8   SING  N  N  39  
1OE  CAJ  H9   SING  N  N  40  
1OE  CAK  H10  SING  N  N  41  
1OE  CAL  H11  SING  N  N  42  
1OE  CAM  H12  SING  N  N  43  
1OE  CAN  H13  SING  N  N  44  
1OE  NAQ  H14  SING  N  N  45  
#   #
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
1OE  InChI             InChI                 1.03   "InChI=1S/C20H14ClN3O3S/c21-14-7-3-2-6-13(14)15-11-28-20(22-15)23-19(27)17-9-12-5-1-4-8-16(12)24(17)10-18(25)26/h1-9,11H,10H2,(H,25,26)(H,22,23,27)"  
1OE  InChIKey          InChI                 1.03   ILNRQFBVVQUOLP-UHFFFAOYSA-N  
1OE  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)Cn1c2ccccc2cc1C(=O)Nc3scc(n3)c4ccccc4Cl"  
1OE  SMILES            CACTVS                3.385  "OC(=O)Cn1c2ccccc2cc1C(=O)Nc3scc(n3)c4ccccc4Cl"  
1OE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)cc(n2CC(=O)O)C(=O)Nc3nc(cs3)c4ccccc4Cl"  
1OE  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)cc(n2CC(=O)O)C(=O)Nc3nc(cs3)c4ccccc4Cl"  
#
_pdbx_chem_comp_identifier.comp_id          1OE
_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-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]ethanoic 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
1OE  "Create component"  2021-07-06  PDBJ  
1OE  "Initial release"   2021-10-13  RCSB  
##
