data_XAJ
#

_chem_comp.id                                   XAJ
_chem_comp.name                                 "ethyl 3-methyl-4-{[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl}-1H-pyrrole-2-carboxylate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H15 F3 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-08
_chem_comp.pdbx_modified_date                   2021-05-14
_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                       352.308
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    XAJ
_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       7KYK
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
XAJ  C10   C1   C  0  1  Y  N  N  12.854  103.187  16.509  -1.837   2.032   0.147  C10   XAJ   1  
XAJ  C12   C2   C  0  1  N  N  N  11.752  104.869  14.874  -0.094   1.452   1.918  C12   XAJ   2  
XAJ  C15   C3   C  0  1  Y  N  N   8.918  102.502  13.838   2.496  -1.186   1.121  C15   XAJ   3  
XAJ  C17   C4   C  0  1  N  N  N   7.373  102.472  11.819   4.364  -1.328  -0.535  C17   XAJ   4  
XAJ  C21   C5   C  0  1  Y  N  N   9.161  104.247  12.157   2.853   0.675  -0.348  C21   XAJ   5  
XAJ  C22   C6   C  0  1  Y  N  N  10.190  104.805  12.879   1.774   1.345   0.249  C22   XAJ   6  
XAJ  C24   C7   C  0  1  Y  N  N   9.921  106.046  11.097   2.635   2.596  -1.318  C24   XAJ   7  
XAJ  C01   C8   C  0  1  N  N  N  10.293  105.636  17.580  -2.043  -1.053   2.157  C01   XAJ   8  
XAJ  C02   C9   C  0  1  Y  N  N  11.348  104.547  17.400  -2.198   0.115   1.216  C02   XAJ   9  
XAJ  C03   C10  C  0  1  Y  N  N  11.851  103.713  18.387  -3.207   0.296   0.293  C03   XAJ  10  
XAJ  C04   C11  C  0  1  N  N  N  11.464  103.712  19.862  -4.329  -0.613   0.045  C04   XAJ  11  
XAJ  C06   C12  C  0  1  N  N  N  13.254  103.315  21.305  -6.333  -1.255  -1.085  C06   XAJ  12  
XAJ  C07   C13  C  0  1  N  N  N  12.904  103.854  22.688  -7.269  -0.744  -2.182  C07   XAJ  13  
XAJ  C11   C14  C  0  1  Y  N  N  11.976  104.216  16.234  -1.343   1.215   1.108  C11   XAJ  14  
XAJ  C13   C15  C  0  1  Y  N  N  10.603  104.218  14.103   1.065   0.737   1.273  C13   XAJ  15  
XAJ  C14   C16  C  0  1  Y  N  N   9.967  103.074  14.575   1.430  -0.521   1.708  C14   XAJ  16  
XAJ  C16   C17  C  0  1  Y  N  N   8.516  103.080  12.632   3.207  -0.599   0.099  C16   XAJ  17  
XAJ  F18   F1   F  0  1  N  N  N   7.124  101.198  12.241   4.110  -1.509  -1.899  F18   XAJ  18  
XAJ  F19   F2   F  0  1  N  N  N   7.717  102.447  10.501   5.533  -0.577  -0.374  F19   XAJ  19  
XAJ  F20   F3   F  0  1  N  N  N   6.251  103.227  11.977   4.522  -2.575   0.079  F20   XAJ  20  
XAJ  N09   N1   N  0  1  Y  N  N  12.753  102.906  17.816  -2.967   1.489  -0.352  N09   XAJ  21  
XAJ  N25   N2   N  0  1  Y  N  N   9.011  105.058  11.027   3.340   1.505  -1.310  N25   XAJ  22  
XAJ  O05   O1   O  0  1  N  N  N  12.087  102.818  20.734  -5.249  -0.309  -0.893  O05   XAJ  23  
XAJ  O08   O2   O  0  1  N  N  N  10.651  104.471  20.276  -4.431  -1.641   0.686  O08   XAJ  24  
XAJ  O23   O3   O  0  1  Y  N  N  10.625  105.888  12.207   1.673   2.535  -0.384  O23   XAJ  25  
XAJ  H101  H1   H  0  0  N  N  N  13.505  102.697  15.800  -1.400   2.969  -0.166  H101  XAJ  26  
XAJ  H122  H2   H  0  0  N  N  N  12.674  104.777  14.281   0.116   2.521   1.958  H122  XAJ  27  
XAJ  H121  H3   H  0  0  N  N  N  11.519  105.933  15.026  -0.239   1.071   2.929  H121  XAJ  28  
XAJ  H151  H4   H  0  0  N  N  N   8.422  101.615  14.204   2.772  -2.170   1.470  H151  XAJ  29  
XAJ  H241  H5   H  0  0  N  N  N  10.055  106.834  10.371   2.799   3.432  -1.981  H241  XAJ  30  
XAJ  H013  H6   H  0  0  N  N  N   9.292  105.208  17.419  -1.447  -1.829   1.677  H013  XAJ  31  
XAJ  H012  H7   H  0  0  N  N  N  10.357  106.044  18.600  -1.542  -0.722   3.067  H012  XAJ  32  
XAJ  H011  H8   H  0  0  N  N  N  10.469  106.441  16.851  -3.026  -1.451   2.407  H011  XAJ  33  
XAJ  H062  H9   H  0  0  N  N  N  13.999  102.510  21.395  -6.889  -1.364  -0.154  H062  XAJ  34  
XAJ  H061  H10  H  0  0  N  N  N  13.661  104.124  20.680  -5.924  -2.222  -1.378  H061  XAJ  35  
XAJ  H073  H11  H  0  0  N  N  N  13.810  104.255  23.166  -7.678   0.223  -1.889  H073  XAJ  36  
XAJ  H072  H12  H  0  0  N  N  N  12.156  104.654  22.591  -6.712  -0.636  -3.113  H072  XAJ  37  
XAJ  H071  H13  H  0  0  N  N  N  12.493  103.041  23.305  -8.083  -1.455  -2.326  H071  XAJ  38  
XAJ  H141  H14  H  0  0  N  N  N  10.280  102.627  15.507   0.882  -0.990   2.511  H141  XAJ  39  
XAJ  H091  H15  H  0  0  N  N  N  13.274  102.199  18.293  -3.520   1.875  -1.050  H091  XAJ  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
XAJ  F19  C17   SING  N  N   1  
XAJ  N25  C24   DOUB  Y  N   2  
XAJ  N25  C21   SING  Y  N   3  
XAJ  C24  O23   SING  Y  N   4  
XAJ  C17  F20   SING  N  N   5  
XAJ  C17  F18   SING  N  N   6  
XAJ  C17  C16   SING  N  N   7  
XAJ  C21  C16   DOUB  Y  N   8  
XAJ  C21  C22   SING  Y  N   9  
XAJ  O23  C22   SING  Y  N  10  
XAJ  C16  C15   SING  Y  N  11  
XAJ  C22  C13   DOUB  Y  N  12  
XAJ  C15  C14   DOUB  Y  N  13  
XAJ  C13  C14   SING  Y  N  14  
XAJ  C13  C12   SING  N  N  15  
XAJ  C12  C11   SING  N  N  16  
XAJ  C11  C10   DOUB  Y  N  17  
XAJ  C11  C02   SING  Y  N  18  
XAJ  C10  N09   SING  Y  N  19  
XAJ  C02  C01   SING  N  N  20  
XAJ  C02  C03   DOUB  Y  N  21  
XAJ  N09  C03   SING  Y  N  22  
XAJ  C03  C04   SING  N  N  23  
XAJ  C04  O08   DOUB  N  N  24  
XAJ  C04  O05   SING  N  N  25  
XAJ  O05  C06   SING  N  N  26  
XAJ  C06  C07   SING  N  N  27  
XAJ  C10  H101  SING  N  N  28  
XAJ  C12  H122  SING  N  N  29  
XAJ  C12  H121  SING  N  N  30  
XAJ  C15  H151  SING  N  N  31  
XAJ  C24  H241  SING  N  N  32  
XAJ  C01  H013  SING  N  N  33  
XAJ  C01  H012  SING  N  N  34  
XAJ  C01  H011  SING  N  N  35  
XAJ  C06  H062  SING  N  N  36  
XAJ  C06  H061  SING  N  N  37  
XAJ  C07  H073  SING  N  N  38  
XAJ  C07  H072  SING  N  N  39  
XAJ  C07  H071  SING  N  N  40  
XAJ  C14  H141  SING  N  N  41  
XAJ  N09  H091  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
XAJ  SMILES            ACDLabs               12.01  "c1nc(c(C)c1Cc2c3c(c(cc2)C(F)(F)F)nco3)C(=O)OCC"  
XAJ  InChI             InChI                 1.03   "InChI=1S/C17H15F3N2O3/c1-3-24-16(23)13-9(2)11(7-21-13)6-10-4-5-12(17(18,19)20)14-15(10)25-8-22-14/h4-5,7-8,21H,3,6H2,1-2H3"  
XAJ  InChIKey          InChI                 1.03   ZZBNHKLWSWWKKF-UHFFFAOYSA-N  
XAJ  SMILES_CANONICAL  CACTVS                3.385  "CCOC(=O)c1[nH]cc(Cc2ccc(c3ncoc23)C(F)(F)F)c1C"  
XAJ  SMILES            CACTVS                3.385  "CCOC(=O)c1[nH]cc(Cc2ccc(c3ncoc23)C(F)(F)F)c1C"  
XAJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCOC(=O)c1c(c(c[nH]1)Cc2ccc(c3c2ocn3)C(F)(F)F)C"  
XAJ  SMILES            "OpenEye OEToolkits"  2.0.7  "CCOC(=O)c1c(c(c[nH]1)Cc2ccc(c3c2ocn3)C(F)(F)F)C"  
#   #
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
XAJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "ethyl 3-methyl-4-{[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl}-1H-pyrrole-2-carboxylate"  
XAJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "ethyl 3-methyl-4-[[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl]-1~{H}-pyrrole-2-carboxylate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
XAJ  "Create component"  2020-12-08  RCSB  
XAJ  "Initial release"   2021-05-19  RCSB  
##
