data_YBA
#

_chem_comp.id                                   YBA
_chem_comp.name                                 "~{N}-[(1~{S})-2-azanyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoranyl-4-(trifluoromethyl)phenyl]-1~{H}-pyrrole-2-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H16 F4 N4 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-15
_chem_comp.pdbx_modified_date                   2021-11-12
_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                       428.404
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YBA
_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       7LPW
_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
YBA  C10  C1   C  0  1  Y  N  N  208.423  -26.750  41.799   1.629  -1.809  -0.480  C10  YBA   1  
YBA  C13  C2   C  0  1  Y  N  N  207.673  -27.857  43.537  -0.513  -2.413  -0.463  C13  YBA   2  
YBA  C17  C3   C  0  1  Y  N  N  207.739  -28.840  47.864  -4.493   0.235   0.174  C17  YBA   3  
YBA  C20  C4   C  0  1  N  N  N  208.346  -31.574  50.463  -6.949   2.495  -1.275  C20  YBA   4  
YBA  C22  C5   C  0  1  Y  N  N  209.107  -30.868  48.061  -4.963   2.650   0.231  C22  YBA   5  
YBA  C24  C6   C  0  1  N  N  N  205.537  -27.663  47.435  -4.398  -1.742   1.668  C24  YBA   6  
YBA  C28  C7   C  0  1  Y  N  N  208.834  -25.682  39.552   4.103  -1.569  -0.645  C28  YBA   7  
YBA  C02  C8   C  0  1  N  N  N  210.486  -22.432  38.482   6.438   1.301   0.097  C02  YBA   8  
YBA  C05  C9   C  0  1  Y  N  N  209.945  -23.565  39.352   5.178   0.488  -0.055  C05  YBA   9  
YBA  C06  C10  C  0  1  Y  N  N  210.075  -23.503  40.729   3.951   1.052   0.254  C06  YBA  10  
YBA  C08  C11  C  0  1  Y  N  N  209.584  -24.530  41.518   2.792   0.312   0.112  C08  YBA  11  
YBA  C09  C12  C  0  1  Y  N  N  208.963  -25.619  40.929   2.863  -1.008  -0.335  C09  YBA  12  
YBA  C11  C13  C  0  1  Y  N  N  208.158  -28.039  41.389   1.563  -3.119  -0.904  C11  YBA  13  
YBA  C12  C14  C  0  1  Y  N  N  207.693  -28.724  42.468   0.222  -3.499  -0.894  C12  YBA  14  
YBA  C14  C15  C  0  1  N  N  N  207.223  -28.185  44.959  -1.969  -2.367  -0.301  C14  YBA  15  
YBA  C16  C16  C  0  1  N  N  S  207.059  -27.555  47.390  -4.019  -1.191   0.292  C16  YBA  16  
YBA  C19  C17  C  0  1  Y  N  N  208.335  -30.661  49.234  -5.792   1.907  -0.509  C19  YBA  17  
YBA  C29  C18  C  0  1  Y  N  N  209.325  -24.655  38.763   5.252  -0.818  -0.504  C29  YBA  18  
YBA  F01  F1   F  0  1  N  N  N  210.313  -22.747  37.166   6.366   2.430  -0.726  F01  YBA  19  
YBA  F03  F2   F  0  1  N  N  N  209.814  -21.280  38.767   6.575   1.704   1.430  F03  YBA  20  
YBA  F04  F3   F  0  1  N  N  N  211.816  -22.258  38.737   7.542   0.525  -0.272  F04  YBA  21  
YBA  F07  F4   F  0  1  N  N  N  210.686  -22.429  41.310   3.886   2.329   0.691  F07  YBA  22  
YBA  N15  N1   N  0  1  N  N  N  207.485  -27.247  46.036  -2.564  -1.237   0.131  N15  YBA  23  
YBA  N18  N2   N  0  1  Y  N  N  207.525  -29.446  49.098  -5.515   0.619  -0.513  N18  YBA  24  
YBA  N25  N3   N  0  1  N  N  N  204.947  -26.357  47.661  -3.833  -3.089   1.829  N25  YBA  25  
YBA  N27  N4   N  0  1  Y  N  N  208.120  -26.669  43.105   0.362  -1.380  -0.211  N27  YBA  26  
YBA  O21  O1   O  0  1  N  N  N  209.355  -31.134  51.331  -6.986   3.909  -1.071  O21  YBA  27  
YBA  O26  O2   O  0  1  N  N  N  206.662  -29.205  45.184  -2.641  -3.349  -0.557  O26  YBA  28  
YBA  S23  S1   S  0  1  Y  N  N  208.820  -29.698  47.002  -3.758   1.576   0.938  S23  YBA  29  
YBA  H1   H1   H  0  1  N  N  N  207.371  -31.525  50.971  -6.826   2.284  -2.337  H1   YBA  30  
YBA  H2   H2   H  0  1  N  N  N  208.547  -32.610  50.154  -7.881   2.053  -0.922  H2   YBA  31  
YBA  H3   H3   H  0  1  N  N  N  209.787  -31.692  47.905  -5.018   3.720   0.366  H3   YBA  32  
YBA  H4   H4   H  0  1  N  N  N  205.173  -28.065  46.478  -4.001  -1.087   2.444  H4   YBA  33  
YBA  H5   H5   H  0  1  N  N  N  205.245  -28.340  48.252  -5.483  -1.791   1.755  H5   YBA  34  
YBA  H6   H6   H  0  1  N  N  N  208.351  -26.532  39.093   4.163  -2.590  -0.991  H6   YBA  35  
YBA  H7   H7   H  0  1  N  N  N  209.685  -24.482  42.592   1.836   0.752   0.353  H7   YBA  36  
YBA  H8   H8   H  0  1  N  N  N  208.295  -28.433  40.393   2.399  -3.739  -1.192  H8   YBA  37  
YBA  H9   H9   H  0  1  N  N  N  207.393  -29.761  42.483  -0.170  -4.466  -1.172  H9   YBA  38  
YBA  H10  H10  H  0  1  N  N  N  207.365  -26.738  48.060  -4.490  -1.796  -0.483  H10  YBA  39  
YBA  H11  H11  H  0  1  N  N  N  209.225  -24.704  37.689   6.211  -1.252  -0.743  H11  YBA  40  
YBA  H12  H12  H  0  1  N  N  N  207.959  -26.388  45.845  -2.028  -0.454   0.335  H12  YBA  41  
YBA  H13  H13  H  0  1  N  N  N  203.951  -26.441  47.688  -4.069  -3.474   2.731  H13  YBA  42  
YBA  H14  H14  H  0  1  N  N  N  205.275  -25.990  48.531  -4.135  -3.699   1.084  H14  YBA  43  
YBA  H16  H16  H  0  1  N  N  N  208.213  -25.848  43.669   0.119  -0.497   0.108  H16  YBA  44  
YBA  H17  H17  H  0  1  N  N  N  209.376  -31.690  52.101  -7.708   4.354  -1.536  H17  YBA  45  
#   #
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
YBA  F01  C02  SING  N  N   1  
YBA  C02  F04  SING  N  N   2  
YBA  C02  F03  SING  N  N   3  
YBA  C02  C05  SING  N  N   4  
YBA  C29  C05  DOUB  Y  N   5  
YBA  C29  C28  SING  Y  N   6  
YBA  C05  C06  SING  Y  N   7  
YBA  C28  C09  DOUB  Y  N   8  
YBA  C06  F07  SING  N  N   9  
YBA  C06  C08  DOUB  Y  N  10  
YBA  C09  C08  SING  Y  N  11  
YBA  C09  C10  SING  N  N  12  
YBA  C11  C10  DOUB  Y  N  13  
YBA  C11  C12  SING  Y  N  14  
YBA  C10  N27  SING  Y  N  15  
YBA  C12  C13  DOUB  Y  N  16  
YBA  N27  C13  SING  Y  N  17  
YBA  C13  C14  SING  N  N  18  
YBA  C14  O26  DOUB  N  N  19  
YBA  C14  N15  SING  N  N  20  
YBA  N15  C16  SING  N  N  21  
YBA  S23  C17  SING  Y  N  22  
YBA  S23  C22  SING  Y  N  23  
YBA  C16  C24  SING  N  N  24  
YBA  C16  C17  SING  N  N  25  
YBA  C24  N25  SING  N  N  26  
YBA  C17  N18  DOUB  Y  N  27  
YBA  C22  C19  DOUB  Y  N  28  
YBA  N18  C19  SING  Y  N  29  
YBA  C19  C20  SING  N  N  30  
YBA  C20  O21  SING  N  N  31  
YBA  C20  H1   SING  N  N  32  
YBA  C20  H2   SING  N  N  33  
YBA  C22  H3   SING  N  N  34  
YBA  C24  H4   SING  N  N  35  
YBA  C24  H5   SING  N  N  36  
YBA  C28  H6   SING  N  N  37  
YBA  C08  H7   SING  N  N  38  
YBA  C11  H8   SING  N  N  39  
YBA  C12  H9   SING  N  N  40  
YBA  C16  H10  SING  N  N  41  
YBA  C29  H11  SING  N  N  42  
YBA  N15  H12  SING  N  N  43  
YBA  N25  H13  SING  N  N  44  
YBA  N25  H14  SING  N  N  45  
YBA  N27  H16  SING  N  N  46  
YBA  O21  H17  SING  N  N  47  
#   #
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
YBA  InChI             InChI                 1.03   "InChI=1S/C18H16F4N4O2S/c19-12-5-9(1-2-11(12)18(20,21)22)13-3-4-14(25-13)16(28)26-15(6-23)17-24-10(7-27)8-29-17/h1-5,8,15,25,27H,6-7,23H2,(H,26,28)/t15-/m0/s1"  
YBA  InChIKey          InChI                 1.03   ZKOITYDZLQYLNI-HNNXBMFYSA-N  
YBA  SMILES_CANONICAL  CACTVS                3.385  "NC[C@H](NC(=O)c1[nH]c(cc1)c2ccc(c(F)c2)C(F)(F)F)c3scc(CO)n3"  
YBA  SMILES            CACTVS                3.385  "NC[CH](NC(=O)c1[nH]c(cc1)c2ccc(c(F)c2)C(F)(F)F)c3scc(CO)n3"  
YBA  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1c2ccc([nH]2)C(=O)N[C@@H](CN)c3nc(cs3)CO)F)C(F)(F)F"  
YBA  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1c2ccc([nH]2)C(=O)NC(CN)c3nc(cs3)CO)F)C(F)(F)F"  
#
_pdbx_chem_comp_identifier.comp_id          YBA
_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       "~{N}-[(1~{S})-2-azanyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoranyl-4-(trifluoromethyl)phenyl]-1~{H}-pyrrole-2-carboxamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
YBA  "Create component"  2021-02-15  RCSB  
YBA  "Initial release"   2021-11-17  RCSB  
##
