data_ULM
#

_chem_comp.id                                   ULM
_chem_comp.name                                 "(6R,7S)-4-[(3,3-difluorocyclobutyl)oxy]-6-fluoro-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-ol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H11 F6 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-22
_chem_comp.pdbx_modified_date                   2021-05-21
_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                       327.222
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ULM
_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       6X3D
_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
ULM  C2   C1   C  0  1  Y  N  N  23.548  -0.251  -10.445  -0.657   0.172  -0.267  C2   ULM   1  
ULM  C3   C2   C  0  1  Y  N  N  23.732  -0.677   -9.133  -0.510  -1.184  -0.012  C3   ULM   2  
ULM  N4   N1   N  0  1  Y  N  N  24.970  -0.772   -8.615   0.689  -1.723   0.082  N4   ULM   3  
ULM  C8   C3   C  0  1  Y  N  N  24.620   0.048  -11.205   0.481   0.956  -0.423  C8   ULM   4  
ULM  C9   C4   C  0  1  N  N  N  24.615   0.512  -12.651   0.651   2.430  -0.702  C9   ULM   5  
ULM  C5   C5   C  0  1  N  N  R  26.104   0.301  -12.971   2.115   2.746  -0.328  C5   ULM   6  
ULM  F1   F1   F  0  1  N  N  N  26.581   1.168  -13.926   2.209   3.168   1.002  F1   ULM   7  
ULM  C7   C6   C  0  1  Y  N  N  25.874  -0.024  -10.661   1.721   0.350  -0.317  C7   ULM   8  
ULM  C1   C7   C  0  1  Y  N  N  26.047  -0.431   -9.341   1.787  -1.008  -0.061  C1   ULM   9  
ULM  C6   C8   C  0  1  N  N  S  26.885   0.365  -11.668   2.809   1.380  -0.520  C6   ULM  10  
ULM  O2   O1   O  0  1  N  N  N  27.270   1.739  -11.437   3.842   1.208   0.452  O2   ULM  11  
ULM  C11  C9   C  0  1  N  N  N  27.396  -0.561   -8.686   3.131  -1.678   0.057  C11  ULM  12  
ULM  F12  F2   F  0  1  N  N  N  27.299  -0.790   -7.399   3.556  -1.640   1.389  F12  ULM  13  
ULM  F13  F3   F  0  1  N  N  N  28.172   0.483   -8.874   3.028  -3.009  -0.362  F13  ULM  14  
ULM  F14  F4   F  0  1  N  N  N  27.958  -1.607   -9.193   4.059  -1.007  -0.747  F14  ULM  15  
ULM  O1   O2   O  0  1  N  N  N  22.326  -0.183  -11.023  -1.895   0.725  -0.368  O1   ULM  16  
ULM  C10  C10  C  0  1  N  N  N  21.212  -0.688  -10.325  -3.010  -0.168  -0.328  C10  ULM  17  
ULM  C12  C11  C  0  1  N  N  N  21.083  -2.208  -10.475  -4.275   0.396  -0.994  C12  ULM  18  
ULM  C13  C12  C  0  1  N  N  N  19.931  -0.495  -11.143  -3.783  -0.128   1.001  C13  ULM  19  
ULM  C14  C13  C  0  1  N  N  N  19.654  -1.968  -10.931  -5.070  -0.234   0.162  C14  ULM  20  
ULM  F15  F5   F  0  1  N  N  N  18.791  -2.223   -9.973  -5.469  -1.552  -0.087  F15  ULM  21  
ULM  F16  F6   F  0  1  N  N  N  19.285  -2.644  -11.978  -6.113   0.572   0.631  F16  ULM  22  
ULM  H1   H1   H  0  1  N  N  N  22.876  -0.933   -8.527  -1.387  -1.803   0.112  H1   ULM  23  
ULM  H2   H2   H  0  1  N  N  N  24.317   1.567  -12.746   0.477   2.638  -1.758  H2   ULM  24  
ULM  H3   H3   H  0  1  N  N  N  23.964  -0.111  -13.283  -0.033   3.014  -0.085  H3   ULM  25  
ULM  H4   H4   H  0  1  N  N  N  26.201  -0.727  -13.350   2.535   3.492  -1.003  H4   ULM  26  
ULM  H5   H5   H  0  1  N  N  N  27.745  -0.321  -11.679   3.221   1.304  -1.526  H5   ULM  27  
ULM  H6   H6   H  0  1  N  N  N  27.760   1.799  -10.625   4.548   1.867   0.398  H6   ULM  28  
ULM  H7   H7   H  0  1  N  N  N  21.115  -0.347   -9.284  -2.756  -1.177  -0.655  H7   ULM  29  
ULM  H8   H8   H  0  1  N  N  N  21.177  -2.772   -9.535  -4.313   1.485  -1.008  H8   ULM  30  
ULM  H9   H9   H  0  1  N  N  N  21.740  -2.652  -11.237  -4.491  -0.048  -1.967  H9   ULM  31  
ULM  H10  H10  H  0  1  N  N  N  20.095  -0.205  -12.191  -3.605  -0.993   1.638  H10  ULM  32  
ULM  H11  H11  H  0  1  N  N  N  19.193   0.181  -10.687  -3.686   0.819   1.533  H11  ULM  33  
#   #
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
ULM  F1   C5   SING  N  N   1  
ULM  C5   C9   SING  N  N   2  
ULM  C5   C6   SING  N  N   3  
ULM  C9   C8   SING  N  N   4  
ULM  F16  C14  SING  N  N   5  
ULM  C6   O2   SING  N  N   6  
ULM  C6   C7   SING  N  N   7  
ULM  C8   C7   DOUB  Y  N   8  
ULM  C8   C2   SING  Y  N   9  
ULM  C13  C14  SING  N  N  10  
ULM  C13  C10  SING  N  N  11  
ULM  O1   C2   SING  N  N  12  
ULM  O1   C10  SING  N  N  13  
ULM  C14  C12  SING  N  N  14  
ULM  C14  F15  SING  N  N  15  
ULM  C7   C1   SING  Y  N  16  
ULM  C12  C10  SING  N  N  17  
ULM  C2   C3   DOUB  Y  N  18  
ULM  C1   C11  SING  N  N  19  
ULM  C1   N4   DOUB  Y  N  20  
ULM  F14  C11  SING  N  N  21  
ULM  C3   N4   SING  Y  N  22  
ULM  F13  C11  SING  N  N  23  
ULM  C11  F12  SING  N  N  24  
ULM  C3   H1   SING  N  N  25  
ULM  C9   H2   SING  N  N  26  
ULM  C9   H3   SING  N  N  27  
ULM  C5   H4   SING  N  N  28  
ULM  C6   H5   SING  N  N  29  
ULM  O2   H6   SING  N  N  30  
ULM  C10  H7   SING  N  N  31  
ULM  C12  H8   SING  N  N  32  
ULM  C12  H9   SING  N  N  33  
ULM  C13  H10  SING  N  N  34  
ULM  C13  H11  SING  N  N  35  
#   #
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
ULM  SMILES            ACDLabs               12.01  "c1(cnc(c2c1CC(C2O)F)C(F)(F)F)OC3CC(C3)(F)F"  
ULM  InChI             InChI                 1.03   "InChI=1S/C13H11F6NO2/c14-7-1-6-8(22-5-2-12(15,16)3-5)4-20-11(13(17,18)19)9(6)10(7)21/h4-5,7,10,21H,1-3H2/t7-,10-/m1/s1"  
ULM  InChIKey          InChI                 1.03   PUEJLMQBKXIGPV-GMSGAONNSA-N  
ULM  SMILES_CANONICAL  CACTVS                3.385  "O[C@@H]1[C@H](F)Cc2c(OC3CC(F)(F)C3)cnc(c12)C(F)(F)F"  
ULM  SMILES            CACTVS                3.385  "O[CH]1[CH](F)Cc2c(OC3CC(F)(F)C3)cnc(c12)C(F)(F)F"  
ULM  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1c(c2c(c(n1)C(F)(F)F)[C@@H]([C@@H](C2)F)O)OC3CC(C3)(F)F"  
ULM  SMILES            "OpenEye OEToolkits"  2.0.7  "c1c(c2c(c(n1)C(F)(F)F)C(C(C2)F)O)OC3CC(C3)(F)F"  
#   #
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
ULM  "SYSTEMATIC NAME"  ACDLabs               12.01  "(6R,7S)-4-[(3,3-difluorocyclobutyl)oxy]-6-fluoro-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-ol"  
ULM  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(6~{R},7~{S})-4-[3,3-bis(fluoranyl)cyclobutyl]oxy-6-fluoranyl-1-(trifluoromethyl)-6,7-dihydro-5~{H}-cyclopenta[c]pyridin-7-ol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
ULM  "Create component"  2020-05-22  RCSB  
ULM  "Initial release"   2021-05-26  RCSB  
##
