data_PF3
#

_chem_comp.id                                   PF3
_chem_comp.name                                 "(2R)-3-({[4-[(PYRIDIN-4-YL)PHENYL]-THIEN-2-YL}CARBOXAMIDO)(PHENYL)PROPANOIC ACID"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H20 N2 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "PF-00356231; 3-PHENYL-3-({[4-(4-PYRIDIN-4-YLPHENYL)THIEN-2-YL]CARBONYL}AMINO)PROPANOIC ACID"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2003-12-12
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       428.503
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    PF3
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1UTZ
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
PF3  S1    S1    S  0  1  Y  N  N  42.582  53.491  19.938   1.972  -0.931  -0.583  S1    PF3   1  
PF3  C1    C1    C  0  1  Y  N  N  41.481  54.654  19.217   0.383  -0.135  -0.730  C1    PF3   2  
PF3  C2    C2    C  0  1  Y  N  N  40.198  54.289  19.366   0.022   0.047   0.590  C2    PF3   3  
PF3  C3    C3    C  0  1  Y  N  N  40.044  53.017  20.083   0.904  -0.402   1.556  C3    PF3   4  
PF3  C4    C4    C  0  1  Y  N  N  41.230  52.495  20.438   2.083  -0.991   1.144  C4    PF3   5  
PF3  C5    C5    C  0  1  Y  N  N  38.737  52.439  20.383   0.594  -0.251   2.998  C5    PF3   6  
PF3  C6    C6    C  0  1  Y  N  N  37.791  52.162  19.367   1.599   0.110   3.893  C6    PF3   7  
PF3  C7    C7    C  0  1  Y  N  N  36.524  51.636  19.706   1.311   0.250   5.233  C7    PF3   8  
PF3  C8    C8    C  0  1  Y  N  N  36.166  51.373  21.058   0.013   0.030   5.694  C8    PF3   9  
PF3  C9    C9    C  0  1  Y  N  N  37.128  51.648  22.056  -0.992  -0.330   4.798  C9    PF3  10  
PF3  C10   C10   C  0  1  Y  N  N  38.389  52.171  21.729  -0.705  -0.465   3.458  C10   PF3  11  
PF3  C11   C11   C  0  1  Y  N  N  34.799  50.834  21.427  -0.296   0.181   7.136  C11   PF3  12  
PF3  C12   C12   C  0  1  Y  N  N  34.290  50.998  22.738  -1.492   0.772   7.556  C12   PF3  13  
PF3  C13   C13   C  0  1  Y  N  N  33.014  50.500  23.059  -1.741   0.891   8.907  C13   PF3  14  
PF3  N1    N1    N  0  1  Y  N  N  32.227  49.854  22.157  -0.869   0.458   9.797  N1    PF3  15  
PF3  C14   C14   C  0  1  Y  N  N  32.721  49.698  20.896   0.270  -0.105   9.444  C14   PF3  16  
PF3  C15   C15   C  0  1  Y  N  N  33.989  50.170  20.495   0.596  -0.269   8.113  C15   PF3  17  
PF3  C16   C16   C  0  1  N  N  N  41.913  55.915  18.569  -0.350   0.235  -1.944  C16   PF3  18  
PF3  O1    O1    O  0  1  N  N  N  43.077  56.257  18.759  -1.435   0.779  -1.857  O1    PF3  19  
PF3  N2    N2    N  0  1  N  N  N  41.001  56.636  17.863   0.177  -0.024  -3.157  N2    PF3  20  
PF3  C17   C17   C  0  1  N  N  R  41.246  57.958  17.262  -0.602   0.243  -4.368  C17   PF3  21  
PF3  C18   C18   C  0  1  N  N  N  39.825  58.484  16.914  -1.502  -0.956  -4.671  C18   PF3  22  
PF3  C19   C19   C  0  1  N  N  N  38.812  58.391  18.091  -2.409  -0.624  -5.827  C19   PF3  23  
PF3  O2    O2    O  0  1  N  N  N  38.994  59.084  19.088  -2.419   0.493  -6.286  O2    PF3  24  
PF3  O3    O3    O  0  1  N  N  N  37.864  57.613  17.996  -3.206  -1.570  -6.348  O3    PF3  25  
PF3  C20   C20   C  0  1  Y  N  N  42.162  58.027  16.013   0.332   0.475  -5.526  C20   PF3  26  
PF3  C21   C21   C  0  1  Y  N  N  42.463  59.312  15.442   0.306   1.679  -6.205  C21   PF3  27  
PF3  C22   C22   C  0  1  Y  N  N  43.300  59.439  14.308   1.164   1.892  -7.268  C22   PF3  28  
PF3  C23   C23   C  0  1  Y  N  N  43.857  58.282  13.714   2.048   0.901  -7.652  C23   PF3  29  
PF3  C24   C24   C  0  1  Y  N  N  43.573  57.012  14.255   2.075  -0.302  -6.973  C24   PF3  30  
PF3  C25   C25   C  0  1  Y  N  N  42.738  56.886  15.390   1.220  -0.513  -5.907  C25   PF3  31  
PF3  H2    H2    H  0  1  N  N  N  39.348  54.883  18.989  -0.913   0.515   0.858  H2    PF3  32  
PF3  H4    H4    H  0  1  N  N  N  41.340  51.543  20.985   2.880  -1.393   1.752  H4    PF3  33  
PF3  H6    H6    H  0  1  N  N  N  38.043  52.357  18.311   2.604   0.280   3.537  H6    PF3  34  
PF3  H7    H7    H  0  1  N  N  N  35.796  51.424  18.905   2.090   0.530   5.927  H7    PF3  35  
PF3  H9    H9    H  0  1  N  N  N  36.883  51.448  23.113  -1.997  -0.501   5.155  H9    PF3  36  
PF3  H10   H10   H  0  1  N  N  N  39.118  52.376  22.531  -1.484  -0.745   2.764  H10   PF3  37  
PF3  H12   H12   H  0  1  N  N  N  34.892  51.514  23.505  -2.210   1.129   6.832  H12   PF3  38  
PF3  H13   H13   H  0  1  N  N  N  32.636  50.639  24.086  -2.661   1.346   9.241  H13   PF3  39  
PF3  H14   H14   H  0  1  N  N  N  32.097  49.176  20.151   0.955  -0.445  10.206  H14   PF3  40  
PF3  H15   H15   H  0  1  N  N  N  34.339  50.018  19.460   1.530  -0.731   7.831  H15   PF3  41  
PF3  HA    HA    H  0  1  N  N  N  40.074  56.229  17.740   1.073  -0.389  -3.228  HA    PF3  42  
PF3  H17   H17   H  0  1  N  N  N  41.679  58.621  18.047  -1.218   1.129  -4.215  H17   PF3  43  
PF3  H181  1H18  H  0  0  N  N  N  39.425  57.966  16.011  -2.103  -1.190  -3.792  H181  PF3  44  
PF3  H182  2H18  H  0  0  N  N  N  39.878  59.527  16.524  -0.884  -1.817  -4.929  H182  PF3  45  
PF3  H3    H3    H  0  1  N  N  N  37.245  57.556  18.714  -3.789  -1.357  -7.090  H3    PF3  46  
PF3  H21   H21   H  0  1  N  N  N  42.032  60.219  15.898  -0.383   2.453  -5.905  H21   PF3  47  
PF3  H22   H22   H  0  1  N  N  N  43.517  60.436  13.889   1.143   2.833  -7.798  H22   PF3  48  
PF3  H23   H23   H  0  1  N  N  N  44.511  58.374  12.831   2.718   1.067  -8.483  H23   PF3  49  
PF3  H24   H24   H  0  1  N  N  N  44.005  56.110  13.790   2.765  -1.076  -7.273  H24   PF3  50  
PF3  H25   H25   H  0  1  N  N  N  42.530  55.883  15.800   1.240  -1.453  -5.376  H25   PF3  51  
#   #
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
PF3  S1   C1    SING  Y  N   1  
PF3  S1   C4    SING  Y  N   2  
PF3  C1   C2    DOUB  Y  N   3  
PF3  C1   C16   SING  N  N   4  
PF3  C2   C3    SING  Y  N   5  
PF3  C2   H2    SING  N  N   6  
PF3  C3   C4    DOUB  Y  N   7  
PF3  C3   C5    SING  Y  N   8  
PF3  C4   H4    SING  N  N   9  
PF3  C5   C6    DOUB  Y  N  10  
PF3  C5   C10   SING  Y  N  11  
PF3  C6   C7    SING  Y  N  12  
PF3  C6   H6    SING  N  N  13  
PF3  C7   C8    DOUB  Y  N  14  
PF3  C7   H7    SING  N  N  15  
PF3  C8   C9    SING  Y  N  16  
PF3  C8   C11   SING  Y  N  17  
PF3  C9   C10   DOUB  Y  N  18  
PF3  C9   H9    SING  N  N  19  
PF3  C10  H10   SING  N  N  20  
PF3  C11  C12   DOUB  Y  N  21  
PF3  C11  C15   SING  Y  N  22  
PF3  C12  C13   SING  Y  N  23  
PF3  C12  H12   SING  N  N  24  
PF3  C13  N1    DOUB  Y  N  25  
PF3  C13  H13   SING  N  N  26  
PF3  N1   C14   SING  Y  N  27  
PF3  C14  C15   DOUB  Y  N  28  
PF3  C14  H14   SING  N  N  29  
PF3  C15  H15   SING  N  N  30  
PF3  C16  O1    DOUB  N  N  31  
PF3  C16  N2    SING  N  N  32  
PF3  N2   C17   SING  N  N  33  
PF3  N2   HA    SING  N  N  34  
PF3  C17  C18   SING  N  N  35  
PF3  C17  C20   SING  N  N  36  
PF3  C17  H17   SING  N  N  37  
PF3  C18  C19   SING  N  N  38  
PF3  C18  H181  SING  N  N  39  
PF3  C18  H182  SING  N  N  40  
PF3  C19  O2    DOUB  N  N  41  
PF3  C19  O3    SING  N  N  42  
PF3  O3   H3    SING  N  N  43  
PF3  C20  C21   DOUB  Y  N  44  
PF3  C20  C25   SING  Y  N  45  
PF3  C21  C22   SING  Y  N  46  
PF3  C21  H21   SING  N  N  47  
PF3  C22  C23   DOUB  Y  N  48  
PF3  C22  H22   SING  N  N  49  
PF3  C23  C24   SING  Y  N  50  
PF3  C23  H23   SING  N  N  51  
PF3  C24  C25   DOUB  Y  N  52  
PF3  C24  H24   SING  N  N  53  
PF3  C25  H25   SING  N  N  54  
#   #
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
PF3  SMILES            ACDLabs               10.04  "O=C(O)CC(c1ccccc1)NC(=O)c4scc(c3ccc(c2ccncc2)cc3)c4"  
PF3  SMILES_CANONICAL  CACTVS                3.341  "OC(=O)C[C@@H](NC(=O)c1scc(c1)c2ccc(cc2)c3ccncc3)c4ccccc4"  
PF3  SMILES            CACTVS                3.341  "OC(=O)C[CH](NC(=O)c1scc(c1)c2ccc(cc2)c3ccncc3)c4ccccc4"  
PF3  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1ccc(cc1)[C@@H](CC(=O)O)NC(=O)c2cc(cs2)c3ccc(cc3)c4ccncc4"  
PF3  SMILES            "OpenEye OEToolkits"  1.5.0  "c1ccc(cc1)C(CC(=O)O)NC(=O)c2cc(cs2)c3ccc(cc3)c4ccncc4"  
PF3  InChI             InChI                 1.03   "InChI=1S/C25H20N2O3S/c28-24(29)15-22(20-4-2-1-3-5-20)27-25(30)23-14-21(16-31-23)18-8-6-17(7-9-18)19-10-12-26-13-11-19/h1-14,16,22H,15H2,(H,27,30)(H,28,29)/t22-/m1/s1"  
PF3  InChIKey          InChI                 1.03   VMTJQZUZINLEKC-JOCHJYFZSA-N  
#   #
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
PF3  "SYSTEMATIC NAME"  ACDLabs               10.04  "(3R)-3-phenyl-3-({[4-(4-pyridin-4-ylphenyl)thiophen-2-yl]carbonyl}amino)propanoic acid"  
PF3  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(3R)-3-phenyl-3-[[4-(4-pyridin-4-ylphenyl)thiophen-2-yl]carbonylamino]propanoic 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
PF3  "Create component"      2003-12-12  EBI   
PF3  "Modify aromatic_flag"  2011-06-04  RCSB  
PF3  "Modify descriptor"     2011-06-04  RCSB  
PF3  "Modify synonyms"       2020-06-05  PDBE  
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  PF3  PF-00356231                                                                       ?  ?  
2  PF3  "3-PHENYL-3-({[4-(4-PYRIDIN-4-YLPHENYL)THIEN-2-YL]CARBONYL}AMINO)PROPANOIC ACID"  ?  ?  
##
