data_PR2
#

_chem_comp.id                                   PR2
_chem_comp.name                                 "THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [2-OXO-1-(1H-PYRROLO[2,3-C]PYRIDIN-2-YLMETHYL)-PYRROLIDIN-3-YL]-AMIDE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H17 N5 O3 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        RPR208707
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2000-05-22
_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                       427.500
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    PR2
_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       1F0S
_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
PR2  C16   C16   C  0  1  Y  N  N   7.606   1.094  19.354  -1.206   0.643   4.194  C16   PR2   1  
PR2  C17   C17   C  0  1  Y  N  N   8.938   0.856  18.918  -1.961   1.475   4.992  C17   PR2   2  
PR2  C18   C18   C  0  1  Y  N  N   9.156   0.332  17.601  -3.332   1.271   5.033  C18   PR2   3  
PR2  C19   C19   C  0  1  Y  N  N   8.009   0.076  16.781  -3.872   0.244   4.274  C19   PR2   4  
PR2  N20   N20   N  0  1  Y  N  N   6.731   0.314  17.228  -3.132  -0.533   3.524  N20   PR2   5  
PR2  C21   C21   C  0  1  Y  N  N   6.523   0.821  18.514  -1.794  -0.393   3.435  C21   PR2   6  
PR2  C25   C25   C  0  1  Y  N  N   5.224   1.083  19.041  -0.853  -1.172   2.647  C25   PR2   7  
PR2  C26   C26   C  0  1  Y  N  N   5.417   1.585  20.358   0.454  -0.874   2.699  C26   PR2   8  
PR2  S27   S27   S  0  1  Y  N  N   7.060   1.695  20.824   0.521   0.508   3.821  S27   PR2   9  
PR2  N28   N28   N  0  1  N  N  N   5.436   6.689  22.361   1.671   1.602  -1.629  N28   PR2  10  
PR2  C29   C29   C  0  1  N  N  N   4.853   5.524  22.729   1.225   1.303  -0.397  C29   PR2  11  
PR2  C30   C30   C  0  1  N  N  S   5.198   4.504  21.670   2.287   0.546   0.370  C30   PR2  12  
PR2  C31   C31   C  0  1  N  N  N   5.691   5.329  20.478   3.587   0.803  -0.426  C31   PR2  13  
PR2  C32   C32   C  0  1  N  N  N   6.176   6.613  21.104   3.036   1.105  -1.838  C32   PR2  14  
PR2  N37   N37   N  0  1  N  N  N   4.038   3.731  21.246   1.976  -0.884   0.402  N37   PR2  15  
PR2  S38   S38   S  0  1  N  N  N   4.094   2.100  21.329   1.786  -1.658   1.853  S38   PR2  16  
PR2  O39   O39   O  0  1  N  N  N   2.817   1.798  20.762   1.326  -2.965   1.536  O39   PR2  17  
PR2  O40   O40   O  0  1  N  N  N   4.366   1.809  22.710   2.953  -1.357   2.607  O40   PR2  18  
PR2  O41   O41   O  0  1  N  N  N   4.184   5.326  23.737   0.130   1.592   0.034  O41   PR2  19  
PR2  C1    C1    C  0  1  N  N  N   5.397   7.956  23.094   0.897   2.339  -2.631  C1    PR2  20  
PR2  C5    C5    C  0  1  Y  N  N   8.287   7.737  25.313  -1.576   0.057  -4.162  C5    PR2  21  
PR2  C2    C2    C  0  1  Y  N  N   8.834   8.658  24.327  -0.522  -0.068  -5.091  C2    PR2  22  
PR2  C3    C3    C  0  1  Y  N  N  10.164   9.155  24.465  -0.694  -0.915  -6.190  C3    PR2  23  
PR2  C4    C4    C  0  1  Y  N  N  10.916   8.711  25.594  -1.876  -1.588  -6.321  C4    PR2  24  
PR2  N5    N5    N  0  1  Y  N  N  10.361   7.844  26.498  -2.847  -1.451  -5.434  N5    PR2  25  
PR2  C6    C6    C  0  1  Y  N  N   9.103   7.343  26.415  -2.740  -0.667  -4.380  C6    PR2  26  
PR2  C27   C27   C  0  1  Y  N  N   7.836   8.877  23.364   0.547   0.800  -4.609  C27   PR2  27  
PR2  C28   C28   C  0  1  Y  N  N   6.739   8.099  23.783   0.110   1.367  -3.471  C28   PR2  28  
PR2  N29   N29   N  0  1  Y  N  N   7.001   7.433  24.923  -1.156   0.937  -3.192  N29   PR2  29  
PR2  H171  1H17  H  0  0  N  N  N   9.786   1.073  19.588  -1.499   2.264   5.568  H171  PR2  30  
PR2  H181  1H18  H  0  0  N  N  N  10.175   0.131  17.229  -3.965   1.898   5.644  H181  PR2  31  
PR2  H191  1H19  H  0  0  N  N  N   8.114  -0.322  15.758  -4.939   0.079   4.302  H191  PR2  32  
PR2  H251  1H25  H  0  0  N  N  N   4.258   0.927  18.530  -1.203  -1.985   2.028  H251  PR2  33  
PR2  H301  1H30  H  0  0  N  N  N   5.946   3.776  22.062   2.378   0.939   1.383  H301  PR2  34  
PR2  H311  1H31  H  0  0  N  N  N   6.448   4.812  19.843   4.127   1.661  -0.027  H311  PR2  35  
PR2  H312  2H31  H  0  0  N  N  N   4.934   5.468  19.671   4.220  -0.084  -0.436  H312  PR2  36  
PR2  H321  1H32  H  0  0  N  N  N   6.069   7.511  20.452   3.646   1.864  -2.326  H321  PR2  37  
PR2  H322  2H32  H  0  0  N  N  N   7.283   6.679  21.217   3.014   0.194  -2.437  H322  PR2  38  
PR2  H371  1H37  H  0  0  N  N  N   3.794   4.002  20.293   1.880  -1.378  -0.427  H371  PR2  39  
PR2  H11   1H1   H  0  1  N  N  N   5.136   8.829  22.451   0.213   3.024  -2.131  H11   PR2  40  
PR2  H12   2H1   H  0  1  N  N  N   4.532   8.034  23.793   1.576   2.905  -3.270  H12   PR2  41  
PR2  H31   1H3   H  0  1  N  N  N  10.593   9.854  23.728   0.091  -1.036  -6.920  H31   PR2  42  
PR2  H41   1H4   H  0  1  N  N  N  11.951   9.046  25.772  -2.020  -2.245  -7.166  H41   PR2  43  
PR2  H61   1H6   H  0  1  N  N  N   8.761   6.650  27.202  -3.561  -0.588  -3.683  H61   PR2  44  
PR2  H271  1H27  H  0  0  N  N  N   7.900   9.521  22.471   1.508   0.956  -5.077  H271  PR2  45  
PR2  H29   H29   H  0  1  N  N  N   6.347   6.813  25.401  -1.681   1.212  -2.424  H29   PR2  46  
#   #
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
PR2  C16  C17   SING  Y  N   1  
PR2  C16  C21   DOUB  Y  N   2  
PR2  C16  S27   SING  Y  N   3  
PR2  C17  C18   DOUB  Y  N   4  
PR2  C17  H171  SING  N  N   5  
PR2  C18  C19   SING  Y  N   6  
PR2  C18  H181  SING  N  N   7  
PR2  C19  N20   DOUB  Y  N   8  
PR2  C19  H191  SING  N  N   9  
PR2  N20  C21   SING  Y  N  10  
PR2  C21  C25   SING  Y  N  11  
PR2  C25  C26   DOUB  Y  N  12  
PR2  C25  H251  SING  N  N  13  
PR2  C26  S27   SING  Y  N  14  
PR2  C26  S38   SING  N  N  15  
PR2  N28  C29   SING  N  N  16  
PR2  N28  C32   SING  N  N  17  
PR2  N28  C1    SING  N  N  18  
PR2  C29  C30   SING  N  N  19  
PR2  C29  O41   DOUB  N  N  20  
PR2  C30  C31   SING  N  N  21  
PR2  C30  N37   SING  N  N  22  
PR2  C30  H301  SING  N  N  23  
PR2  C31  C32   SING  N  N  24  
PR2  C31  H311  SING  N  N  25  
PR2  C31  H312  SING  N  N  26  
PR2  C32  H321  SING  N  N  27  
PR2  C32  H322  SING  N  N  28  
PR2  N37  S38   SING  N  N  29  
PR2  N37  H371  SING  N  N  30  
PR2  S38  O39   DOUB  N  N  31  
PR2  S38  O40   DOUB  N  N  32  
PR2  C1   C28   SING  N  N  33  
PR2  C1   H11   SING  N  N  34  
PR2  C1   H12   SING  N  N  35  
PR2  C5   C2    DOUB  Y  N  36  
PR2  C5   C6    SING  Y  N  37  
PR2  C5   N29   SING  Y  N  38  
PR2  C2   C3    SING  Y  N  39  
PR2  C2   C27   SING  Y  N  40  
PR2  C3   C4    DOUB  Y  N  41  
PR2  C3   H31   SING  N  N  42  
PR2  C4   N5    SING  Y  N  43  
PR2  C4   H41   SING  N  N  44  
PR2  N5   C6    DOUB  Y  N  45  
PR2  C6   H61   SING  N  N  46  
PR2  C27  C28   DOUB  Y  N  47  
PR2  C27  H271  SING  N  N  48  
PR2  C28  N29   SING  Y  N  49  
PR2  N29  H29   SING  N  N  50  
#   #
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
PR2  SMILES            ACDLabs               10.04  "O=C3N(Cc2cc1ccncc1n2)CCC3NS(=O)(=O)c5sc4cccnc4c5"  
PR2  SMILES_CANONICAL  CACTVS                3.341  "O=C1[C@H](CCN1Cc2[nH]c3cnccc3c2)N[S](=O)(=O)c4sc5cccnc5c4"  
PR2  SMILES            CACTVS                3.341  "O=C1[CH](CCN1Cc2[nH]c3cnccc3c2)N[S](=O)(=O)c4sc5cccnc5c4"  
PR2  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1cc2c(cc(s2)S(=O)(=O)N[C@H]3CCN(C3=O)Cc4cc5ccncc5[nH]4)nc1"  
PR2  SMILES            "OpenEye OEToolkits"  1.5.0  "c1cc2c(cc(s2)S(=O)(=O)NC3CCN(C3=O)Cc4cc5ccncc5[nH]4)nc1"  
PR2  InChI             InChI                 1.03   "InChI=1S/C19H17N5O3S2/c25-19-14(23-29(26,27)18-9-15-17(28-18)2-1-5-21-15)4-7-24(19)11-13-8-12-3-6-20-10-16(12)22-13/h1-3,5-6,8-10,14,22-23H,4,7,11H2/t14-/m0/s1"  
PR2  InChIKey          InChI                 1.03   PLXOQMHGHDZMSX-AWEZNQCLSA-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
PR2  "SYSTEMATIC NAME"  ACDLabs               10.04  "N-[(3S)-2-oxo-1-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide"  
PR2  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "N-[(3S)-2-oxo-1-(1H-pyrrolo[5,4-c]pyridin-2-ylmethyl)pyrrolidin-3-yl]thieno[4,5-b]pyridine-2-sulfonamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
PR2  "Create component"   2000-05-22  RCSB  
PR2  "Modify descriptor"  2011-06-04  RCSB  
PR2  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     PR2
_pdbx_chem_comp_synonyms.name        RPR208707
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
