data_RM5
#

_chem_comp.id                                   RM5
_chem_comp.name                                 "1-[4-chloranyl-2,6-di(propan-2-yl)phenyl]-3-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-urea"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H27 Cl N2 O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-10-09
_chem_comp.pdbx_modified_date                   2021-10-15
_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                       442.957
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RM5
_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       7ALV
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
RM5  C1   C1   C   0  1  Y  N  N  15.430  38.836  125.179  -3.353  -0.635  -1.746  C1    RM5   1  
RM5  C2   C2   C   0  1  Y  N  N  14.583  38.468  124.205  -4.136  -0.894  -0.683  C2    RM5   2  
RM5  C3   C3   C   0  1  Y  N  N  13.847  37.367  124.832  -3.838   0.086   0.292  C3    RM5   3  
RM5  C13  C4   C   0  1  N  N  N  15.236  38.127  121.800  -4.675  -3.208  -1.390  C13   RM5   4  
RM5  C14  C5   C   0  1  N  N  N  16.191  34.859  126.908   0.219   1.213   0.706  C14   RM5   5  
RM5  C17  C6   C   0  1  Y  N  N  18.313  33.745  126.667   2.337   0.129   0.681  C17   RM5   6  
RM5  C18  C7   C   0  1  Y  N  N  19.005  34.581  125.764   3.062   0.825  -0.277  C18   RM5   7  
RM5  C19  C8   C   0  1  Y  N  N  20.018  34.050  124.985   4.088   0.197  -0.955  C19   RM5   8  
RM5  C20  C9   C   0  1  Y  N  N  20.376  32.715  125.130   4.394  -1.124  -0.680  C20   RM5   9  
RM5  C21  C10  C   0  1  Y  N  N  19.736  31.905  126.071   3.673  -1.820   0.274  C21   RM5  10  
RM5  C22  C11  C   0  1  Y  N  N  18.692  32.398  126.854   2.646  -1.197   0.955  C22   RM5  11  
RM5  C24  C12  C   0  1  N  N  N  18.658  36.073  125.592   2.729   2.264  -0.577  C24   RM5  12  
RM5  C25  C13  C   0  1  N  N  N  19.902  36.890  125.995   3.556   3.178   0.328  C25   RM5  13  
RM5  C26  C14  C   0  1  N  N  N  18.198  36.454  124.157   3.053   2.567  -2.041  C26   RM5  14  
RM5  C27  C15  C   0  1  N  N  N  18.045  31.416  127.855   1.865  -1.953   1.998  C27   RM5  15  
RM5  C28  C16  C   0  1  N  N  N  17.785  30.064  127.152   1.191  -3.165   1.352  C28   RM5  16  
RM5  C29  C17  C   0  1  N  N  N  19.038  31.147  129.009   2.813  -2.425   3.102  C29   RM5  17  
RM5  C4   C18  C   0  1  Y  N  N  14.400  37.306  126.046  -2.892   0.884  -0.233  C4    RM5  18  
RM5  O5   O1   O   0  1  Y  N  N  15.366  38.166  126.335  -2.602   0.443  -1.468  O5    RM5  19  
RM5  C6   C19  C   0  1  N  N  N  14.438  39.012  122.790  -5.138  -2.012  -0.555  C6    RM5  20  
RM5  O7   O2   O   0  1  N  N  N  13.056  39.039  122.410  -5.246  -2.401   0.815  O7    RM5  21  
RM5  C8   C20  C   0  1  N  N  N  14.939  40.466  122.656  -6.501  -1.535  -1.059  C8    RM5  22  
RM5  S9   S1   S   0  1  N  N  N  13.910  36.192  127.246  -2.157   2.274   0.563  S9    RM5  23  
RM5  N10  N1   N   0  1  N  N  N  15.329  35.519  127.705  -0.829   1.723   1.384  N10   RM5  24  
RM5  O11  O3   O   0  1  N  N  N  13.466  36.942  128.392  -1.669   3.117  -0.472  O11   RM5  25  
RM5  O12  O4   O   0  1  N  N  N  13.056  35.206  126.643  -3.085   2.709   1.547  O12   RM5  26  
RM5  N15  N2   N   0  1  N  N  N  17.341  34.399  127.461   1.300   0.765   1.374  N15   RM5  27  
RM5  O16  O5   O   0  1  N  N  N  15.934  34.622  125.737   0.188   1.158  -0.508  O16   RM5  28  
RM5  CL1  CL1  CL  0  0  N  N  N  21.646  32.050  124.120   5.685  -1.911  -1.535  CL23  RM5  29  
RM5  H1   H1   H   0  1  N  N  N  16.135  39.641  125.035  -3.330  -1.201  -2.665  H1    RM5  30  
RM5  H2   H2   H   0  1  N  N  N  13.057  36.759  124.417  -4.285   0.176   1.271  H2    RM5  31  
RM5  H3   H3   H   0  1  N  N  N  16.295  38.109  122.095  -3.704  -3.548  -1.031  H3    RM5  32  
RM5  H4   H4   H   0  1  N  N  N  14.833  37.103  121.817  -5.400  -4.017  -1.298  H4    RM5  33  
RM5  H5   H5   H   0  1  N  N  N  15.145  38.540  120.784  -4.593  -2.911  -2.436  H5    RM5  34  
RM5  H6   H6   H   0  1  N  N  N  20.530  34.672  124.265   4.653   0.738  -1.701  H6    RM5  35  
RM5  H7   H7   H   0  1  N  N  N  20.055  30.880  126.194   3.914  -2.851   0.486  H7    RM5  36  
RM5  H8   H8   H   0  1  N  N  N  17.843  36.320  126.289   1.668   2.436  -0.396  H8    RM5  37  
RM5  H9   H9   H   0  1  N  N  N  20.213  36.608  127.012   4.617   3.005   0.147  H9    RM5  38  
RM5  H10  H10  H   0  1  N  N  N  20.721  36.683  125.290   3.316   4.219   0.111  H10   RM5  39  
RM5  H11  H11  H   0  1  N  N  N  19.660  37.963  125.970   3.326   2.962   1.372  H11   RM5  40  
RM5  H12  H12  H   0  1  N  N  N  17.970  37.529  124.118   2.463   1.916  -2.686  H12   RM5  41  
RM5  H13  H13  H   0  1  N  N  N  19.001  36.223  123.441   2.812   3.608  -2.258  H13   RM5  42  
RM5  H14  H14  H   0  1  N  N  N  17.297  35.879  123.896   4.114   2.395  -2.222  H14   RM5  43  
RM5  H15  H15  H   0  1  N  N  N  17.105  31.831  128.247   1.104  -1.300   2.427  H15   RM5  44  
RM5  H16  H16  H   0  1  N  N  N  17.324  29.363  127.863   1.951  -3.818   0.923  H16   RM5  45  
RM5  H17  H17  H   0  1  N  N  N  17.108  30.219  126.299   0.626  -3.712   2.107  H17   RM5  46  
RM5  H18  H18  H   0  1  N  N  N  18.738  29.648  126.793   0.515  -2.829   0.565  H18   RM5  47  
RM5  H19  H19  H   0  1  N  N  N  18.585  30.448  129.728   2.248  -2.973   3.857  H19   RM5  48  
RM5  H20  H20  H   0  1  N  N  N  19.962  30.708  128.603   3.573  -3.078   2.674  H20   RM5  49  
RM5  H21  H21  H   0  1  N  N  N  19.274  32.093  129.517   3.293  -1.562   3.563  H21   RM5  50  
RM5  H22  H22  H   0  1  N  N  N  12.570  39.582  123.019  -4.417  -2.716   1.201  H22   RM5  51  
RM5  H23  H23  H   0  1  N  N  N  14.383  41.111  123.352  -7.226  -2.344  -0.967  H23   RM5  52  
RM5  H24  H24  H   0  1  N  N  N  16.012  40.507  122.895  -6.831  -0.683  -0.465  H24   RM5  53  
RM5  H25  H25  H   0  1  N  N  N  14.779  40.815  121.625  -6.419  -1.238  -2.105  H25   RM5  54  
RM5  H26  H26  H   0  1  N  N  N  15.580  35.606  128.669  -0.805   1.767   2.352  H26   RM5  55  
RM5  H27  H27  H   0  1  N  N  N  17.504  34.523  128.440   1.359   0.883   2.335  H27   RM5  56  
#   #
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
RM5  C13  C6   SING  N  N   1  
RM5  O7   C6   SING  N  N   2  
RM5  C8   C6   SING  N  N   3  
RM5  C6   C2   SING  N  N   4  
RM5  CL1  C20  SING  N  N   5  
RM5  C26  C24  SING  N  N   6  
RM5  C2   C3   SING  Y  N   7  
RM5  C2   C1   DOUB  Y  N   8  
RM5  C3   C4   DOUB  Y  N   9  
RM5  C19  C20  DOUB  Y  N  10  
RM5  C19  C18  SING  Y  N  11  
RM5  C20  C21  SING  Y  N  12  
RM5  C1   O5   SING  Y  N  13  
RM5  C24  C18  SING  N  N  14  
RM5  C24  C25  SING  N  N  15  
RM5  O16  C14  DOUB  N  N  16  
RM5  C18  C17  DOUB  Y  N  17  
RM5  C4   O5   SING  Y  N  18  
RM5  C4   S9   SING  N  N  19  
RM5  C21  C22  DOUB  Y  N  20  
RM5  O12  S9   DOUB  N  N  21  
RM5  C17  C22  SING  Y  N  22  
RM5  C17  N15  SING  N  N  23  
RM5  C22  C27  SING  N  N  24  
RM5  C14  N15  SING  N  N  25  
RM5  C14  N10  SING  N  N  26  
RM5  C28  C27  SING  N  N  27  
RM5  S9   N10  SING  N  N  28  
RM5  S9   O11  DOUB  N  N  29  
RM5  C27  C29  SING  N  N  30  
RM5  C1   H1   SING  N  N  31  
RM5  C3   H2   SING  N  N  32  
RM5  C13  H3   SING  N  N  33  
RM5  C13  H4   SING  N  N  34  
RM5  C13  H5   SING  N  N  35  
RM5  C19  H6   SING  N  N  36  
RM5  C21  H7   SING  N  N  37  
RM5  C24  H8   SING  N  N  38  
RM5  C25  H9   SING  N  N  39  
RM5  C25  H10  SING  N  N  40  
RM5  C25  H11  SING  N  N  41  
RM5  C26  H12  SING  N  N  42  
RM5  C26  H13  SING  N  N  43  
RM5  C26  H14  SING  N  N  44  
RM5  C27  H15  SING  N  N  45  
RM5  C28  H16  SING  N  N  46  
RM5  C28  H17  SING  N  N  47  
RM5  C28  H18  SING  N  N  48  
RM5  C29  H19  SING  N  N  49  
RM5  C29  H20  SING  N  N  50  
RM5  C29  H21  SING  N  N  51  
RM5  O7   H22  SING  N  N  52  
RM5  C8   H23  SING  N  N  53  
RM5  C8   H24  SING  N  N  54  
RM5  C8   H25  SING  N  N  55  
RM5  N10  H26  SING  N  N  56  
RM5  N15  H27  SING  N  N  57  
#   #
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
RM5  InChI             InChI                 1.03   "InChI=1S/C20H27ClN2O5S/c1-11(2)15-8-14(21)9-16(12(3)4)18(15)22-19(24)23-29(26,27)17-7-13(10-28-17)20(5,6)25/h7-12,25H,1-6H3,(H2,22,23,24)"  
RM5  InChIKey          InChI                 1.03   RTJGVFANTDWUEG-UHFFFAOYSA-N  
RM5  SMILES_CANONICAL  CACTVS                3.385  "CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)N[S](=O)(=O)c2occ(c2)C(C)(C)O"  
RM5  SMILES            CACTVS                3.385  "CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)N[S](=O)(=O)c2occ(c2)C(C)(C)O"  
RM5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)c1cc(cc(c1NC(=O)NS(=O)(=O)c2cc(co2)C(C)(C)O)C(C)C)Cl"  
RM5  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)c1cc(cc(c1NC(=O)NS(=O)(=O)c2cc(co2)C(C)(C)O)C(C)C)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          RM5
_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       "1-[4-chloranyl-2,6-di(propan-2-yl)phenyl]-3-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-urea"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RM5  "Create component"  2020-10-09  PDBE  
RM5  "Initial release"   2021-10-20  RCSB  
##
