data_L2W
#

_chem_comp.id                                   L2W
_chem_comp.name                                 "~{N}-(2-methoxy-5-piperidin-1-ylsulfonyl-phenyl)-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H29 N3 O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-07-17
_chem_comp.pdbx_modified_date                   2020-12-04
_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                       459.558
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    L2W
_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       6SAH
_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
L2W  N    N1   N  0  1  Y  N  N  13.884   -8.239   -8.060  -3.538   1.362   1.038  N    L2W   1  
L2W  C    C1   C  0  1  Y  N  N  13.519   -9.541   -8.192  -4.787   0.890   1.200  C    L2W   2  
L2W  O    O1   O  0  1  N  N  N  13.373  -12.424   -7.592  -7.162  -0.782   0.151  O    L2W   3  
L2W  C1   C2   C  0  1  N  N  N  12.372   -9.922   -9.073  -5.867   1.515   2.046  C1   L2W   4  
L2W  C10  C3   C  0  1  N  N  N  15.478   -6.781   -6.894  -1.442   0.701  -0.229  C10  L2W   5  
L2W  C11  C4   C  0  1  Y  N  N  17.019   -5.597   -5.352   0.634   1.854  -0.078  C11  L2W   6  
L2W  C12  C5   C  0  1  Y  N  N  17.759   -5.816   -4.207   1.256   3.101  -0.081  C12  L2W   7  
L2W  C13  C6   C  0  1  N  N  N  18.458   -7.393   -2.562   1.243   5.464   0.184  C13  L2W   8  
L2W  C14  C7   C  0  1  Y  N  N  18.526   -4.805   -3.651   2.606   3.197  -0.376  C14  L2W   9  
L2W  C15  C8   C  0  1  Y  N  N  18.547   -3.557   -4.248   3.333   2.058  -0.667  C15  L2W  10  
L2W  C16  C9   C  0  1  Y  N  N  17.796   -3.337   -5.386   2.717   0.820  -0.665  C16  L2W  11  
L2W  C17  C10  C  0  1  N  N  N  18.190   -2.615   -8.571   3.497  -2.167   1.196  C17  L2W  12  
L2W  C18  C11  C  0  1  N  N  N  18.878   -2.217   -9.856   4.387  -3.381   1.479  C18  L2W  13  
L2W  C19  C12  C  0  1  N  N  N  20.385   -2.306   -9.710   5.691  -2.912   2.129  C19  L2W  14  
L2W  C2   C13  C  0  1  Y  N  N  14.359  -10.300   -7.380  -4.907  -0.260   0.460  C2   L2W  15  
L2W  C20  C14  C  0  1  N  N  N  20.857   -1.509   -8.508   6.435  -1.981   1.169  C20  L2W  16  
L2W  C21  C15  C  0  1  N  N  N  20.145   -1.954   -7.250   5.569  -0.751   0.882  C21  L2W  17  
L2W  C22  C16  C  0  1  Y  N  N  17.027   -4.343   -5.946   1.370   0.715  -0.371  C22  L2W  18  
L2W  C3   C17  C  0  1  N  N  N  14.360  -11.772   -7.289  -6.028  -1.185   0.305  C3   L2W  19  
L2W  C4   C18  C  0  1  N  N  N  15.613  -12.482   -6.855  -5.719  -2.660   0.343  C4   L2W  20  
L2W  C5   C19  C  0  1  N  N  N  15.865  -12.374   -5.357  -5.378  -3.154  -1.057  C5   L2W  21  
L2W  C6   C20  C  0  1  N  N  N  15.814  -10.958   -4.816  -4.678  -2.030  -1.838  C6   L2W  22  
L2W  C7   C21  C  0  1  N  N  N  16.330   -9.902   -5.790  -3.374  -1.605  -1.157  C7   L2W  23  
L2W  C8   C22  C  0  1  Y  N  N  15.249   -9.398   -6.711  -3.664  -0.478  -0.199  C8   L2W  24  
L2W  C9   C23  C  0  1  Y  N  N  14.903   -8.112   -7.153  -2.839   0.527   0.188  C9   L2W  25  
L2W  N1   N2   N  0  1  N  N  N  16.354   -6.719   -5.881  -0.729   1.750   0.226  N1   L2W  26  
L2W  N2   N3   N  0  1  N  N  N  18.695   -1.801   -7.450   4.258  -1.200   0.393  N2   L2W  27  
L2W  O1   O2   O  0  1  N  N  N  15.255   -5.852   -7.665  -0.929  -0.102  -0.985  O1   L2W  28  
L2W  O2   O3   O  0  1  N  N  N  17.670   -7.083   -3.708   0.539   4.221   0.205  O2   L2W  29  
L2W  O3   O4   O  0  1  N  N  N  16.443   -1.490   -6.560   2.719  -1.598  -1.495  O3   L2W  30  
L2W  O4   O5   O  0  1  N  N  N  18.418   -0.835   -5.220   4.766  -0.198  -1.805  O4   L2W  31  
L2W  S    S1   S  0  1  N  N  N  17.777   -1.743   -6.120   3.650  -0.627  -1.037  S    L2W  32  
L2W  H1   H1   H  0  1  N  N  N  13.466   -7.478   -8.557  -3.185   2.165   1.451  H1   L2W  33  
L2W  H2   H2   H  0  1  N  N  N  12.741  -10.127  -10.089  -6.440   2.218   1.442  H2   L2W  34  
L2W  H3   H3   H  0  1  N  N  N  11.885  -10.823   -8.671  -6.529   0.735   2.423  H3   L2W  35  
L2W  H4   H4   H  0  1  N  N  N  11.646   -9.096   -9.107  -5.412   2.042   2.884  H4   L2W  36  
L2W  H5   H5   H  0  1  N  N  N  18.288   -8.440   -2.272   0.556   6.275   0.429  H5   L2W  37  
L2W  H6   H6   H  0  1  N  N  N  19.522   -7.246   -2.798   2.050   5.438   0.916  H6   L2W  38  
L2W  H7   H7   H  0  1  N  N  N  18.173   -6.731   -1.731   1.659   5.629  -0.810  H7   L2W  39  
L2W  H8   H8   H  0  1  N  N  N  19.104   -4.990   -2.757   3.091   4.162  -0.380  H8   L2W  40  
L2W  H9   H9   H  0  1  N  N  N  19.145   -2.762   -3.828   4.385   2.135  -0.898  H9   L2W  41  
L2W  H10  H10  H  0  1  N  N  N  17.106   -2.458   -8.675   2.612  -2.484   0.644  H10  L2W  42  
L2W  H11  H11  H  0  1  N  N  N  18.388   -3.678   -8.367   3.196  -1.705   2.136  H11  L2W  43  
L2W  H12  H12  H  0  1  N  N  N  18.601   -1.183  -10.108   3.869  -4.063   2.154  H12  L2W  44  
L2W  H13  H13  H  0  1  N  N  N  18.553   -2.891  -10.663   4.611  -3.894   0.544  H13  L2W  45  
L2W  H14  H14  H  0  1  N  N  N  20.673   -3.360   -9.580   5.465  -2.378   3.051  H14  L2W  46  
L2W  H15  H15  H  0  1  N  N  N  20.860   -1.905  -10.618   6.316  -3.777   2.354  H15  L2W  47  
L2W  H16  H16  H  0  1  N  N  N  21.939   -1.657   -8.380   7.375  -1.666   1.623  H16  L2W  48  
L2W  H17  H17  H  0  1  N  N  N  20.651   -0.442   -8.680   6.640  -2.508   0.237  H17  L2W  49  
L2W  H18  H18  H  0  1  N  N  N  20.381   -3.008   -7.044   5.439  -0.174   1.798  H18  L2W  50  
L2W  H19  H19  H  0  1  N  N  N  20.469   -1.333   -6.402   6.051  -0.132   0.126  H19  L2W  51  
L2W  H20  H20  H  0  1  N  N  N  16.441   -4.154   -6.833   0.892  -0.252  -0.369  H20  L2W  52  
L2W  H21  H21  H  0  1  N  N  N  15.524  -13.546   -7.120  -4.872  -2.835   1.005  H21  L2W  53  
L2W  H22  H22  H  0  1  N  N  N  16.469  -12.042   -7.388  -6.588  -3.202   0.716  H22  L2W  54  
L2W  H23  H23  H  0  1  N  N  N  15.101  -12.970   -4.835  -4.714  -4.016  -0.986  H23  L2W  55  
L2W  H24  H24  H  0  1  N  N  N  16.862  -12.788   -5.145  -6.293  -3.442  -1.574  H24  L2W  56  
L2W  H25  H25  H  0  1  N  N  N  16.426  -10.914   -3.903  -4.457  -2.380  -2.846  H25  L2W  57  
L2W  H26  H26  H  0  1  N  N  N  14.769  -10.720   -4.569  -5.344  -1.169  -1.897  H26  L2W  58  
L2W  H27  H27  H  0  1  N  N  N  17.135  -10.343   -6.397  -2.957  -2.450  -0.610  H27  L2W  59  
L2W  H28  H28  H  0  1  N  N  N  16.728   -9.054   -5.214  -2.661  -1.271  -1.911  H28  L2W  60  
L2W  H29  H29  H  0  1  N  N  N  16.564   -7.591   -5.440  -1.160   2.433   0.763  H29  L2W  61  
#   #
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
L2W  C18  C19  SING  N  N   1  
L2W  C18  C17  SING  N  N   2  
L2W  C19  C20  SING  N  N   3  
L2W  C1   C    SING  N  N   4  
L2W  C17  N2   SING  N  N   5  
L2W  C20  C21  SING  N  N   6  
L2W  C    N    SING  Y  N   7  
L2W  C    C2   DOUB  Y  N   8  
L2W  N    C9   SING  Y  N   9  
L2W  O1   C10  DOUB  N  N  10  
L2W  O    C3   DOUB  N  N  11  
L2W  N2   C21  SING  N  N  12  
L2W  N2   S    SING  N  N  13  
L2W  C2   C3   SING  N  N  14  
L2W  C2   C8   SING  Y  N  15  
L2W  C3   C4   SING  N  N  16  
L2W  C9   C10  SING  N  N  17  
L2W  C9   C8   DOUB  Y  N  18  
L2W  C10  N1   SING  N  N  19  
L2W  C4   C5   SING  N  N  20  
L2W  C8   C7   SING  N  N  21  
L2W  O3   S    DOUB  N  N  22  
L2W  S    C16  SING  N  N  23  
L2W  S    O4   DOUB  N  N  24  
L2W  C22  C16  DOUB  Y  N  25  
L2W  C22  C11  SING  Y  N  26  
L2W  N1   C11  SING  N  N  27  
L2W  C7   C6   SING  N  N  28  
L2W  C16  C15  SING  Y  N  29  
L2W  C5   C6   SING  N  N  30  
L2W  C11  C12  DOUB  Y  N  31  
L2W  C15  C14  DOUB  Y  N  32  
L2W  C12  O2   SING  N  N  33  
L2W  C12  C14  SING  Y  N  34  
L2W  O2   C13  SING  N  N  35  
L2W  N    H1   SING  N  N  36  
L2W  C1   H2   SING  N  N  37  
L2W  C1   H3   SING  N  N  38  
L2W  C1   H4   SING  N  N  39  
L2W  C13  H5   SING  N  N  40  
L2W  C13  H6   SING  N  N  41  
L2W  C13  H7   SING  N  N  42  
L2W  C14  H8   SING  N  N  43  
L2W  C15  H9   SING  N  N  44  
L2W  C17  H10  SING  N  N  45  
L2W  C17  H11  SING  N  N  46  
L2W  C18  H12  SING  N  N  47  
L2W  C18  H13  SING  N  N  48  
L2W  C19  H14  SING  N  N  49  
L2W  C19  H15  SING  N  N  50  
L2W  C20  H16  SING  N  N  51  
L2W  C20  H17  SING  N  N  52  
L2W  C21  H18  SING  N  N  53  
L2W  C21  H19  SING  N  N  54  
L2W  C22  H20  SING  N  N  55  
L2W  C4   H21  SING  N  N  56  
L2W  C4   H22  SING  N  N  57  
L2W  C5   H23  SING  N  N  58  
L2W  C5   H24  SING  N  N  59  
L2W  C6   H25  SING  N  N  60  
L2W  C6   H26  SING  N  N  61  
L2W  C7   H27  SING  N  N  62  
L2W  C7   H28  SING  N  N  63  
L2W  N1   H29  SING  N  N  64  
#   #
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
L2W  InChI             InChI                 1.03   "InChI=1S/C23H29N3O5S/c1-15-21-17(8-4-5-9-19(21)27)22(24-15)23(28)25-18-14-16(10-11-20(18)31-2)32(29,30)26-12-6-3-7-13-26/h10-11,14,24H,3-9,12-13H2,1-2H3,(H,25,28)"  
L2W  InChIKey          InChI                 1.03   GACUWBJOGWUMHF-UHFFFAOYSA-N  
L2W  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(cc1NC(=O)c2[nH]c(C)c3C(=O)CCCCc23)[S](=O)(=O)N4CCCCC4"  
L2W  SMILES            CACTVS                3.385  "COc1ccc(cc1NC(=O)c2[nH]c(C)c3C(=O)CCCCc23)[S](=O)(=O)N4CCCCC4"  
L2W  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c2c(c([nH]1)C(=O)Nc3cc(ccc3OC)S(=O)(=O)N4CCCCC4)CCCCC2=O"  
L2W  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c2c(c([nH]1)C(=O)Nc3cc(ccc3OC)S(=O)(=O)N4CCCCC4)CCCCC2=O"  
#
_pdbx_chem_comp_identifier.comp_id          L2W
_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}-(2-methoxy-5-piperidin-1-ylsulfonyl-phenyl)-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-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
L2W  "Create component"  2019-07-17  PDBE  
L2W  "Initial release"   2020-12-09  RCSB  
##
