data_E0N
#

_chem_comp.id                                   E0N
_chem_comp.name                                 "(2~{R})-2-[[(2~{R})-5-chloranyl-1-methyl-2,3-dihydroindol-2-yl]carbonylamino]-2-cyclohexyl-ethanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H23 Cl N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-02-08
_chem_comp.pdbx_modified_date                   2019-08-16
_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                       350.840
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    E0N
_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       6FP0
_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
E0N  C10   C1   C   0  1  N  N  N  86.144  -27.613  173.681   1.462  -0.851  -1.476  C10   E0N   1  
E0N  C15   C2   C   0  1  N  N  R  85.410  -23.332  172.093  -2.423  -0.021   0.686  C15   E0N   2  
E0N  C20   C3   C   0  1  N  N  N  86.811  -24.026  169.973  -4.858   0.394   1.064  C20   E0N   3  
E0N  C21   C4   C   0  1  N  N  N  86.853  -24.322  168.446  -6.272   0.038   0.604  C21   E0N   4  
E0N  C22   C5   C   0  1  N  N  N  85.540  -23.978  167.718  -6.438   0.410  -0.871  C22   E0N   5  
E0N  C24   C6   C   0  1  N  N  N  84.199  -23.796  169.872  -4.003  -0.005  -1.250  C24   E0N   6  
E0N  C01   C7   C   0  1  N  N  N  85.704  -26.151  177.047   2.453  -3.509  -0.088  C01   E0N   7  
E0N  C03   C8   C   0  1  Y  N  N  86.869  -28.041  175.905   2.901  -1.227   0.345  C03   E0N   8  
E0N  C04   C9   C   0  1  Y  N  N  87.388  -28.772  176.997   3.984  -0.998   1.192  C04   E0N   9  
E0N  C05   C10  C   0  1  Y  N  N  87.755  -30.137  176.846   4.845   0.052   0.950  C05   E0N  10  
E0N  C06   C11  C   0  1  Y  N  N  87.591  -30.732  175.581   4.640   0.886  -0.136  C06   E0N  11  
E0N  C08   C12  C   0  1  Y  N  N  87.072  -30.026  174.472   3.566   0.665  -0.981  C08   E0N  12  
E0N  C09   C13  C   0  1  Y  N  N  86.713  -28.669  174.630   2.701  -0.382  -0.740  C09   E0N  13  
E0N  C11   C14  C   0  1  N  N  R  85.485  -26.522  174.603   0.782  -1.781  -0.446  C11   E0N  14  
E0N  C12   C15  C   0  1  N  N  N  85.378  -25.085  173.975  -0.222  -1.021   0.381  C12   E0N  15  
E0N  C16   C16  C   0  1  N  N  N  86.417  -22.344  172.749  -2.197   1.459   0.513  C16   E0N  16  
E0N  C19   C17  C   0  1  N  N  N  85.527  -23.291  170.467  -3.838  -0.378   0.225  C19   E0N  17  
E0N  C23   C18  C   0  1  N  N  N  84.323  -24.477  168.503  -5.418  -0.362  -1.710  C23   E0N  18  
E0N  N02   N1   N   0  1  N  N  N  86.433  -26.604  175.807   1.920  -2.226   0.389  N02   E0N  19  
E0N  N14   N2   N   0  1  N  N  N  85.540  -24.746  172.615  -1.447  -0.761  -0.118  N14   E0N  20  
E0N  O13   O1   O   0  1  N  N  N  85.128  -24.190  174.807   0.072  -0.642   1.495  O13   E0N  21  
E0N  O17   O2   O   0  1  N  N  N  86.384  -21.110  172.381  -1.312   1.855  -0.207  O17   E0N  22  
E0N  O18   O3   O   0  1  N  N  N  87.237  -22.755  173.652  -2.980   2.337   1.160  O18   E0N  23  
E0N  CL7   CL1  CL  0  0  N  N  N  88.073  -32.479  175.383   5.728   2.204  -0.437  CL7   E0N  24  
E0N  H102  H1   H   0  0  N  N  N  85.390  -28.061  173.017   0.816  -0.008  -1.720  H102  E0N  25  
E0N  H101  H2   H   0  0  N  N  N  86.948  -27.169  173.076   1.734  -1.404  -2.376  H101  E0N  26  
E0N  H151  H3   H   0  0  N  N  N  84.399  -22.977  172.340  -2.305  -0.287   1.736  H151  E0N  27  
E0N  H202  H4   H   0  0  N  N  N  86.883  -24.984  170.508  -4.694   1.465   0.940  H202  E0N  28  
E0N  H201  H5   H   0  0  N  N  N  87.680  -23.400  170.223  -4.740   0.129   2.115  H201  E0N  29  
E0N  H212  H6   H   0  0  N  N  N  87.060  -25.393  168.304  -6.436  -1.033   0.728  H212  E0N  30  
E0N  H211  H7   H   0  0  N  N  N  87.665  -23.730  167.999  -6.999   0.588   1.202  H211  E0N  31  
E0N  H221  H8   H   0  0  N  N  N  85.469  -22.886  167.603  -7.446   0.156  -1.199  H221  E0N  32  
E0N  H222  H9   H   0  0  N  N  N  85.545  -24.452  166.725  -6.275   1.481  -0.996  H222  E0N  33  
E0N  H241  H10  H   0  0  N  N  N  83.523  -22.935  169.765  -3.840   1.066  -1.374  H241  E0N  34  
E0N  H242  H11  H   0  0  N  N  N  83.763  -24.520  170.576  -3.277  -0.555  -1.847  H242  E0N  35  
E0N  H011  H12  H   0  0  N  N  N  86.381  -26.208  177.912   2.796  -3.400  -1.117  H011  E0N  36  
E0N  H012  H13  H   0  0  N  N  N  85.366  -25.113  176.915   3.288  -3.812   0.543  H012  E0N  37  
E0N  H013  H14  H   0  0  N  N  N  84.834  -26.801  177.219   1.671  -4.266  -0.044  H013  E0N  38  
E0N  H041  H15  H   0  0  N  N  N  87.507  -28.289  177.956   4.149  -1.645   2.041  H041  E0N  39  
E0N  H051  H16  H   0  0  N  N  N  88.149  -30.702  177.678   5.682   0.225   1.610  H051  E0N  40  
E0N  H081  H17  H   0  0  N  N  N  86.952  -30.517  173.518   3.405   1.314  -1.829  H081  E0N  41  
E0N  H111  H18  H   0  0  N  N  N  84.481  -26.861  174.900   0.312  -2.630  -0.942  H111  E0N  42  
E0N  H191  H19  H   0  0  N  N  N  85.631  -22.232  170.189  -4.001  -1.449   0.350  H191  E0N  43  
E0N  H231  H20  H   0  0  N  N  N  83.414  -24.268  167.919  -5.582  -1.433  -1.586  H231  E0N  44  
E0N  H232  H21  H   0  0  N  N  N  84.419  -25.562  168.654  -5.536  -0.096  -2.761  H232  E0N  45  
E0N  H141  H22  H   0  0  N  N  N  85.751  -25.476  171.965  -1.682  -1.063  -1.009  H141  E0N  46  
E0N  H1    H23  H   0  1  N  N  N  87.762  -22.025  173.960  -2.797   3.276   1.018  H1    E0N  47  
#   #
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
E0N  C22  C21   SING  N  N   1  
E0N  C22  C23   SING  N  N   2  
E0N  C21  C20   SING  N  N   3  
E0N  C23  C24   SING  N  N   4  
E0N  C24  C19   SING  N  N   5  
E0N  C20  C19   SING  N  N   6  
E0N  C19  C15   SING  N  N   7  
E0N  C15  N14   SING  N  N   8  
E0N  C15  C16   SING  N  N   9  
E0N  O17  C16   DOUB  N  N  10  
E0N  N14  C12   SING  N  N  11  
E0N  C16  O18   SING  N  N  12  
E0N  C10  C11   SING  N  N  13  
E0N  C10  C09   SING  N  N  14  
E0N  C12  C11   SING  N  N  15  
E0N  C12  O13   DOUB  N  N  16  
E0N  C08  C09   DOUB  Y  N  17  
E0N  C08  C06   SING  Y  N  18  
E0N  C11  N02   SING  N  N  19  
E0N  C09  C03   SING  Y  N  20  
E0N  CL7  C06   SING  N  N  21  
E0N  C06  C05   DOUB  Y  N  22  
E0N  N02  C03   SING  N  N  23  
E0N  N02  C01   SING  N  N  24  
E0N  C03  C04   DOUB  Y  N  25  
E0N  C05  C04   SING  Y  N  26  
E0N  C10  H102  SING  N  N  27  
E0N  C10  H101  SING  N  N  28  
E0N  C15  H151  SING  N  N  29  
E0N  C20  H202  SING  N  N  30  
E0N  C20  H201  SING  N  N  31  
E0N  C21  H212  SING  N  N  32  
E0N  C21  H211  SING  N  N  33  
E0N  C22  H221  SING  N  N  34  
E0N  C22  H222  SING  N  N  35  
E0N  C24  H241  SING  N  N  36  
E0N  C24  H242  SING  N  N  37  
E0N  C01  H011  SING  N  N  38  
E0N  C01  H012  SING  N  N  39  
E0N  C01  H013  SING  N  N  40  
E0N  C04  H041  SING  N  N  41  
E0N  C05  H051  SING  N  N  42  
E0N  C08  H081  SING  N  N  43  
E0N  C11  H111  SING  N  N  44  
E0N  C19  H191  SING  N  N  45  
E0N  C23  H231  SING  N  N  46  
E0N  C23  H232  SING  N  N  47  
E0N  N14  H141  SING  N  N  48  
E0N  O18  H1    SING  N  N  49  
#   #
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
E0N  InChI             InChI                 1.03   "InChI=1S/C18H23ClN2O3/c1-21-14-8-7-13(19)9-12(14)10-15(21)17(22)20-16(18(23)24)11-5-3-2-4-6-11/h7-9,11,15-16H,2-6,10H2,1H3,(H,20,22)(H,23,24)/t15-,16-/m1/s1"  
E0N  InChIKey          InChI                 1.03   CURRXVCCZQBGQB-HZPDHXFCSA-N  
E0N  SMILES_CANONICAL  CACTVS                3.385  "CN1[C@H](Cc2cc(Cl)ccc12)C(=O)N[C@H](C3CCCCC3)C(O)=O"  
E0N  SMILES            CACTVS                3.385  "CN1[CH](Cc2cc(Cl)ccc12)C(=O)N[CH](C3CCCCC3)C(O)=O"  
E0N  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CN1c2ccc(cc2C[C@@H]1C(=O)N[C@H](C3CCCCC3)C(=O)O)Cl"  
E0N  SMILES            "OpenEye OEToolkits"  2.0.6  "CN1c2ccc(cc2CC1C(=O)NC(C3CCCCC3)C(=O)O)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          E0N
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "(2~{R})-2-[[(2~{R})-5-chloranyl-1-methyl-2,3-dihydroindol-2-yl]carbonylamino]-2-cyclohexyl-ethanoic 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
E0N  "Create component"  2018-02-08  EBI   
E0N  "Initial release"   2019-08-21  RCSB  
##
