data_E8O
#

_chem_comp.id                                   E8O
_chem_comp.name                                 "6-[ethyl-[4-(2-methylpropoxy)-3-propan-2-yl-phenyl]amino]pyridine-3-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H28 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-11-19
_chem_comp.pdbx_modified_date                   2020-11-13
_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                       356.459
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    E8O
_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       6LB6
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
E8O  CAA  C1   C  0  1  Y  N  N   0.919  -18.992  107.678  -2.671  -0.020  -0.163  CAA  E8O   1  
E8O  CAB  C2   C  0  1  Y  N  N   2.063  -18.268  107.313  -1.517   0.751  -0.150  CAB  E8O   2  
E8O  CAC  C3   C  0  1  Y  N  N   3.061  -18.084  108.267  -0.278   0.140  -0.170  CAC  E8O   3  
E8O  CAD  C4   C  0  1  Y  N  N   2.948  -18.616  109.551  -0.188  -1.245  -0.203  CAD  E8O   4  
E8O  CAE  C5   C  0  1  Y  N  N   1.803  -19.322  109.897  -1.343  -2.016  -0.216  CAE  E8O   5  
E8O  CAF  C6   C  0  1  Y  N  N   0.796  -19.515  108.961  -2.581  -1.404  -0.196  CAF  E8O   6  
E8O  CAG  C7   C  0  1  N  N  N  -1.344  -19.375  107.368  -5.035  -0.273  -0.147  CAG  E8O   7  
E8O  CAH  C8   C  0  1  N  N  N  -1.984  -20.652  106.822  -6.306   0.578  -0.115  CAH  E8O   8  
E8O  CAI  C9   C  0  1  N  N  N  -1.815  -20.690  105.303  -7.531  -0.330  -0.251  CAI  E8O   9  
E8O  CAJ  C10  C  0  1  N  N  N  -1.300  -21.875  107.438  -6.379   1.337   1.211  CAJ  E8O  10  
E8O  CAK  C11  C  0  1  N  N  N   2.278  -17.704  106.040  -1.616   2.254  -0.114  CAK  E8O  11  
E8O  CAL  C12  C  0  1  N  N  N   2.366  -18.780  104.949  -0.925   2.781   1.145  CAL  E8O  12  
E8O  CAM  C13  C  0  1  N  N  N   1.219  -16.647  105.685  -0.935   2.839  -1.353  CAM  E8O  13  
E8O  CAN  C14  C  0  1  N  N  N   3.536  -17.987  111.830   1.163  -3.323  -0.309  CAN  E8O  14  
E8O  CAO  C15  C  0  1  N  N  N   3.239  -16.489  111.800   1.178  -3.917   1.101  CAO  E8O  15  
E8O  CAP  C16  C  0  1  Y  N  N   5.174  -18.676  110.164   2.219  -1.097  -0.164  CAP  E8O  16  
E8O  CAQ  C17  C  0  1  Y  N  N   5.550  -19.729  109.329   2.872  -0.745  -1.344  CAQ  E8O  17  
E8O  CAR  C18  C  0  1  Y  N  N   6.890  -19.946  109.029   4.010   0.012  -1.281  CAR  E8O  18  
E8O  CAS  C19  C  0  1  Y  N  N   7.858  -19.114  109.579   4.481   0.410  -0.020  CAS  E8O  19  
E8O  CAT  C20  C  0  1  Y  N  N   7.472  -18.077  110.416   3.776   0.021   1.121  CAT  E8O  20  
E8O  CAX  C21  C  0  1  N  N  N   9.204  -19.313  109.293   5.703   1.226   0.099  CAX  E8O  21  
E8O  NAV  N1   N  0  1  N  N  N   3.895  -18.441  110.479   1.067  -1.864  -0.224  NAV  E8O  22  
E8O  NAW  N2   N  0  1  Y  N  N   6.114  -17.882  110.699   2.688  -0.713   1.016  NAW  E8O  23  
E8O  OAU  O1   O  0  1  N  N  N  -0.066  -19.175  106.750  -3.890   0.582  -0.138  OAU  E8O  24  
E8O  OAY  O2   O  0  1  N  N  N  10.064  -18.533  109.757   6.146   1.603   1.314  OAY  E8O  25  
E8O  OAZ  O3   O  0  1  N  N  N   9.554  -20.267  108.564   6.310   1.560  -0.899  OAZ  E8O  26  
E8O  H1   H1   H  0  1  N  N  N   3.942  -17.517  108.006   0.619   0.740  -0.160  H1   E8O  27  
E8O  H2   H2   H  0  1  N  N  N   1.696  -19.721  110.895  -1.273  -3.093  -0.242  H2   E8O  28  
E8O  H3   H3   H  0  1  N  N  N  -0.088  -20.074  109.231  -3.479  -2.003  -0.207  H3   E8O  29  
E8O  H4   H4   H  0  1  N  N  N  -1.214  -19.467  108.456  -5.011  -0.923   0.728  H4   E8O  30  
E8O  H5   H5   H  0  1  N  N  N  -1.995  -18.516  107.148  -5.027  -0.881  -1.052  H5   E8O  31  
E8O  H6   H6   H  0  1  N  N  N  -3.055  -20.664  107.074  -6.288   1.289  -0.941  H6   E8O  32  
E8O  H7   H7   H  0  1  N  N  N  -2.274  -21.607  104.905  -7.549  -1.041   0.574  H7   E8O  33  
E8O  H8   H8   H  0  1  N  N  N  -2.305  -19.812  104.858  -8.437   0.276  -0.228  H8   E8O  34  
E8O  H9   H9   H  0  1  N  N  N  -0.744  -20.678  105.053  -7.479  -0.871  -1.196  H9   E8O  35  
E8O  H10  H10  H  0  1  N  N  N  -1.420  -21.851  108.531  -5.507   1.983   1.308  H10  E8O  36  
E8O  H11  H11  H  0  1  N  N  N  -1.759  -22.792  107.039  -7.285   1.943   1.234  H11  E8O  37  
E8O  H12  H12  H  0  1  N  N  N  -0.229  -21.862  107.186  -6.397   0.625   2.037  H12  E8O  38  
E8O  H13  H13  H  0  1  N  N  N   3.249  -17.186  106.052  -2.665   2.549  -0.103  H13  E8O  39  
E8O  H14  H14  H  0  1  N  N  N   3.129  -19.522  105.226   0.125   2.486   1.134  H14  E8O  40  
E8O  H15  H15  H  0  1  N  N  N   1.391  -19.278  104.846  -0.996   3.868   1.171  H15  E8O  41  
E8O  H16  H16  H  0  1  N  N  N   2.641  -18.311  103.993  -1.410   2.364   2.027  H16  E8O  42  
E8O  H17  H17  H  0  1  N  N  N   1.176  -15.889  106.481  -1.428   2.464  -2.250  H17  E8O  43  
E8O  H18  H18  H  0  1  N  N  N   1.487  -16.165  104.734  -1.007   3.927  -1.327  H18  E8O  44  
E8O  H19  H19  H  0  1  N  N  N   0.236  -17.131  105.586   0.114   2.544  -1.364  H19  E8O  45  
E8O  H20  H20  H  0  1  N  N  N   2.644  -18.531  112.175   2.081  -3.598  -0.829  H20  E8O  46  
E8O  H21  H21  H  0  1  N  N  N   4.373  -18.181  112.517   0.305  -3.712  -0.858  H21  E8O  47  
E8O  H22  H22  H  0  1  N  N  N   2.970  -16.148  112.811   1.249  -5.003   1.038  H22  E8O  48  
E8O  H23  H23  H  0  1  N  N  N   4.131  -15.945  111.455   2.036  -3.528   1.650  H23  E8O  49  
E8O  H24  H24  H  0  1  N  N  N   2.402  -16.295  111.113   0.260  -3.642   1.620  H24  E8O  50  
E8O  H25  H25  H  0  1  N  N  N   4.795  -20.380  108.913   2.484  -1.067  -2.299  H25  E8O  51  
E8O  H26  H26  H  0  1  N  N  N   7.177  -20.755  108.373   4.534   0.298  -2.182  H26  E8O  52  
E8O  H27  H27  H  0  1  N  N  N   8.215  -17.423  110.847   4.128   0.320   2.097  H27  E8O  53  
E8O  H28  H28  H  0  1  N  N  N  10.927  -18.802  109.464   6.952   2.137   1.342  H28  E8O  54  
#   #
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
E8O  CAL  CAK  SING  N  N   1  
E8O  CAI  CAH  SING  N  N   2  
E8O  CAM  CAK  SING  N  N   3  
E8O  CAK  CAB  SING  N  N   4  
E8O  OAU  CAG  SING  N  N   5  
E8O  OAU  CAA  SING  N  N   6  
E8O  CAH  CAG  SING  N  N   7  
E8O  CAH  CAJ  SING  N  N   8  
E8O  CAB  CAA  DOUB  Y  N   9  
E8O  CAB  CAC  SING  Y  N  10  
E8O  CAA  CAF  SING  Y  N  11  
E8O  CAC  CAD  DOUB  Y  N  12  
E8O  OAZ  CAX  DOUB  N  N  13  
E8O  CAF  CAE  DOUB  Y  N  14  
E8O  CAR  CAQ  DOUB  Y  N  15  
E8O  CAR  CAS  SING  Y  N  16  
E8O  CAX  CAS  SING  N  N  17  
E8O  CAX  OAY  SING  N  N  18  
E8O  CAQ  CAP  SING  Y  N  19  
E8O  CAD  CAE  SING  Y  N  20  
E8O  CAD  NAV  SING  N  N  21  
E8O  CAS  CAT  DOUB  Y  N  22  
E8O  CAP  NAV  SING  N  N  23  
E8O  CAP  NAW  DOUB  Y  N  24  
E8O  CAT  NAW  SING  Y  N  25  
E8O  NAV  CAN  SING  N  N  26  
E8O  CAO  CAN  SING  N  N  27  
E8O  CAC  H1   SING  N  N  28  
E8O  CAE  H2   SING  N  N  29  
E8O  CAF  H3   SING  N  N  30  
E8O  CAG  H4   SING  N  N  31  
E8O  CAG  H5   SING  N  N  32  
E8O  CAH  H6   SING  N  N  33  
E8O  CAI  H7   SING  N  N  34  
E8O  CAI  H8   SING  N  N  35  
E8O  CAI  H9   SING  N  N  36  
E8O  CAJ  H10  SING  N  N  37  
E8O  CAJ  H11  SING  N  N  38  
E8O  CAJ  H12  SING  N  N  39  
E8O  CAK  H13  SING  N  N  40  
E8O  CAL  H14  SING  N  N  41  
E8O  CAL  H15  SING  N  N  42  
E8O  CAL  H16  SING  N  N  43  
E8O  CAM  H17  SING  N  N  44  
E8O  CAM  H18  SING  N  N  45  
E8O  CAM  H19  SING  N  N  46  
E8O  CAN  H20  SING  N  N  47  
E8O  CAN  H21  SING  N  N  48  
E8O  CAO  H22  SING  N  N  49  
E8O  CAO  H23  SING  N  N  50  
E8O  CAO  H24  SING  N  N  51  
E8O  CAQ  H25  SING  N  N  52  
E8O  CAR  H26  SING  N  N  53  
E8O  CAT  H27  SING  N  N  54  
E8O  OAY  H28  SING  N  N  55  
#   #
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
E8O  InChI             InChI                 1.03   "InChI=1S/C21H28N2O3/c1-6-23(20-10-7-16(12-22-20)21(24)25)17-8-9-19(26-13-14(2)3)18(11-17)15(4)5/h7-12,14-15H,6,13H2,1-5H3,(H,24,25)"  
E8O  InChIKey          InChI                 1.03   QNFFQLHRCGJHHN-UHFFFAOYSA-N  
E8O  SMILES_CANONICAL  CACTVS                3.385  "CCN(c1ccc(OCC(C)C)c(c1)C(C)C)c2ccc(cn2)C(O)=O"  
E8O  SMILES            CACTVS                3.385  "CCN(c1ccc(OCC(C)C)c(c1)C(C)C)c2ccc(cn2)C(O)=O"  
E8O  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCN(c1ccc(c(c1)C(C)C)OCC(C)C)c2ccc(cn2)C(=O)O"  
E8O  SMILES            "OpenEye OEToolkits"  2.0.7  "CCN(c1ccc(c(c1)C(C)C)OCC(C)C)c2ccc(cn2)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          E8O
_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       "6-[ethyl-[4-(2-methylpropoxy)-3-propan-2-yl-phenyl]amino]pyridine-3-carboxylic 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
E8O  "Create component"  2019-11-19  PDBJ  
E8O  "Initial release"   2020-11-18  RCSB  
##
