data_00J
#

_chem_comp.id                                   00J
_chem_comp.name                                 "N,2-DIMETHYL-6-{[7-(2-MORPHOLIN-4-YLETHOXY)QUINOLIN-4-YL]OXY}-1-BENZOFURAN-3-CARBOXAMIDE"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H27 N3 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        PF-00337210
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-06-30
_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                       461.510
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    00J
_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       2XIR
_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
00J  O30   O30   O  0  1  N  N  N  24.139  22.726  35.436   -8.442  -0.202   1.371  O30   00J   1  
00J  C26   C26   C  0  1  N  N  N  24.911  22.583  36.360   -7.862  -0.265   0.303  C26   00J   2  
00J  N28   N28   N  0  1  N  N  N  26.146  22.149  36.135   -8.285  -1.127  -0.643  N28   00J   3  
00J  C2    C2    C  0  1  N  N  N  26.699  21.798  34.834   -9.442  -1.987  -0.387  C2    00J   4  
00J  C25   C25   C  0  1  Y  N  N  24.462  22.914  37.744   -6.703   0.603   0.043  C25   00J   5  
00J  C21   C21   C  0  1  Y  N  N  23.167  23.359  38.025   -5.284   0.304   0.323  C21   00J   6  
00J  C6    C6    C  0  1  Y  N  N  22.035  23.598  37.259   -4.613  -0.784   0.873  C6    00J   7  
00J  C24   C24   C  0  1  Y  N  N  23.165  23.561  39.396   -4.574   1.436  -0.101  C24   00J   8  
00J  O31   O31   O  0  1  Y  N  N  24.412  23.266  40.004   -5.468   2.322  -0.585  O31   00J   9  
00J  C17   C17   C  0  1  Y  N  N  25.244  22.858  39.005   -6.716   1.845  -0.511  C17   00J  10  
00J  C1    C1    C  0  1  N  N  N  26.643  22.477  39.381   -7.951   2.576  -0.971  C1    00J  11  
00J  C10   C10   C  0  1  Y  N  N  22.036  24.012  40.055   -3.191   1.461   0.033  C10   00J  12  
00J  C19   C19   C  0  1  Y  N  N  20.891  24.250  39.292   -2.531   0.375   0.581  C19   00J  13  
00J  C4    C4    C  0  1  Y  N  N  20.888  24.048  37.909   -3.242  -0.746   1.000  C4    00J  14  
00J  O34   O34   O  0  1  N  N  N  19.757  24.707  39.902   -1.179   0.404   0.711  O34   00J  15  
00J  C22   C22   C  0  1  Y  N  N  19.598  26.057  40.119   -0.448  -0.442  -0.057  C22   00J  16  
00J  C7    C7    C  0  1  Y  N  N  20.652  26.958  39.953   -1.048  -1.217  -1.034  C7    00J  17  
00J  C20   C20   C  0  1  Y  N  N  18.357  26.549  40.509    0.951  -0.555   0.113  C20   00J  18  
00J  C5    C5    C  0  1  Y  N  N  17.285  25.675  40.675    1.629   0.202   1.080  C5    00J  19  
00J  C23   C23   C  0  1  Y  N  N  18.204  27.921  40.734    1.670  -1.452  -0.713  C23   00J  20  
00J  N27   N27   N  0  1  Y  N  N  19.249  28.769  40.568    1.024  -2.175  -1.636  N27   00J  21  
00J  C8    C8    C  0  1  Y  N  N  20.452  28.317  40.185   -0.273  -2.074  -1.805  C8    00J  22  
00J  C9    C9    C  0  1  Y  N  N  16.962  28.419  41.123    3.060  -1.568  -0.549  C9    00J  23  
00J  C18   C18   C  0  1  Y  N  N  15.886  27.544  41.292    3.697  -0.812   0.408  C18   00J  24  
00J  C3    C3    C  0  1  Y  N  N  16.049  26.178  41.067    2.976   0.070   1.220  C3    00J  25  
00J  O33   O33   O  0  1  N  N  N  14.654  28.007  41.680    5.041  -0.924   0.568  O33   00J  26  
00J  C16   C16   C  0  1  N  N  N  14.480  29.338  42.165    5.645  -0.113   1.577  C16   00J  27  
00J  C15   C15   C  0  1  N  N  N  13.226  29.410  43.035    7.152  -0.375   1.608  C15   00J  28  
00J  N29   N29   N  0  1  N  N  N  12.028  29.018  42.275    7.752   0.069   0.343  N29   00J  29  
00J  C11   C11   C  0  1  N  N  N  11.569  30.146  41.438    9.149  -0.378   0.236  C11   00J  30  
00J  C12   C12   C  0  1  N  N  N  10.979  28.613  43.230    7.660   1.529   0.200  C12   00J  31  
00J  C14   C14   C  0  1  N  N  N   9.691  28.270  42.482    8.242   1.941  -1.155  C14   00J  32  
00J  O32   O32   O  0  1  N  N  N   9.293  29.384  41.675    9.589   1.472  -1.253  O32   00J  33  
00J  C13   C13   C  0  1  N  N  N  10.282  29.760  40.711    9.715   0.053  -1.119  C13   00J  34  
00J  H28   H28   H  0  1  N  N  N  26.748  22.055  36.928   -7.822  -1.177  -1.495  H28   00J  35  
00J  H21C  H21C  H  0  0  N  N  N  25.884  21.710  34.100  -10.317  -1.369  -0.184  H21C  00J  36  
00J  H22C  H22C  H  0  0  N  N  N  27.400  22.581  34.510   -9.632  -2.611  -1.260  H22C  00J  37  
00J  H23C  H23C  H  0  0  N  N  N  27.231  20.838  34.909   -9.239  -2.622   0.476  H23C  00J  38  
00J  H6    H6    H  0  1  N  N  N  22.043  23.440  36.191   -5.164  -1.653   1.199  H6    00J  39  
00J  H4    H4    H  0  1  N  N  N  19.990  24.242  37.340   -2.717  -1.588   1.427  H4    00J  40  
00J  H10   H10   H  0  1  N  N  N  22.040  24.174  41.123   -2.632   2.326  -0.290  H10   00J  41  
00J  H11C  H11C  H  0  0  N  N  N  27.255  22.384  38.472   -8.351   3.167  -0.147  H11C  00J  42  
00J  H12C  H12C  H  0  0  N  N  N  27.071  23.252  40.033   -7.696   3.234  -1.801  H12C  00J  43  
00J  H13C  H13C  H  0  0  N  N  N  26.630  21.515  39.914   -8.701   1.854  -1.296  H13C  00J  44  
00J  H7    H7    H  0  1  N  N  N  21.623  26.601  39.644   -2.114  -1.155  -1.196  H7    00J  45  
00J  H8    H8    H  0  1  N  N  N  21.270  29.010  40.056   -0.752  -2.674  -2.565  H8    00J  46  
00J  H5    H5    H  0  1  N  N  N  17.412  24.617  40.501    1.084   0.887   1.712  H5    00J  47  
00J  H3    H3    H  0  1  N  N  N  15.212  25.508  41.198    3.495   0.654   1.965  H3    00J  48  
00J  H9    H9    H  0  1  N  N  N  16.832  29.478  41.293    3.625  -2.247  -1.169  H9    00J  49  
00J  H161  H161  H  0  0  N  N  N  15.357  29.626  42.764    5.463   0.938   1.356  H161  00J  50  
00J  H162  H162  H  0  0  N  N  N  14.372  30.025  41.313    5.214  -0.360   2.548  H162  00J  51  
00J  H151  H151  H  0  0  N  N  N  13.345  28.727  43.889    7.600   0.175   2.435  H151  00J  52  
00J  H152  H152  H  0  0  N  N  N  13.098  30.447  43.378    7.333  -1.442   1.741  H152  00J  53  
00J  H111  H111  H  0  0  N  N  N  11.379  31.021  42.077    9.737   0.071   1.037  H111  00J  54  
00J  H112  H112  H  0  0  N  N  N  12.346  30.389  40.698    9.191  -1.464   0.319  H112  00J  55  
00J  H121  H121  H  0  0  N  N  N  11.320  27.730  43.790    6.616   1.835   0.256  H121  00J  56  
00J  H122  H122  H  0  0  N  N  N  10.782  29.444  43.923    8.224   2.009   1.000  H122  00J  57  
00J  H131  H131  H  0  0  N  N  N   9.918  30.617  40.125   10.767  -0.226  -1.179  H131  00J  58  
00J  H132  H132  H  0  0  N  N  N  10.479  28.916  40.034    9.161  -0.439  -1.918  H132  00J  59  
00J  H141  H141  H  0  0  N  N  N   9.864  27.395  41.838    7.645   1.505  -1.955  H141  00J  60  
00J  H142  H142  H  0  0  N  N  N   8.896  28.042  43.208    8.228   3.028  -1.241  H142  00J  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
00J  O30  C26   DOUB  N  N   1  
00J  C26  N28   SING  N  N   2  
00J  C26  C25   SING  N  N   3  
00J  N28  C2    SING  N  N   4  
00J  C25  C21   SING  Y  N   5  
00J  C25  C17   DOUB  Y  N   6  
00J  C21  C6    SING  Y  N   7  
00J  C21  C24   DOUB  Y  N   8  
00J  C6   C4    DOUB  Y  N   9  
00J  C24  O31   SING  Y  N  10  
00J  C24  C10   SING  Y  N  11  
00J  O31  C17   SING  Y  N  12  
00J  C17  C1    SING  N  N  13  
00J  C10  C19   DOUB  Y  N  14  
00J  C19  C4    SING  Y  N  15  
00J  C19  O34   SING  N  N  16  
00J  O34  C22   SING  N  N  17  
00J  C22  C7    DOUB  Y  N  18  
00J  C22  C20   SING  Y  N  19  
00J  C7   C8    SING  Y  N  20  
00J  C20  C5    SING  Y  N  21  
00J  C20  C23   DOUB  Y  N  22  
00J  C5   C3    DOUB  Y  N  23  
00J  C23  N27   SING  Y  N  24  
00J  C23  C9    SING  Y  N  25  
00J  N27  C8    DOUB  Y  N  26  
00J  C9   C18   DOUB  Y  N  27  
00J  C18  C3    SING  Y  N  28  
00J  C18  O33   SING  N  N  29  
00J  O33  C16   SING  N  N  30  
00J  C16  C15   SING  N  N  31  
00J  C15  N29   SING  N  N  32  
00J  N29  C11   SING  N  N  33  
00J  N29  C12   SING  N  N  34  
00J  C11  C13   SING  N  N  35  
00J  C12  C14   SING  N  N  36  
00J  C14  O32   SING  N  N  37  
00J  O32  C13   SING  N  N  38  
00J  N28  H28   SING  N  N  39  
00J  C2   H21C  SING  N  N  40  
00J  C2   H22C  SING  N  N  41  
00J  C2   H23C  SING  N  N  42  
00J  C6   H6    SING  N  N  43  
00J  C4   H4    SING  N  N  44  
00J  C10  H10   SING  N  N  45  
00J  C1   H11C  SING  N  N  46  
00J  C1   H12C  SING  N  N  47  
00J  C1   H13C  SING  N  N  48  
00J  C7   H7    SING  N  N  49  
00J  C8   H8    SING  N  N  50  
00J  C5   H5    SING  N  N  51  
00J  C3   H3    SING  N  N  52  
00J  C9   H9    SING  N  N  53  
00J  C16  H161  SING  N  N  54  
00J  C16  H162  SING  N  N  55  
00J  C15  H151  SING  N  N  56  
00J  C15  H152  SING  N  N  57  
00J  C11  H111  SING  N  N  58  
00J  C11  H112  SING  N  N  59  
00J  C12  H121  SING  N  N  60  
00J  C12  H122  SING  N  N  61  
00J  C13  H131  SING  N  N  62  
00J  C13  H132  SING  N  N  63  
00J  C14  H141  SING  N  N  64  
00J  C14  H142  SING  N  N  65  
#   #
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
00J  SMILES            ACDLabs               10.04  "O=C(NC)c4c5ccc(Oc3ccnc2cc(OCCN1CCOCC1)ccc23)cc5oc4C"  
00J  SMILES_CANONICAL  CACTVS                3.352  "CNC(=O)c1c(C)oc2cc(Oc3ccnc4cc(OCCN5CCOCC5)ccc34)ccc12"  
00J  SMILES            CACTVS                3.352  "CNC(=O)c1c(C)oc2cc(Oc3ccnc4cc(OCCN5CCOCC5)ccc34)ccc12"  
00J  SMILES_CANONICAL  "OpenEye OEToolkits"  1.6.1  "Cc1c(c2ccc(cc2o1)Oc3ccnc4c3ccc(c4)OCCN5CCOCC5)C(=O)NC"  
00J  SMILES            "OpenEye OEToolkits"  1.6.1  "Cc1c(c2ccc(cc2o1)Oc3ccnc4c3ccc(c4)OCCN5CCOCC5)C(=O)NC"  
00J  InChI             InChI                 1.03   "InChI=1S/C26H27N3O5/c1-17-25(26(30)27-2)21-6-4-19(16-24(21)33-17)34-23-7-8-28-22-15-18(3-5-20(22)23)32-14-11-29-9-12-31-13-10-29/h3-8,15-16H,9-14H2,1-2H3,(H,27,30)"  
00J  InChIKey          InChI                 1.03   LGXVKMDGSIWEHL-UHFFFAOYSA-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
00J  "SYSTEMATIC NAME"  ACDLabs               10.04  "N,2-dimethyl-6-{[7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy}-1-benzofuran-3-carboxamide"  
00J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.6.1  "N,2-dimethyl-6-[7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-1-benzofuran-3-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
00J  "Create component"      2010-06-30  EBI   
00J  "Modify aromatic_flag"  2011-06-04  RCSB  
00J  "Modify descriptor"     2011-06-04  RCSB  
00J  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     00J
_pdbx_chem_comp_synonyms.name        PF-00337210
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
