data_J1N
#

_chem_comp.id                                   J1N
_chem_comp.name                                 "2-[(6-ethyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]-3-oxidanyl-propanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H17 N3 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-01-11
_chem_comp.pdbx_modified_date                   2019-06-07
_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                       343.400
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    J1N
_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       6QGD
_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
J1N  N01  N1   N  0  1  Y  N  N  15.458  55.478  -3.976   0.513  -2.820  -0.215  N01  J1N   1  
J1N  C02  C1   C  0  1  Y  N  N  15.362  54.458  -3.107  -0.479  -3.691  -0.222  C02  J1N   2  
J1N  N03  N2   N  0  1  Y  N  N  14.273  54.309  -2.393  -1.735  -3.321  -0.133  N03  J1N   3  
J1N  C04  C2   C  0  1  Y  N  N  14.465  56.397  -4.140   0.282  -1.519  -0.118  C04  J1N   4  
J1N  S05  S1   S  0  1  Y  N  N  11.843  55.132  -1.629  -3.637  -1.247   0.103  S05  J1N   5  
J1N  C06  C3   C  0  1  Y  N  N  11.239  56.551  -2.411  -2.918   0.351   0.171  C06  J1N   6  
J1N  C07  C4   C  0  1  Y  N  N  12.126  57.066  -3.333  -1.590   0.286   0.098  C07  J1N   7  
J1N  C08  C5   C  0  1  Y  N  N  13.302  56.287  -3.379  -1.058  -1.066  -0.019  C08  J1N   8  
J1N  C09  C6   C  0  1  Y  N  N  13.255  55.200  -2.493  -2.068  -2.027  -0.030  C09  J1N   9  
J1N  C10  C7   C  0  1  N  N  N   9.878  57.120  -2.133  -3.702   1.632   0.296  C10  J1N  10  
J1N  C11  C8   C  0  1  N  N  N   8.903  55.974  -1.814  -4.041   2.160  -1.099  C11  J1N  11  
J1N  N12  N3   N  0  1  N  N  N  14.677  57.450  -5.062   1.331  -0.617  -0.112  N12  J1N  12  
J1N  C13  C9   C  0  1  N  N  R  15.962  57.558  -5.811   2.711  -1.098  -0.214  C13  J1N  13  
J1N  C14  C10  C  0  1  N  N  N  16.116  58.983  -6.344   3.223  -1.478   1.176  C14  J1N  14  
J1N  O15  O1   O  0  1  N  N  N  14.794  59.602  -6.253   3.289  -0.309   1.995  O15  J1N  15  
J1N  C16  C11  C  0  1  N  N  N  16.017  56.513  -6.916   3.580  -0.010  -0.790  C16  J1N  16  
J1N  O17  O2   O  0  1  N  N  N  14.929  56.098  -7.386   3.097   1.058  -1.084  O17  J1N  17  
J1N  O18  O3   O  0  1  N  N  N  17.152  56.053  -7.214   4.892  -0.227  -0.975  O18  J1N  18  
J1N  C19  C12  C  0  1  Y  N  N  11.795  58.311  -4.102  -0.725   1.489   0.132  C19  J1N  19  
J1N  C20  C13  C  0  1  Y  N  N  11.470  59.488  -3.375  -0.672   2.281   1.279  C20  J1N  20  
J1N  C21  C14  C  0  1  Y  N  N  11.127  60.658  -4.085   0.135   3.400   1.305  C21  J1N  21  
J1N  C22  C15  C  0  1  Y  N  N  11.121  60.667  -5.521   0.891   3.737   0.196  C22  J1N  22  
J1N  C23  C16  C  0  1  Y  N  N  11.444  59.512  -6.253   0.843   2.955  -0.944  C23  J1N  23  
J1N  C24  C17  C  0  1  Y  N  N  11.760  58.325  -5.532   0.044   1.831  -0.980  C24  J1N  24  
J1N  H1   H1   H  0  1  N  N  N  16.181  53.762  -2.997  -0.249  -4.744  -0.303  H1   J1N  25  
J1N  H2   H2   H  0  1  N  N  N   9.934  57.804  -1.274  -4.623   1.442   0.847  H2   J1N  26  
J1N  H3   H3   H  0  1  N  N  N   9.522  57.670  -3.017  -3.106   2.372   0.829  H3   J1N  27  
J1N  H4   H4   H  0  1  N  N  N   7.904  56.388  -1.610  -4.608   3.086  -1.009  H4   J1N  28  
J1N  H5   H5   H  0  1  N  N  N   8.848  55.290  -2.674  -3.120   2.350  -1.650  H5   J1N  29  
J1N  H6   H6   H  0  1  N  N  N   9.260  55.424  -0.930  -4.638   1.419  -1.633  H6   J1N  30  
J1N  H7   H7   H  0  1  N  N  N  14.572  58.303  -4.551   1.152   0.334  -0.040  H7   J1N  31  
J1N  H8   H8   H  0  1  N  N  N  16.790  57.363  -5.114   2.743  -1.972  -0.865  H8   J1N  32  
J1N  H9   H9   H  0  1  N  N  N  16.456  58.963  -7.390   2.543  -2.200   1.629  H9   J1N  33  
J1N  H10  H10  H  0  1  N  N  N  16.841  59.542  -5.733   4.216  -1.918   1.090  H10  J1N  34  
J1N  H11  H11  H  0  1  N  N  N  14.839  60.495  -6.575   3.606  -0.476   2.894  H11  J1N  35  
J1N  H12  H12  H  0  1  N  N  N  17.053  55.349  -7.845   5.409   0.501  -1.347  H12  J1N  36  
J1N  H13  H13  H  0  1  N  N  N  11.485  59.487  -2.295  -1.262   2.020   2.145  H13  J1N  37  
J1N  H14  H14  H  0  1  N  N  N  10.866  61.555  -3.543   0.177   4.014   2.192  H14  J1N  38  
J1N  H15  H15  H  0  1  N  N  N  10.864  61.575  -6.046   1.521   4.614   0.221  H15  J1N  39  
J1N  H16  H16  H  0  1  N  N  N  11.452  59.524  -7.333   1.439   3.220  -1.805  H16  J1N  40  
J1N  H17  H17  H  0  1  N  N  N  11.977  57.418  -6.076   0.008   1.221  -1.870  H17  J1N  41  
#   #
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
J1N  O17  C16  DOUB  N  N   1  
J1N  O18  C16  SING  N  N   2  
J1N  C16  C13  SING  N  N   3  
J1N  C14  O15  SING  N  N   4  
J1N  C14  C13  SING  N  N   5  
J1N  C23  C24  DOUB  Y  N   6  
J1N  C23  C22  SING  Y  N   7  
J1N  C13  N12  SING  N  N   8  
J1N  C24  C19  SING  Y  N   9  
J1N  C22  C21  DOUB  Y  N  10  
J1N  N12  C04  SING  N  N  11  
J1N  C04  N01  DOUB  Y  N  12  
J1N  C04  C08  SING  Y  N  13  
J1N  C19  C20  DOUB  Y  N  14  
J1N  C19  C07  SING  N  N  15  
J1N  C21  C20  SING  Y  N  16  
J1N  N01  C02  SING  Y  N  17  
J1N  C08  C07  SING  Y  N  18  
J1N  C08  C09  DOUB  Y  N  19  
J1N  C07  C06  DOUB  Y  N  20  
J1N  C02  N03  DOUB  Y  N  21  
J1N  C09  N03  SING  Y  N  22  
J1N  C09  S05  SING  Y  N  23  
J1N  C06  C10  SING  N  N  24  
J1N  C06  S05  SING  Y  N  25  
J1N  C10  C11  SING  N  N  26  
J1N  C02  H1   SING  N  N  27  
J1N  C10  H2   SING  N  N  28  
J1N  C10  H3   SING  N  N  29  
J1N  C11  H4   SING  N  N  30  
J1N  C11  H5   SING  N  N  31  
J1N  C11  H6   SING  N  N  32  
J1N  N12  H7   SING  N  N  33  
J1N  C13  H8   SING  N  N  34  
J1N  C14  H9   SING  N  N  35  
J1N  C14  H10  SING  N  N  36  
J1N  O15  H11  SING  N  N  37  
J1N  O18  H12  SING  N  N  38  
J1N  C20  H13  SING  N  N  39  
J1N  C21  H14  SING  N  N  40  
J1N  C22  H15  SING  N  N  41  
J1N  C23  H16  SING  N  N  42  
J1N  C24  H17  SING  N  N  43  
#   #
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
J1N  InChI             InChI                 1.03   "InChI=1S/C17H17N3O3S/c1-2-12-13(10-6-4-3-5-7-10)14-15(18-9-19-16(14)24-12)20-11(8-21)17(22)23/h3-7,9,11,21H,2,8H2,1H3,(H,22,23)(H,18,19,20)/t11-/m1/s1"  
J1N  InChIKey          InChI                 1.03   GHVRRAAYQDILFM-LLVKDONJSA-N  
J1N  SMILES_CANONICAL  CACTVS                3.385  "CCc1sc2ncnc(N[C@H](CO)C(O)=O)c2c1c3ccccc3"  
J1N  SMILES            CACTVS                3.385  "CCc1sc2ncnc(N[CH](CO)C(O)=O)c2c1c3ccccc3"  
J1N  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCc1c(c2c(ncnc2s1)NC(CO)C(=O)O)c3ccccc3"  
J1N  SMILES            "OpenEye OEToolkits"  2.0.6  "CCc1c(c2c(ncnc2s1)NC(CO)C(=O)O)c3ccccc3"  
#
_pdbx_chem_comp_identifier.comp_id          J1N
_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-[(6-ethyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]-3-oxidanyl-propanoic 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
J1N  "Create component"  2019-01-11  EBI   
J1N  "Initial release"   2019-06-12  RCSB  
##
