data_M4P
#

_chem_comp.id                                   M4P
_chem_comp.name                                 "[4-({5-amino-3-[(4-cyanophenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H15 N7 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-03-22
_chem_comp.pdbx_modified_date                   2020-03-20
_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                       393.356
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    M4P
_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       6OBL
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
M4P  O3   O1   O  0  1  N  N  N   1.905   -8.640  136.798   -9.626  -1.543  -0.398  O3   M4P   1  
M4P  C4   C1   C  0  1  Y  N  N  12.679  -15.279  134.135    5.306   0.903  -0.190  C4   M4P   2  
M4P  C5   C2   C  0  1  Y  N  N  10.378  -15.814  133.261    2.918   0.593  -0.039  C5   M4P   3  
M4P  C6   C3   C  0  1  Y  N  N   8.408  -16.262  132.671    1.760  -1.190   0.398  C6   M4P   4  
M4P  N1   N1   N  0  1  N  N  N  11.717  -15.985  133.394    4.017   1.429  -0.230  N1   M4P   5  
M4P  C7   C4   C  0  1  N  N  N   7.405  -14.128  133.555   -0.462  -0.264   0.109  C7   M4P   6  
M4P  C8   C5   C  0  1  Y  N  N   6.900  -12.002  134.583   -2.597   0.767  -0.108  C8   M4P   7  
M4P  N2   N2   N  0  1  Y  N  N   9.638  -16.777  132.626    2.977  -0.701   0.300  N2   M4P   8  
M4P  C9   C6   C  0  1  Y  N  N   6.605  -11.913  135.934   -3.314   1.880   0.310  C9   M4P   9  
M4P  C10  C7   C  0  1  Y  N  N   5.720  -10.958  136.383   -4.692   1.825   0.384  C10  M4P  10  
M4P  C11  C8   C  0  1  Y  N  N   5.111  -10.092  135.480   -5.359   0.658   0.043  C11  M4P  11  
M4P  C12  C9   C  0  1  N  N  N   3.419   -8.322  135.050   -7.338  -0.629  -0.250  C12  M4P  12  
M4P  N3   N3   N  0  1  N  N  N   7.281  -16.795  132.198    1.430  -2.489   0.726  N3   M4P  13  
M4P  C13  C10  C  0  1  N  N  N   2.401   -7.728  135.989   -8.832  -0.500  -0.106  C13  M4P  14  
M4P  C14  C11  C  0  1  Y  N  N   5.380  -10.187  134.125   -4.643  -0.454  -0.374  C14  M4P  15  
M4P  C15  C12  C  0  1  Y  N  N   6.278  -11.143  133.677   -3.265  -0.401  -0.449  C15  M4P  16  
M4P  N4   N4   N  0  1  Y  N  N   8.452  -15.030  133.285    0.883  -0.184   0.119  N4   M4P  17  
M4P  N    N5   N  0  1  N  N  N  16.441  -12.686  136.948   10.247  -1.114  -0.027  N    M4P  18  
M4P  C    C13  C  0  1  N  N  N  15.649  -13.244  136.337    9.196  -0.685  -0.060  C    M4P  19  
M4P  O    O2   O  0  1  N  N  N   6.250  -14.389  133.219   -1.010  -1.317   0.369  O    M4P  20  
M4P  C1   C14  C  0  1  Y  N  N  14.640  -13.940  135.582    7.870  -0.145  -0.101  C1   M4P  21  
M4P  C16  C15  C  0  1  Y  N  N  14.021  -15.569  133.916    6.378   1.720   0.155  C16  M4P  22  
M4P  C17  C16  C  0  1  Y  N  N  15.000  -14.904  134.638    7.653   1.203   0.201  C17  M4P  23  
M4P  C2   C17  C  0  1  Y  N  N  13.301  -13.656  135.806    6.791  -0.962  -0.452  C2   M4P  24  
M4P  C3   C18  C  0  1  Y  N  N  12.329  -14.322  135.087    5.518  -0.439  -0.491  C3   M4P  25  
M4P  N5   N6   N  0  1  N  N  N   7.801  -13.006  134.207   -1.199   0.824  -0.189  N5   M4P  26  
M4P  N6   N7   N  0  1  Y  N  N   9.736  -14.734  133.679    1.662   0.951  -0.157  N6   M4P  27  
M4P  O1   O3   O  0  1  N  N  N   4.223   -9.145  135.892   -6.716   0.605   0.116  O1   M4P  28  
M4P  O2   O4   O  0  1  N  N  N   2.093   -6.546  136.035   -9.316   0.540   0.271  O2   M4P  29  
M4P  H1   H1   H  0  1  N  N  N   1.291   -8.232  137.398  -10.578  -1.412  -0.290  H1   M4P  30  
M4P  H2   H2   H  0  1  N  N  N  12.086  -16.752  132.870    3.884   2.376  -0.390  H2   M4P  31  
M4P  H3   H3   H  0  1  N  N  N   7.069  -12.592  136.634   -2.795   2.789   0.576  H3   M4P  32  
M4P  H4   H4   H  0  1  N  N  N   5.498  -10.881  137.437   -5.250   2.691   0.709  H4   M4P  33  
M4P  H5   H5   H  0  1  N  N  N   4.025   -7.533  134.580   -6.977  -1.425   0.401  H5   M4P  34  
M4P  H6   H6   H  0  1  N  N  N   2.928   -8.922  134.269   -7.091  -0.866  -1.285  H6   M4P  35  
M4P  H7   H7   H  0  1  N  N  N   7.481  -17.681  131.780    0.499  -2.756   0.774  H7   M4P  36  
M4P  H8   H8   H  0  1  N  N  N   6.631  -16.919  132.948    2.130  -3.136   0.909  H8   M4P  37  
M4P  H9   H9   H  0  1  N  N  N   4.895   -9.523  133.425   -5.163  -1.363  -0.640  H9   M4P  38  
M4P  H10  H10  H  0  1  N  N  N   6.497  -11.223  132.622   -2.708  -1.267  -0.774  H10  M4P  39  
M4P  H11  H11  H  0  1  N  N  N  14.301  -16.312  133.184    6.210   2.762   0.387  H11  M4P  40  
M4P  H12  H12  H  0  1  N  N  N  16.042  -15.132  134.470    8.485   1.838   0.469  H12  M4P  41  
M4P  H13  H13  H  0  1  N  N  N  13.020  -12.916  136.541    6.956  -2.001  -0.693  H13  M4P  42  
M4P  H14  H14  H  0  1  N  N  N  11.287  -14.100  135.264    4.683  -1.071  -0.755  H14  M4P  43  
M4P  H15  H15  H  0  1  N  N  N   8.770  -12.892  134.427   -0.762   1.647  -0.460  H15  M4P  44  
#   #
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
M4P  N3   C6   SING  N  N   1  
M4P  N2   C6   DOUB  Y  N   2  
M4P  N2   C5   SING  Y  N   3  
M4P  C6   N4   SING  Y  N   4  
M4P  O    C7   DOUB  N  N   5  
M4P  C5   N1   SING  N  N   6  
M4P  C5   N6   DOUB  Y  N   7  
M4P  N4   C7   SING  N  N   8  
M4P  N4   N6   SING  Y  N   9  
M4P  N1   C4   SING  N  N  10  
M4P  C7   N5   SING  N  N  11  
M4P  C15  C14  DOUB  Y  N  12  
M4P  C15  C8   SING  Y  N  13  
M4P  C16  C4   DOUB  Y  N  14  
M4P  C16  C17  SING  Y  N  15  
M4P  C14  C11  SING  Y  N  16  
M4P  C4   C3   SING  Y  N  17  
M4P  N5   C8   SING  N  N  18  
M4P  C8   C9   DOUB  Y  N  19  
M4P  C17  C1   DOUB  Y  N  20  
M4P  C12  O1   SING  N  N  21  
M4P  C12  C13  SING  N  N  22  
M4P  C3   C2   DOUB  Y  N  23  
M4P  C11  O1   SING  N  N  24  
M4P  C11  C10  DOUB  Y  N  25  
M4P  C1   C2   SING  Y  N  26  
M4P  C1   C    SING  N  N  27  
M4P  C9   C10  SING  Y  N  28  
M4P  C13  O2   DOUB  N  N  29  
M4P  C13  O3   SING  N  N  30  
M4P  C    N    TRIP  N  N  31  
M4P  O3   H1   SING  N  N  32  
M4P  N1   H2   SING  N  N  33  
M4P  C9   H3   SING  N  N  34  
M4P  C10  H4   SING  N  N  35  
M4P  C12  H5   SING  N  N  36  
M4P  C12  H6   SING  N  N  37  
M4P  N3   H7   SING  N  N  38  
M4P  N3   H8   SING  N  N  39  
M4P  C14  H9   SING  N  N  40  
M4P  C15  H10  SING  N  N  41  
M4P  C16  H11  SING  N  N  42  
M4P  C17  H12  SING  N  N  43  
M4P  C2   H13  SING  N  N  44  
M4P  C3   H14  SING  N  N  45  
M4P  N5   H15  SING  N  N  46  
#   #
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
M4P  SMILES            ACDLabs               12.01  "OC(COc1ccc(cc1)NC(n3c(nc(Nc2ccc(C#N)cc2)n3)N)=O)=O"  
M4P  InChI             InChI                 1.03   "InChI=1S/C18H15N7O4/c19-9-11-1-3-12(4-2-11)21-17-23-16(20)25(24-17)18(28)22-13-5-7-14(8-6-13)29-10-15(26)27/h1-8H,10H2,(H,22,28)(H,26,27)(H3,20,21,23,24)"  
M4P  InChIKey          InChI                 1.03   TWAPQXNNCFSTFQ-UHFFFAOYSA-N  
M4P  SMILES_CANONICAL  CACTVS                3.385  "Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccc(OCC(O)=O)cc3"  
M4P  SMILES            CACTVS                3.385  "Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccc(OCC(O)=O)cc3"  
M4P  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1C#N)Nc2nc(n(n2)C(=O)Nc3ccc(cc3)OCC(=O)O)N"  
M4P  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1C#N)Nc2nc(n(n2)C(=O)Nc3ccc(cc3)OCC(=O)O)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
M4P  "SYSTEMATIC NAME"  ACDLabs               12.01  "[4-({5-amino-3-[(4-cyanophenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid"  
M4P  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-[4-[[5-azanyl-3-[(4-cyanophenyl)amino]-1,2,4-triazol-1-yl]carbonylamino]phenoxy]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
M4P  "Create component"  2019-03-22  RCSB  
M4P  "Initial release"   2020-03-25  RCSB  
##
