data_MY7
#

_chem_comp.id                                   MY7
_chem_comp.name                                 "2-(3-methyl-5-oxidanylidene-4-phenyl-4~{H}-pyrazol-1-yl)-3~{H}-benzimidazole-5-carboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H14 N4 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-04-03
_chem_comp.pdbx_modified_date                   2019-04-05
_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                       334.329
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    MY7
_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       6G5X
_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
MY7  C1   C1   C  0  1  Y  N  N  43.183  40.236  26.008  -3.821   0.497   1.230  C1   MY7   1  
MY7  C11  C2   C  0  1  N  N  N  42.132  38.496  23.858  -2.778  -1.866  -0.353  C11  MY7   2  
MY7  C12  C3   C  0  1  N  N  N  43.103  37.555  24.581  -3.684  -3.031  -0.045  C12  MY7   3  
MY7  C14  C4   C  0  1  Y  N  N  40.069  38.944  21.137   0.389  -0.289  -0.422  C14  MY7   4  
MY7  C16  C5   C  0  1  Y  N  N  38.975  39.456  19.357   2.548  -0.437   0.032  C16  MY7   5  
MY7  C17  C6   C  0  1  Y  N  N  39.554  38.256  19.159   2.259   0.817  -0.539  C17  MY7   6  
MY7  C19  C7   C  0  1  Y  N  N  39.376  37.592  18.021   3.290   1.745  -0.732  C19  MY7   7  
MY7  C2   C8   C  0  1  Y  N  N  43.573  41.022  27.106  -4.724   1.146   2.050  C2   MY7   8  
MY7  C20  C9   C  0  1  Y  N  N  38.616  38.160  17.008   4.566   1.434  -0.369  C20  MY7   9  
MY7  C21  C10  C  0  1  Y  N  N  37.963  39.379  17.218   4.860   0.187   0.200  C21  MY7  10  
MY7  C22  C11  C  0  1  Y  N  N  38.196  40.026  18.432   3.843  -0.749   0.396  C22  MY7  11  
MY7  C23  C12  C  0  1  N  N  N  37.177  39.970  16.216   6.244  -0.137   0.587  C23  MY7  12  
MY7  C3   C13  C  0  1  Y  N  N  42.679  41.961  27.641  -5.985   1.461   1.578  C3   MY7  13  
MY7  C4   C14  C  0  1  Y  N  N  41.449  42.120  27.023  -6.342   1.125   0.285  C4   MY7  14  
MY7  C5   C15  C  0  1  Y  N  N  41.106  41.401  25.876  -5.439   0.476  -0.535  C5   MY7  15  
MY7  C6   C16  C  0  1  Y  N  N  41.971  40.446  25.327  -4.176   0.167  -0.065  C6   MY7  16  
MY7  C7   C17  C  0  1  N  N  R  41.586  39.653  24.267  -3.192  -0.541  -0.959  C7   MY7  17  
MY7  C8   C18  C  0  1  N  N  N  40.771  40.035  23.249  -1.891   0.234  -1.041  C8   MY7  18  
MY7  N10  N1   N  0  1  N  N  N  41.553  38.086  22.747  -1.520  -1.809  -0.147  N10  MY7  19  
MY7  N15  N2   N  0  1  Y  N  N  39.331  39.901  20.576   1.343  -1.118   0.092  N15  MY7  20  
MY7  N18  N3   N  0  1  Y  N  N  40.257  37.951  20.251   0.934   0.843  -0.793  N18  MY7  21  
MY7  N9   N4   N  0  1  N  N  N  40.701  39.029  22.325  -0.955  -0.600  -0.539  N9   MY7  22  
MY7  O13  O1   O  0  1  N  N  N  40.044  41.173  23.134  -1.727   1.358  -1.464  O13  MY7  23  
MY7  O24  O2   O  0  1  N  N  N  36.475  41.010  16.444   7.227   0.766   0.395  O24  MY7  24  
MY7  O25  O3   O  0  1  N  N  N  37.257  39.534  15.049   6.500  -1.217   1.081  O25  MY7  25  
MY7  H1   H1   H  0  1  N  N  N  43.837  39.443  25.676  -2.836   0.251   1.598  H1   MY7  26  
MY7  H2   H2   H  0  1  N  N  N  43.179  36.608  24.026  -3.735  -3.690  -0.912  H2   MY7  27  
MY7  H3   H3   H  0  1  N  N  N  44.095  38.026  24.639  -3.289  -3.583   0.808  H3   MY7  28  
MY7  H4   H4   H  0  1  N  N  N  42.732  37.355  25.597  -4.682  -2.663   0.191  H4   MY7  29  
MY7  H5   H5   H  0  1  N  N  N  39.820  36.617  17.886   3.074   2.709  -1.169  H5   MY7  30  
MY7  H6   H6   H  0  1  N  N  N  44.557  40.903  27.536  -4.445   1.408   3.060  H6   MY7  31  
MY7  H7   H7   H  0  1  N  N  N  38.529  37.659  16.055   5.356   2.155  -0.519  H7   MY7  32  
MY7  H8   H8   H  0  1  N  N  N  37.746  40.989  18.625   4.068  -1.711   0.835  H8   MY7  33  
MY7  H9   H9   H  0  1  N  N  N  42.942  42.544  28.511  -6.690   1.968   2.219  H9   MY7  34  
MY7  H10  H10  H  0  1  N  N  N  40.737  42.818  27.439  -7.327   1.370  -0.083  H10  MY7  35  
MY7  H11  H11  H  0  1  N  N  N  40.153  41.585  25.402  -5.719   0.213  -1.545  H11  MY7  36  
MY7  H12  H12  H  0  1  N  N  N  40.779  39.162  24.830  -3.615  -0.690  -1.953  H12  MY7  37  
MY7  H13  H13  H  0  1  N  N  N  39.088  40.782  20.983   1.204  -2.015   0.434  H13  MY7  38  
MY7  H15  H15  H  0  1  N  N  N  36.091  41.318  15.631   8.118   0.508   0.666  H15  MY7  39  
#   #
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
MY7  O25  C23  DOUB  N  N   1  
MY7  C23  O24  SING  N  N   2  
MY7  C23  C21  SING  N  N   3  
MY7  C20  C21  DOUB  Y  N   4  
MY7  C20  C19  SING  Y  N   5  
MY7  C21  C22  SING  Y  N   6  
MY7  C19  C17  DOUB  Y  N   7  
MY7  C22  C16  DOUB  Y  N   8  
MY7  C17  C16  SING  Y  N   9  
MY7  C17  N18  SING  Y  N  10  
MY7  C16  N15  SING  Y  N  11  
MY7  N18  C14  DOUB  Y  N  12  
MY7  N15  C14  SING  Y  N  13  
MY7  C14  N9   SING  N  N  14  
MY7  N9   N10  SING  N  N  15  
MY7  N9   C8   SING  N  N  16  
MY7  N10  C11  DOUB  N  N  17  
MY7  O13  C8   DOUB  N  N  18  
MY7  C8   C7   SING  N  N  19  
MY7  C11  C7   SING  N  N  20  
MY7  C11  C12  SING  N  N  21  
MY7  C7   C6   SING  N  N  22  
MY7  C6   C5   DOUB  Y  N  23  
MY7  C6   C1   SING  Y  N  24  
MY7  C5   C4   SING  Y  N  25  
MY7  C1   C2   DOUB  Y  N  26  
MY7  C4   C3   DOUB  Y  N  27  
MY7  C2   C3   SING  Y  N  28  
MY7  C1   H1   SING  N  N  29  
MY7  C12  H2   SING  N  N  30  
MY7  C12  H3   SING  N  N  31  
MY7  C12  H4   SING  N  N  32  
MY7  C19  H5   SING  N  N  33  
MY7  C2   H6   SING  N  N  34  
MY7  C20  H7   SING  N  N  35  
MY7  C22  H8   SING  N  N  36  
MY7  C3   H9   SING  N  N  37  
MY7  C4   H10  SING  N  N  38  
MY7  C5   H11  SING  N  N  39  
MY7  C7   H12  SING  N  N  40  
MY7  N15  H13  SING  N  N  41  
MY7  O24  H15  SING  N  N  42  
#   #
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
MY7  InChI             InChI                 1.03   "InChI=1S/C18H14N4O3/c1-10-15(11-5-3-2-4-6-11)16(23)22(21-10)18-19-13-8-7-12(17(24)25)9-14(13)20-18/h2-9,15H,1H3,(H,19,20)(H,24,25)/t15-/m0/s1"  
MY7  InChIKey          InChI                 1.03   IRYCJDGHIUCPHS-HNNXBMFYSA-N  
MY7  SMILES_CANONICAL  CACTVS                3.385  "CC1=NN(C(=O)[C@@H]1c2ccccc2)c3[nH]c4cc(ccc4n3)C(O)=O"  
MY7  SMILES            CACTVS                3.385  "CC1=NN(C(=O)[CH]1c2ccccc2)c3[nH]c4cc(ccc4n3)C(O)=O"  
MY7  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC1=NN(C(=O)C1c2ccccc2)c3[nH]c4cc(ccc4n3)C(=O)O"  
MY7  SMILES            "OpenEye OEToolkits"  2.0.6  "CC1=NN(C(=O)C1c2ccccc2)c3[nH]c4cc(ccc4n3)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          MY7
_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-(3-methyl-5-oxidanylidene-4-phenyl-4~{H}-pyrazol-1-yl)-3~{H}-benzimidazole-5-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
MY7  "Create component"  2018-04-03  EBI   
MY7  "Initial release"   2019-04-10  RCSB  
##
