data_O1Q
#

_chem_comp.id                                   O1Q
_chem_comp.name                                 "4-chloranyl-1-(1~{H}-indazol-6-yl)-6-[2-(3-methylphenyl)pyrazol-3-yl]benzotriazole"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H16 Cl N7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-01-21
_chem_comp.pdbx_modified_date                   2020-04-17
_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                       425.873
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O1Q
_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       6XUG
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
O1Q  N1   N1   N   0  1  Y  N  N  26.756  32.649   1.205  -1.091  -3.064   0.433  N1   O1Q   1  
O1Q  N3   N2   N   0  1  Y  N  N  25.706  30.777   0.833  -2.331  -1.256   0.298  N3   O1Q   2  
O1Q  C4   C1   C   0  1  Y  N  N  29.047  31.026  -4.898   3.440   0.196  -1.408  C4   O1Q   3  
O1Q  C5   C2   C   0  1  Y  N  N  28.400  29.840  -4.552   3.844   1.127  -0.459  C5   O1Q   4  
O1Q  C6   C3   C   0  1  Y  N  N  29.135  28.934  -2.306   1.652   1.797   0.453  C6   O1Q   5  
O1Q  C7   C4   C   0  1  Y  N  N  28.543  29.956  -1.432   0.986   0.477   0.453  C7   O1Q   6  
O1Q  C8   C5   C   0  1  Y  N  N  27.337  29.712  -0.779  -0.400   0.400   0.368  C8   O1Q   7  
O1Q  C10  C6   C   0  1  Y  N  N  27.495  31.916   0.312  -0.245  -2.015   0.453  C10  O1Q   8  
O1Q  C13  C7   C   0  1  Y  N  N  22.503  29.133   1.660  -5.674  -0.042  -0.640  C13  O1Q   9  
O1Q  C15  C8   C   0  1  Y  N  N  22.894  27.791   1.805  -5.695   1.199   0.024  C15  O1Q  10  
O1Q  C17  C9   C   0  1  Y  N  N  25.168  28.453   1.354  -3.493   0.789   0.866  C17  O1Q  11  
O1Q  C20  C10  C   0  1  Y  N  N  29.981  27.893  -1.965   1.107   2.980   0.869  C20  O1Q  12  
O1Q  C21  C11  C   0  1  Y  N  N  30.341  27.303  -3.176   2.070   3.976   0.702  C21  O1Q  13  
O1Q  C22  C12  C   0  1  Y  N  N  27.144  29.540  -5.087   5.158   1.130  -0.010  C22  O1Q  14  
O1Q  CL   CL1  CL  0  0  N  N  N  29.556  33.611  -0.154   2.118  -3.355   0.644  CL   O1Q  15  
O1Q  C18  C13  C   0  1  Y  N  N  28.681  32.125  -0.391   1.152  -1.916   0.539  C18  O1Q  16  
O1Q  N2   N3   N   0  1  Y  N  N  25.669  31.981   1.483  -2.308  -2.658   0.343  N2   O1Q  17  
O1Q  C11  C14  C   0  1  Y  N  N  24.753  29.778   1.159  -3.464  -0.439   0.201  C11  O1Q  18  
O1Q  C16  C15  C   0  1  Y  N  N  24.246  27.471   1.657  -4.584   1.599   0.779  C16  O1Q  19  
O1Q  C14  C16  C   0  1  Y  N  N  21.692  27.101   2.122  -6.948   1.795  -0.258  C14  O1Q  20  
O1Q  N5   N4   N   0  1  Y  N  N  20.668  27.931   2.192  -7.628   0.993  -1.023  N5   O1Q  21  
O1Q  N4   N5   N   0  1  Y  N  N  21.172  29.176   1.930  -6.879  -0.160  -1.287  N4   O1Q  22  
O1Q  C12  C17  C   0  1  Y  N  N  23.408  30.130   1.315  -4.550  -0.856  -0.545  C12  O1Q  23  
O1Q  C9   C18  C   0  1  Y  N  N  26.840  30.700   0.069  -1.018  -0.842   0.368  C9   O1Q  24  
O1Q  C19  C19  C   0  1  Y  N  N  29.203  31.173  -1.251   1.752  -0.693   0.538  C19  O1Q  25  
O1Q  N6   N6   N   0  1  Y  N  N  29.767  27.885  -4.222   3.154   3.433   0.208  N6   O1Q  26  
O1Q  N    N7   N   0  1  Y  N  N  29.032  28.914  -3.673   2.928   2.060   0.043  N    O1Q  27  
O1Q  C3   C20  C   0  1  Y  N  N  28.423  31.908  -5.762   4.343  -0.726  -1.897  C3   O1Q  28  
O1Q  C2   C21  C   0  1  Y  N  N  27.170  31.604  -6.283   5.650  -0.723  -1.444  C2   O1Q  29  
O1Q  C1   C22  C   0  1  Y  N  N  26.525  30.411  -5.972   6.059   0.209  -0.508  C1   O1Q  30  
O1Q  C    C23  C   0  1  N  N  N  25.195  30.058  -6.603   7.484   0.208  -0.018  C    O1Q  31  
O1Q  H5   H1   H   0  1  N  N  N  30.023  31.253  -4.496   2.418   0.191  -1.758  H5   O1Q  32  
O1Q  H6   H2   H   0  1  N  N  N  26.803  28.785  -0.926  -0.992   1.301   0.303  H6   O1Q  33  
O1Q  H11  H3   H   0  1  N  N  N  26.214  28.199   1.267  -2.639   1.101   1.449  H11  O1Q  34  
O1Q  H13  H4   H   0  1  N  N  N  30.295  27.601  -0.974   0.109   3.119   1.257  H13  O1Q  35  
O1Q  H14  H5   H   0  1  N  N  N  31.015  26.463  -3.255   1.942   5.022   0.941  H14  O1Q  36  
O1Q  H15  H6   H   0  1  N  N  N  26.650  28.621  -4.809   5.476   1.853   0.727  H15  O1Q  37  
O1Q  H10  H7   H   0  1  N  N  N  24.572  26.449   1.780  -4.593   2.550   1.291  H10  O1Q  38  
O1Q  H9   H8   H   0  1  N  N  N  21.625  26.035   2.285  -7.283   2.757   0.103  H9   O1Q  39  
O1Q  H8   H9   H   0  1  N  N  N  20.627  30.015   1.936  -7.161  -0.911  -1.831  H8   O1Q  40  
O1Q  H7   H10  H   0  1  N  N  N  23.082  31.149   1.171  -4.523  -1.806  -1.058  H7   O1Q  41  
O1Q  H12  H11  H   0  1  N  N  N  30.122  31.372  -1.782   2.828  -0.624   0.604  H12  O1Q  42  
O1Q  H4   H12  H   0  1  N  N  N  28.909  32.834  -6.032   4.030  -1.450  -2.635  H4   O1Q  43  
O1Q  H3   H13  H   0  1  N  N  N  26.687  32.309  -6.943   6.356  -1.443  -1.832  H3   O1Q  44  
O1Q  H2   H14  H   0  1  N  N  N  25.368  29.511  -7.542   8.087   0.854  -0.655  H2   O1Q  45  
O1Q  H    H15  H   0  1  N  N  N  24.617  29.427  -5.912   7.515   0.578   1.008  H    O1Q  46  
O1Q  H1   H16  H   0  1  N  N  N  24.633  30.980  -6.814   7.879  -0.807  -0.050  H1   O1Q  47  
#   #
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
O1Q  C    C1   SING  N  N   1  
O1Q  C2   C1   DOUB  Y  N   2  
O1Q  C2   C3   SING  Y  N   3  
O1Q  C1   C22  SING  Y  N   4  
O1Q  C3   C4   DOUB  Y  N   5  
O1Q  C22  C5   DOUB  Y  N   6  
O1Q  C4   C5   SING  Y  N   7  
O1Q  C5   N    SING  N  N   8  
O1Q  N6   N    SING  Y  N   9  
O1Q  N6   C21  DOUB  Y  N  10  
O1Q  N    C6   SING  Y  N  11  
O1Q  C21  C20  SING  Y  N  12  
O1Q  C6   C20  DOUB  Y  N  13  
O1Q  C6   C7   SING  N  N  14  
O1Q  C7   C19  DOUB  Y  N  15  
O1Q  C7   C8   SING  Y  N  16  
O1Q  C19  C18  SING  Y  N  17  
O1Q  C8   C9   DOUB  Y  N  18  
O1Q  C18  CL   SING  N  N  19  
O1Q  C18  C10  DOUB  Y  N  20  
O1Q  C9   C10  SING  Y  N  21  
O1Q  C9   N3   SING  Y  N  22  
O1Q  C10  N1   SING  Y  N  23  
O1Q  N3   C11  SING  N  N  24  
O1Q  N3   N2   SING  Y  N  25  
O1Q  C11  C12  DOUB  Y  N  26  
O1Q  C11  C17  SING  Y  N  27  
O1Q  N1   N2   DOUB  Y  N  28  
O1Q  C12  C13  SING  Y  N  29  
O1Q  C17  C16  DOUB  Y  N  30  
O1Q  C16  C15  SING  Y  N  31  
O1Q  C13  C15  DOUB  Y  N  32  
O1Q  C13  N4   SING  Y  N  33  
O1Q  C15  C14  SING  Y  N  34  
O1Q  N4   N5   SING  Y  N  35  
O1Q  C14  N5   DOUB  Y  N  36  
O1Q  C4   H5   SING  N  N  37  
O1Q  C8   H6   SING  N  N  38  
O1Q  C17  H11  SING  N  N  39  
O1Q  C20  H13  SING  N  N  40  
O1Q  C21  H14  SING  N  N  41  
O1Q  C22  H15  SING  N  N  42  
O1Q  C16  H10  SING  N  N  43  
O1Q  C14  H9   SING  N  N  44  
O1Q  N4   H8   SING  N  N  45  
O1Q  C12  H7   SING  N  N  46  
O1Q  C19  H12  SING  N  N  47  
O1Q  C3   H4   SING  N  N  48  
O1Q  C2   H3   SING  N  N  49  
O1Q  C    H2   SING  N  N  50  
O1Q  C    H    SING  N  N  51  
O1Q  C    H1   SING  N  N  52  
#   #
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
O1Q  InChI             InChI                 1.03   "InChI=1S/C23H16ClN7/c1-14-3-2-4-17(9-14)30-21(7-8-26-30)16-10-19(24)23-22(11-16)31(29-28-23)18-6-5-15-13-25-27-20(15)12-18/h2-13H,1H3,(H,25,27)"  
O1Q  InChIKey          InChI                 1.03   CSVTXOXVXICQEG-UHFFFAOYSA-N  
O1Q  SMILES_CANONICAL  CACTVS                3.385  "Cc1cccc(c1)n2nccc2c3cc(Cl)c4nnn(c5ccc6cn[nH]c6c5)c4c3"  
O1Q  SMILES            CACTVS                3.385  "Cc1cccc(c1)n2nccc2c3cc(Cl)c4nnn(c5ccc6cn[nH]c6c5)c4c3"  
O1Q  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cccc(c1)n2c(ccn2)c3cc4c(c(c3)Cl)nnn4c5ccc6cn[nH]c6c5"  
O1Q  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cccc(c1)n2c(ccn2)c3cc4c(c(c3)Cl)nnn4c5ccc6cn[nH]c6c5"  
#
_pdbx_chem_comp_identifier.comp_id          O1Q
_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       "4-chloranyl-1-(1~{H}-indazol-6-yl)-6-[2-(3-methylphenyl)pyrazol-3-yl]benzotriazole"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
O1Q  "Create component"  2020-01-21  PDBE  
O1Q  "Initial release"   2020-04-22  RCSB  
##
