data_O1H
#

_chem_comp.id                                   O1H
_chem_comp.name                                 "4-[[5-[7-chloranyl-3-(1~{H}-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzenecarbonitrile"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H15 Cl N8"
_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                       450.883
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O1H
_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       6XUE
_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
O1H  N1   N1   N   0  1  Y  N  N  29.672  29.510  -3.675   2.968   0.510  -2.058  N1   O1H   1  
O1H  N3   N2   N   0  1  Y  N  N  26.853  33.009   1.131  -1.718   2.761   1.873  N3   O1H   2  
O1H  C4   C1   C   0  1  Y  N  N  29.727  28.036  -2.050   1.190   0.310  -3.336  C4   O1H   3  
O1H  C5   C2   C   0  1  Y  N  N  30.261  27.519  -3.227   2.294  -0.179  -4.036  C5   O1H   4  
O1H  C6   C3   C   0  1  N  N  N  29.474  30.673  -4.545   3.850   0.809  -0.927  C6   O1H   5  
O1H  C7   C4   C   0  1  Y  N  N  28.167  30.648  -5.305   4.040  -0.433  -0.095  C7   O1H   6  
O1H  C8   C5   C   0  1  Y  N  N  27.337  29.529  -5.303   5.034  -1.337  -0.425  C8   O1H   7  
O1H  C10  C6   C   0  1  Y  N  N  25.748  30.654  -6.721   4.390  -2.716   1.433  C10  O1H   8  
O1H  C13  C7   C   0  1  Y  N  N  27.771  31.762  -6.037   3.223  -0.662   0.998  C13  O1H   9  
O1H  C15  C8   C   0  1  Y  N  N  27.049  31.029   0.060  -1.279   1.385   0.183  C15  O1H  10  
O1H  C17  C9   C   0  1  Y  N  N  24.974  30.038   1.146  -3.463   0.202   0.145  C17  O1H  11  
O1H  C20  C10  C   0  1  Y  N  N  21.947  27.339   2.212  -6.240  -2.658  -1.057  C20  O1H  12  
O1H  C21  C11  C   0  1  Y  N  N  23.125  28.025   1.807  -5.240  -1.675  -0.858  C21  O1H  13  
O1H  C22  C12  C   0  1  Y  N  N  24.479  27.719   1.630  -4.357  -1.010  -1.719  C22  O1H  14  
O1H  N2   N3   N   0  1  N  N  N  23.460  30.682  -7.919   4.714  -4.833   2.850  N2   O1H  15  
O1H  C11  C13  C   0  1  N  N  N  24.477  30.682  -7.401   4.571  -3.896   2.223  C11  O1H  16  
O1H  C9   C14  C   0  1  Y  N  N  26.139  29.524  -5.997   5.214  -2.476   0.332  C9   O1H  17  
O1H  C12  C15  C   0  1  Y  N  N  26.578  31.772  -6.739   3.395  -1.794   1.767  C12  O1H  18  
O1H  N    N4   N   0  1  Y  N  N  30.244  28.396  -4.221   3.355  -0.059  -3.279  N    O1H  19  
O1H  C3   C16  C   0  1  Y  N  N  29.353  29.331  -2.362   1.624   0.728  -2.110  C3   O1H  20  
O1H  C2   C17  C   0  1  Y  N  N  28.757  30.349  -1.472   0.788   1.310  -1.036  C2   O1H  21  
O1H  C1   C18  C   0  1  Y  N  N  29.387  31.577  -1.276   1.298   2.340  -0.235  C1   O1H  22  
O1H  C14  C19  C   0  1  Y  N  N  27.574  30.062  -0.794  -0.501   0.834  -0.826  C14  O1H  23  
O1H  N5   N5   N   0  1  Y  N  N  25.929  31.057   0.852  -2.557   1.148   0.640  N5   O1H  24  
O1H  N4   N6   N   0  1  Y  N  N  25.835  32.273   1.478  -2.771   2.043   1.699  N4   O1H  25  
O1H  C16  C20  C   0  1  Y  N  N  27.639  32.283   0.267  -0.763   2.419   0.985  C16  O1H  26  
O1H  C    C21  C   0  1  Y  N  N  28.839  32.512  -0.415   0.540   2.886   0.757  C    O1H  27  
O1H  CL   CL1  CL  0  0  N  N  N  29.718  33.986  -0.121   1.188   4.162   1.740  CL   O1H  28  
O1H  C23  C22  C   0  1  Y  N  N  25.394  28.710   1.322  -3.486  -0.089  -1.220  C23  O1H  29  
O1H  C19  C23  C   0  1  Y  N  N  22.717  29.360   1.647  -5.221  -1.385   0.520  C19  O1H  30  
O1H  C18  C24  C   0  1  Y  N  N  23.618  30.371   1.303  -4.326  -0.441   1.013  C18  O1H  31  
O1H  N7   N7   N   0  1  Y  N  N  20.922  28.165   2.310  -6.780  -2.941   0.093  N7   O1H  32  
O1H  N6   N8   N   0  1  Y  N  N  21.394  29.397   1.953  -6.181  -2.176   1.100  N6   O1H  33  
O1H  H1   H1   H   0  1  N  N  N  29.626  27.535  -1.099   0.173   0.345  -3.698  H1   O1H  34  
O1H  H2   H2   H   0  1  N  N  N  30.647  26.514  -3.320   2.276  -0.590  -5.035  H2   O1H  35  
O1H  H4   H3   H   0  1  N  N  N  30.298  30.707  -5.273   4.816   1.149  -1.299  H4   O1H  36  
O1H  H3   H4   H   0  1  N  N  N  29.497  31.580  -3.923   3.401   1.591  -0.314  H3   O1H  37  
O1H  H5   H5   H   0  1  N  N  N  27.633  28.650  -4.750   5.671  -1.150  -1.278  H5   O1H  38  
O1H  H8   H6   H   0  1  N  N  N  28.406  32.635  -6.058   2.449   0.048   1.250  H8   O1H  39  
O1H  H12  H7   H   0  1  N  N  N  21.897  26.279   2.413  -6.509  -3.100  -2.005  H12  O1H  40  
O1H  H13  H8   H   0  1  N  N  N  24.814  26.698   1.735  -4.366  -1.228  -2.776  H13  O1H  41  
O1H  H6   H9   H   0  1  N  N  N  25.507  28.648  -5.979   5.985  -3.185   0.068  H6   O1H  42  
O1H  H7   H10  H   0  1  N  N  N  26.291  32.648  -7.301   2.754  -1.974   2.617  H7   O1H  43  
O1H  H    H11  H   0  1  N  N  N  30.306  31.800  -1.798   2.300   2.704  -0.405  H    O1H  44  
O1H  H9   H12  H   0  1  N  N  N  27.076  29.113  -0.927  -0.895   0.040  -1.443  H9   O1H  45  
O1H  H14  H13  H   0  1  N  N  N  26.439  28.460   1.216  -2.807   0.422  -1.887  H14  O1H  46  
O1H  H10  H14  H   0  1  N  N  N  23.279  31.387   1.161  -4.304  -0.213   2.068  H10  O1H  47  
O1H  H11  H15  H   0  1  N  N  N  20.834  30.225   1.921  -6.404  -2.201   2.043  H11  O1H  48  
#   #
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
O1H  N2   C11  TRIP  N  N   1  
O1H  C11  C10  SING  N  N   2  
O1H  C12  C10  DOUB  Y  N   3  
O1H  C12  C13  SING  Y  N   4  
O1H  C10  C9   SING  Y  N   5  
O1H  C13  C7   DOUB  Y  N   6  
O1H  C9   C8   DOUB  Y  N   7  
O1H  C7   C8   SING  Y  N   8  
O1H  C7   C6   SING  N  N   9  
O1H  C6   N1   SING  N  N  10  
O1H  N    N1   SING  Y  N  11  
O1H  N    C5   DOUB  Y  N  12  
O1H  N1   C3   SING  Y  N  13  
O1H  C5   C4   SING  Y  N  14  
O1H  C3   C4   DOUB  Y  N  15  
O1H  C3   C2   SING  N  N  16  
O1H  C2   C1   DOUB  Y  N  17  
O1H  C2   C14  SING  Y  N  18  
O1H  C1   C    SING  Y  N  19  
O1H  C14  C15  DOUB  Y  N  20  
O1H  C    CL   SING  N  N  21  
O1H  C    C16  DOUB  Y  N  22  
O1H  C15  C16  SING  Y  N  23  
O1H  C15  N5   SING  Y  N  24  
O1H  C16  N3   SING  Y  N  25  
O1H  N5   C17  SING  N  N  26  
O1H  N5   N4   SING  Y  N  27  
O1H  N3   N4   DOUB  Y  N  28  
O1H  C17  C18  DOUB  Y  N  29  
O1H  C17  C23  SING  Y  N  30  
O1H  C18  C19  SING  Y  N  31  
O1H  C23  C22  DOUB  Y  N  32  
O1H  C22  C21  SING  Y  N  33  
O1H  C19  C21  DOUB  Y  N  34  
O1H  C19  N6   SING  Y  N  35  
O1H  C21  C20  SING  Y  N  36  
O1H  N6   N7   SING  Y  N  37  
O1H  C20  N7   DOUB  Y  N  38  
O1H  C4   H1   SING  N  N  39  
O1H  C5   H2   SING  N  N  40  
O1H  C6   H4   SING  N  N  41  
O1H  C6   H3   SING  N  N  42  
O1H  C8   H5   SING  N  N  43  
O1H  C13  H8   SING  N  N  44  
O1H  C20  H12  SING  N  N  45  
O1H  C22  H13  SING  N  N  46  
O1H  C9   H6   SING  N  N  47  
O1H  C12  H7   SING  N  N  48  
O1H  C1   H    SING  N  N  49  
O1H  C14  H9   SING  N  N  50  
O1H  C23  H14  SING  N  N  51  
O1H  C18  H10  SING  N  N  52  
O1H  N6   H11  SING  N  N  53  
#   #
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
O1H  InChI             InChI                 1.03   "InChI=1S/C24H15ClN8/c25-20-9-18(22-7-8-28-32(22)14-16-3-1-15(12-26)2-4-16)10-23-24(20)30-31-33(23)19-6-5-17-13-27-29-21(17)11-19/h1-11,13H,14H2,(H,27,29)"  
O1H  InChIKey          InChI                 1.03   WHTYOOSKWPNGMT-UHFFFAOYSA-N  
O1H  SMILES_CANONICAL  CACTVS                3.385  "Clc1cc(cc2n(nnc12)c3ccc4cn[nH]c4c3)c5ccnn5Cc6ccc(cc6)C#N"  
O1H  SMILES            CACTVS                3.385  "Clc1cc(cc2n(nnc12)c3ccc4cn[nH]c4c3)c5ccnn5Cc6ccc(cc6)C#N"  
O1H  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1Cn2c(ccn2)c3cc4c(c(c3)Cl)nnn4c5ccc6cn[nH]c6c5)C#N"  
O1H  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1Cn2c(ccn2)c3cc4c(c(c3)Cl)nnn4c5ccc6cn[nH]c6c5)C#N"  
#
_pdbx_chem_comp_identifier.comp_id          O1H
_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-[[5-[7-chloranyl-3-(1~{H}-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzenecarbonitrile"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
O1H  "Create component"  2020-01-21  PDBE  
O1H  "Initial release"   2020-04-22  RCSB  
##
