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 ##