data_H0N # _chem_comp.id H0N _chem_comp.name "5-[(3,4-dichlorophenyl)methyl]-4-oxidanylidene-1-piperidin-4-yl-~{N}-pyridin-4-yl-pyrazolo[4,3-c]pyridine-7-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H22 Cl2 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-27 _chem_comp.pdbx_modified_date 2019-02-22 _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 497.376 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H0N _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 6I18 _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 H0N CBC C1 C 0 1 Y N N -0.614 1.175 -10.742 -3.799 0.912 0.669 CBC H0N 1 H0N CBB C2 C 0 1 Y N N 0.159 2.209 -10.234 -4.767 1.101 -0.300 CBB H0N 2 H0N CL1 CL1 CL 0 0 N N N 0.625 2.255 -8.543 -4.980 2.665 -1.023 CL1 H0N 3 H0N CBA C3 C 0 1 Y N N 0.579 3.255 -11.016 -5.567 0.041 -0.694 CBA H0N 4 H0N CL2 CL2 CL 0 0 N N N 1.571 4.524 -10.401 -6.783 0.276 -1.910 CL2 H0N 5 H0N CBF C4 C 0 1 Y N N 0.264 3.355 -12.363 -5.396 -1.205 -0.117 CBF H0N 6 H0N CBE C5 C 0 1 Y N N -0.526 2.275 -12.874 -4.428 -1.391 0.851 CBE H0N 7 H0N CBD C6 C 0 1 Y N N -0.921 1.164 -12.098 -3.626 -0.334 1.241 CBD H0N 8 H0N CBG C7 C 0 1 N N N -1.750 -0.057 -12.704 -2.570 -0.539 2.296 CBG H0N 9 H0N NAE N1 N 0 1 N N N -0.682 -1.043 -13.094 -1.313 -0.939 1.659 NAE H0N 10 H0N CAD C8 C 0 1 N N N -0.354 -2.135 -12.212 -0.438 0.022 1.281 CAD H0N 11 H0N CAF C9 C 0 1 N N N 0.027 -0.898 -14.244 -1.066 -2.250 1.474 CAF H0N 12 H0N OAG O1 O 0 1 N N N -0.303 0.063 -15.009 -1.880 -3.081 1.834 OAG H0N 13 H0N CAP C10 C 0 1 Y N N 1.051 -1.738 -14.473 0.181 -2.671 0.840 CAP H0N 14 H0N CAQ C11 C 0 1 Y N N 1.922 -1.760 -15.498 0.745 -3.917 0.503 CAQ H0N 15 H0N NAR N2 N 0 1 Y N N 2.775 -2.807 -15.389 1.905 -3.705 -0.057 NAR H0N 16 H0N NAS N3 N 0 1 Y N N 2.420 -3.407 -14.205 2.151 -2.327 -0.112 NAS H0N 17 H0N CAT C12 C 0 1 N N N 3.176 -4.578 -13.737 3.347 -1.690 -0.671 CAT H0N 18 H0N CAU C13 C 0 1 N N N 4.515 -4.088 -13.333 3.553 -2.163 -2.112 CAU H0N 19 H0N CAV C14 C 0 1 N N N 5.342 -5.307 -12.867 4.835 -1.542 -2.670 CAV H0N 20 H0N NAW N4 N 0 1 N N N 5.552 -6.297 -13.936 5.977 -1.943 -1.837 NAW H0N 21 H0N CAX C15 C 0 1 N N N 4.230 -6.725 -14.419 5.824 -1.459 -0.459 CAX H0N 22 H0N CAY C16 C 0 1 N N N 3.381 -5.549 -14.847 4.570 -2.077 0.165 CAY H0N 23 H0N CAO C17 C 0 1 Y N N 1.352 -2.781 -13.637 1.094 -1.685 0.439 CAO H0N 24 H0N CAC C18 C 0 1 N N N 0.641 -3.024 -12.498 0.751 -0.281 0.681 CAC H0N 25 H0N CAB C19 C 0 1 N N N 0.843 -4.003 -11.457 1.676 0.791 0.278 CAB H0N 26 H0N OAA O2 O 0 1 N N N 1.985 -4.173 -10.967 1.933 0.962 -0.898 OAA H0N 27 H0N NAH N5 N 0 1 N N N -0.329 -4.525 -10.922 2.237 1.583 1.213 NAH H0N 28 H0N CAI C20 C 0 1 Y N N -0.376 -5.345 -9.805 2.984 2.696 0.826 CAI H0N 29 H0N CAJ C21 C 0 1 Y N N 0.530 -5.320 -8.778 3.628 2.730 -0.410 CAJ H0N 30 H0N CAK C22 C 0 1 Y N N 0.445 -6.149 -7.667 4.358 3.849 -0.754 CAK H0N 31 H0N NAL N6 N 0 1 Y N N -0.643 -6.949 -7.523 4.450 4.877 0.069 NAL H0N 32 H0N CAM C23 C 0 1 Y N N -1.614 -7.013 -8.527 3.856 4.882 1.247 CAM H0N 33 H0N CAN C24 C 0 1 Y N N -1.497 -6.179 -9.645 3.102 3.804 1.664 CAN H0N 34 H0N H1 H1 H 0 1 N N N -0.972 0.390 -10.093 -3.174 1.738 0.976 H1 H0N 35 H0N H2 H2 H 0 1 N N N 0.589 4.182 -12.978 -6.020 -2.032 -0.423 H2 H0N 36 H0N H3 H3 H 0 1 N N N -0.836 2.313 -13.908 -4.295 -2.364 1.301 H3 H0N 37 H0N H4 H4 H 0 1 N N N -2.333 0.260 -13.581 -2.419 0.391 2.845 H4 H0N 38 H0N H5 H5 H 0 1 N N N -2.426 -0.487 -11.950 -2.892 -1.319 2.986 H5 H0N 39 H0N H6 H6 H 0 1 N N N -0.913 -2.253 -11.296 -0.687 1.058 1.458 H6 H0N 40 H0N H7 H7 H 0 1 N N N 1.939 -1.039 -16.301 0.295 -4.883 0.678 H7 H0N 41 H0N H8 H8 H 0 1 N N N 2.667 -5.060 -12.890 3.223 -0.607 -0.657 H8 H0N 42 H0N H9 H9 H 0 1 N N N 5.010 -3.604 -14.188 3.636 -3.250 -2.130 H9 H0N 43 H0N H10 H10 H 0 1 N N N 4.416 -3.365 -12.509 2.704 -1.853 -2.722 H10 H0N 44 H0N H11 H11 H 0 1 N N N 4.811 -5.795 -12.036 4.992 -1.889 -3.691 H11 H0N 45 H0N H12 H12 H 0 1 N N N 6.323 -4.953 -12.518 4.746 -0.456 -2.664 H12 H0N 46 H0N H13 H13 H 0 1 N N N 6.054 -7.084 -13.577 6.846 -1.625 -2.237 H13 H0N 47 H0N H15 H15 H 0 1 N N N 3.712 -7.262 -13.611 6.699 -1.744 0.126 H15 H0N 48 H0N H16 H16 H 0 1 N N N 4.366 -7.398 -15.279 5.729 -0.373 -0.464 H16 H0N 49 H0N H17 H17 H 0 1 N N N 3.881 -5.035 -15.681 4.449 -1.705 1.182 H17 H0N 50 H0N H18 H18 H 0 1 N N N 2.401 -5.921 -15.180 4.670 -3.162 0.183 H18 H0N 51 H0N H19 H19 H 0 1 N N N -1.192 -4.295 -11.371 2.122 1.380 2.154 H19 H0N 52 H0N H20 H20 H 0 1 N N N 1.351 -4.621 -8.835 3.557 1.893 -1.088 H20 H0N 53 H0N H21 H21 H 0 1 N N N 1.233 -6.157 -6.928 4.859 3.885 -1.710 H21 H0N 54 H0N H22 H22 H 0 1 N N N -2.445 -7.698 -8.441 3.957 5.742 1.892 H22 H0N 55 H0N H23 H23 H 0 1 N N N -2.276 -6.176 -10.393 2.615 3.816 2.628 H23 H0N 56 # # 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 H0N CAQ NAR DOUB Y N 1 H0N CAQ CAP SING Y N 2 H0N NAR NAS SING Y N 3 H0N OAG CAF DOUB N N 4 H0N CAY CAX SING N N 5 H0N CAY CAT SING N N 6 H0N CAP CAF SING N N 7 H0N CAP CAO DOUB Y N 8 H0N CAX NAW SING N N 9 H0N CAF NAE SING N N 10 H0N NAS CAT SING N N 11 H0N NAS CAO SING Y N 12 H0N NAW CAV SING N N 13 H0N CAT CAU SING N N 14 H0N CAO CAC SING N N 15 H0N CAU CAV SING N N 16 H0N NAE CBG SING N N 17 H0N NAE CAD SING N N 18 H0N CBE CBF DOUB Y N 19 H0N CBE CBD SING Y N 20 H0N CBG CBD SING N N 21 H0N CAC CAD DOUB N N 22 H0N CAC CAB SING N N 23 H0N CBF CBA SING Y N 24 H0N CBD CBC DOUB Y N 25 H0N CAB OAA DOUB N N 26 H0N CAB NAH SING N N 27 H0N CBA CL2 SING N N 28 H0N CBA CBB DOUB Y N 29 H0N NAH CAI SING N N 30 H0N CBC CBB SING Y N 31 H0N CBB CL1 SING N N 32 H0N CAI CAN DOUB Y N 33 H0N CAI CAJ SING Y N 34 H0N CAN CAM SING Y N 35 H0N CAJ CAK DOUB Y N 36 H0N CAM NAL DOUB Y N 37 H0N CAK NAL SING Y N 38 H0N CBC H1 SING N N 39 H0N CBF H2 SING N N 40 H0N CBE H3 SING N N 41 H0N CBG H4 SING N N 42 H0N CBG H5 SING N N 43 H0N CAD H6 SING N N 44 H0N CAQ H7 SING N N 45 H0N CAT H8 SING N N 46 H0N CAU H9 SING N N 47 H0N CAU H10 SING N N 48 H0N CAV H11 SING N N 49 H0N CAV H12 SING N N 50 H0N NAW H13 SING N N 51 H0N CAX H15 SING N N 52 H0N CAX H16 SING N N 53 H0N CAY H17 SING N N 54 H0N CAY H18 SING N N 55 H0N NAH H19 SING N N 56 H0N CAJ H20 SING N N 57 H0N CAK H21 SING N N 58 H0N CAM H22 SING N N 59 H0N CAN H23 SING N N 60 # # 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 H0N InChI InChI 1.03 "InChI=1S/C24H22Cl2N6O2/c25-20-2-1-15(11-21(20)26)13-31-14-19(23(33)30-16-3-7-27-8-4-16)22-18(24(31)34)12-29-32(22)17-5-9-28-10-6-17/h1-4,7-8,11-12,14,17,28H,5-6,9-10,13H2,(H,27,30,33)" H0N InChIKey InChI 1.03 BMOUOZDRMBLNSI-UHFFFAOYSA-N H0N SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(CN2C=C(C(=O)Nc3ccncc3)c4n(ncc4C2=O)C5CCNCC5)cc1Cl" H0N SMILES CACTVS 3.385 "Clc1ccc(CN2C=C(C(=O)Nc3ccncc3)c4n(ncc4C2=O)C5CCNCC5)cc1Cl" H0N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1CN2C=C(c3c(cnn3C4CCNCC4)C2=O)C(=O)Nc5ccncc5)Cl)Cl" H0N SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1CN2C=C(c3c(cnn3C4CCNCC4)C2=O)C(=O)Nc5ccncc5)Cl)Cl" # _pdbx_chem_comp_identifier.comp_id H0N _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 "5-[(3,4-dichlorophenyl)methyl]-4-oxidanylidene-1-piperidin-4-yl-~{N}-pyridin-4-yl-pyrazolo[4,3-c]pyridine-7-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H0N "Create component" 2018-10-27 EBI H0N "Initial release" 2019-02-27 RCSB ##