data_M5H # _chem_comp.id M5H _chem_comp.name "3-imidazolidin-2-yl-2~{H}-indazole" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-03 _chem_comp.pdbx_modified_date 2020-02-28 _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 188.229 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M5H _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 6T06 _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 M5H CAA C1 C 0 1 Y N N 0.467 -3.429 6.201 3.547 0.922 -0.159 CAA M5H 1 M5H CAB C2 C 0 1 Y N N 0.539 -2.300 7.029 2.542 1.848 0.128 CAB M5H 2 M5H CAC C3 C 0 1 Y N N 0.343 -3.222 4.830 3.284 -0.402 -0.287 CAC M5H 3 M5H CAD C4 C 0 1 Y N N 0.497 -1.020 6.526 1.250 1.469 0.299 CAD M5H 4 M5H CAE C5 C 0 1 N N N -0.011 3.566 6.132 -3.864 -0.016 -0.072 CAE M5H 5 M5H CAF C6 C 0 1 N N N 0.204 3.999 4.623 -3.234 1.321 -0.518 CAF M5H 6 M5H CAK C7 C 0 1 N N N 0.362 1.874 4.669 -1.634 -0.045 0.594 CAK M5H 7 M5H CAL C8 C 0 1 Y N N 0.264 0.411 4.279 -0.272 -0.613 0.285 CAL M5H 8 M5H CAM C9 C 0 1 Y N N 0.296 -1.908 4.320 1.962 -0.869 -0.128 CAM M5H 9 M5H CAN C10 C 0 1 Y N N 0.379 -0.805 5.146 0.905 0.106 0.186 CAN M5H 10 M5H NAG N1 N 0 1 N N N -0.250 2.297 6.092 -2.695 -0.929 0.049 NAG M5H 11 M5H NAH N2 N 0 1 Y N N 0.181 -0.038 3.088 0.012 -1.903 0.062 NAH M5H 12 M5H NAI N3 N 0 1 N N N -0.254 2.722 3.957 -1.820 1.259 -0.091 NAI M5H 13 M5H NAJ N4 N 0 1 Y N N 0.182 -1.401 3.071 1.382 -2.054 -0.185 NAJ M5H 14 M5H H1 H1 H 0 1 N N N 0.506 -4.426 6.613 4.561 1.271 -0.287 H1 M5H 15 M5H H2 H2 H 0 1 N N N 0.630 -2.439 8.096 2.799 2.894 0.216 H2 M5H 16 M5H H3 H3 H 0 1 N N N 0.283 -4.066 4.158 4.082 -1.095 -0.510 H3 M5H 17 M5H H4 H4 H 0 1 N N N 0.555 -0.177 7.198 0.492 2.206 0.521 H4 M5H 18 M5H H5 H5 H 0 1 N N N 0.894 3.769 6.724 -4.364 0.097 0.890 H5 M5H 19 M5H H6 H6 H 0 1 N N N -0.864 4.105 6.570 -4.562 -0.382 -0.825 H6 M5H 20 M5H H7 H7 H 0 1 N N N 1.257 4.227 4.403 -3.297 1.424 -1.601 H7 M5H 21 M5H H8 H8 H 0 1 N N N -0.423 4.859 4.345 -3.740 2.156 -0.031 H8 M5H 22 M5H H9 H9 H 0 1 N N N 1.433 2.121 4.716 -1.758 0.073 1.671 H9 M5H 23 M5H H10 H10 H 0 1 N N N -1.232 2.113 6.132 -2.431 -1.298 -0.853 H10 M5H 24 M5H H12 H12 H 0 1 N N N 0.123 0.536 2.271 -0.634 -2.625 0.074 H12 M5H 25 M5H H13 H13 H 0 1 N N N -1.246 2.607 4.016 -1.200 1.343 -0.883 H13 M5H 26 # # 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 M5H NAJ NAH SING Y N 1 M5H NAJ CAM DOUB Y N 2 M5H NAH CAL SING Y N 3 M5H NAI CAF SING N N 4 M5H NAI CAK SING N N 5 M5H CAL CAK SING N N 6 M5H CAL CAN DOUB Y N 7 M5H CAM CAC SING Y N 8 M5H CAM CAN SING Y N 9 M5H CAF CAE SING N N 10 M5H CAK NAG SING N N 11 M5H CAC CAA DOUB Y N 12 M5H CAN CAD SING Y N 13 M5H NAG CAE SING N N 14 M5H CAA CAB SING Y N 15 M5H CAD CAB DOUB Y N 16 M5H CAA H1 SING N N 17 M5H CAB H2 SING N N 18 M5H CAC H3 SING N N 19 M5H CAD H4 SING N N 20 M5H CAE H5 SING N N 21 M5H CAE H6 SING N N 22 M5H CAF H7 SING N N 23 M5H CAF H8 SING N N 24 M5H CAK H9 SING N N 25 M5H NAG H10 SING N N 26 M5H NAH H12 SING N N 27 M5H NAI H13 SING N N 28 # # 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 M5H InChI InChI 1.03 "InChI=1S/C10H12N4/c1-2-4-8-7(3-1)9(14-13-8)10-11-5-6-12-10/h1-4,10-12H,5-6H2,(H,13,14)" M5H InChIKey InChI 1.03 UPWGIYRWPULZDG-UHFFFAOYSA-N M5H SMILES_CANONICAL CACTVS 3.385 "C1CNC(N1)c2[nH]nc3ccccc23" M5H SMILES CACTVS 3.385 "C1CNC(N1)c2[nH]nc3ccccc23" M5H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c([nH]n2)C3NCCN3" M5H SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c([nH]n2)C3NCCN3" # _pdbx_chem_comp_identifier.comp_id M5H _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 "3-imidazolidin-2-yl-2~{H}-indazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M5H "Create component" 2019-10-03 PDBE M5H "Initial release" 2020-03-04 RCSB ##