data_M2K # _chem_comp.id M2K _chem_comp.name "4,5,6,7-tetrahydro-2~{H}-indazole-3-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-02 _chem_comp.pdbx_modified_date 2020-01-17 _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 166.177 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M2K _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 6SZG _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 M2K C10 C1 C 0 1 N N N -20.787 -15.026 -13.692 -2.638 0.894 0.038 C10 M2K 1 M2K C13 C2 C 0 1 N N N -20.913 -14.274 -12.375 -3.037 -0.516 -0.418 C13 M2K 2 M2K C22 C3 C 0 1 Y N N -22.533 -16.620 -12.713 -0.298 -0.144 0.001 C22 M2K 3 M2K O01 O1 O 0 1 N N N -24.813 -19.513 -13.285 2.181 -1.658 -0.057 O01 M2K 4 M2K C03 C4 C 0 1 N N N -24.426 -18.453 -12.612 2.229 -0.444 -0.027 C03 M2K 5 M2K O04 O2 O 0 1 N N N -24.825 -18.193 -11.486 3.423 0.183 -0.021 O04 M2K 6 M2K C05 C5 C 0 1 Y N N -23.436 -17.572 -13.306 0.987 0.341 0.003 C05 M2K 7 M2K N06 N1 N 0 1 Y N N -23.276 -17.612 -14.638 0.873 1.706 0.038 N06 M2K 8 M2K N07 N2 N 0 1 Y N N -22.267 -16.731 -14.891 -0.372 2.037 0.055 N07 M2K 9 M2K C09 C6 C 0 1 Y N N -21.832 -16.097 -13.788 -1.132 0.981 0.034 C09 M2K 10 M2K C16 C7 C 0 1 N N N -21.096 -15.200 -11.169 -2.270 -1.562 0.394 C16 M2K 11 M2K C19 C8 C 0 1 N N N -22.306 -16.132 -11.286 -0.794 -1.563 -0.027 C19 M2K 12 M2K H1 H1 H 0 1 N N N -19.790 -15.487 -13.752 -3.051 1.633 -0.648 H1 M2K 13 M2K H2 H2 H 0 1 N N N -20.915 -14.320 -14.526 -3.014 1.075 1.045 H2 M2K 14 M2K H3 H3 H 0 1 N N N -20.001 -13.678 -12.224 -4.107 -0.655 -0.268 H3 M2K 15 M2K H4 H4 H 0 1 N N N -21.783 -13.604 -12.437 -2.801 -0.634 -1.475 H4 M2K 16 M2K H5 H5 H 0 1 N N N -25.435 -18.864 -11.203 4.212 -0.376 -0.041 H5 M2K 17 M2K H6 H6 H 0 1 N N N -23.784 -18.165 -15.298 1.617 2.328 0.048 H6 M2K 18 M2K H7 H7 H 0 1 N N N -20.191 -15.817 -11.064 -2.344 -1.323 1.455 H7 M2K 19 M2K H8 H8 H 0 1 N N N -21.222 -14.579 -10.270 -2.699 -2.547 0.213 H8 M2K 20 M2K H9 H9 H 0 1 N N N -23.203 -15.589 -10.952 -0.699 -1.966 -1.035 H9 M2K 21 M2K H10 H10 H 0 1 N N N -22.143 -17.005 -10.637 -0.213 -2.170 0.668 H10 M2K 22 # # 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 M2K N07 N06 SING Y N 1 M2K N07 C09 DOUB Y N 2 M2K N06 C05 SING Y N 3 M2K C09 C10 SING N N 4 M2K C09 C22 SING Y N 5 M2K C10 C13 SING N N 6 M2K C05 C22 DOUB Y N 7 M2K C05 C03 SING N N 8 M2K O01 C03 DOUB N N 9 M2K C22 C19 SING N N 10 M2K C03 O04 SING N N 11 M2K C13 C16 SING N N 12 M2K C19 C16 SING N N 13 M2K C10 H1 SING N N 14 M2K C10 H2 SING N N 15 M2K C13 H3 SING N N 16 M2K C13 H4 SING N N 17 M2K O04 H5 SING N N 18 M2K N06 H6 SING N N 19 M2K C16 H7 SING N N 20 M2K C16 H8 SING N N 21 M2K C19 H9 SING N N 22 M2K C19 H10 SING N N 23 # # 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 M2K InChI InChI 1.03 "InChI=1S/C8H10N2O2/c11-8(12)7-5-3-1-2-4-6(5)9-10-7/h1-4H2,(H,9,10)(H,11,12)" M2K InChIKey InChI 1.03 LWXNHFZBFJMHGU-UHFFFAOYSA-N M2K SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1[nH]nc2CCCCc12" M2K SMILES CACTVS 3.385 "OC(=O)c1[nH]nc2CCCCc12" M2K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CCc2c(c([nH]n2)C(=O)O)C1" M2K SMILES "OpenEye OEToolkits" 2.0.7 "C1CCc2c(c([nH]n2)C(=O)O)C1" # _pdbx_chem_comp_identifier.comp_id M2K _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 "4,5,6,7-tetrahydro-2~{H}-indazole-3-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M2K "Create component" 2019-10-02 PDBE M2K "Initial release" 2020-01-22 RCSB ##