data_M4E # _chem_comp.id M4E _chem_comp.name "~{N}-methyl-2~{H}-indazole-3-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 N3 O" _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 175.187 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M4E _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 6T0C _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 M4E C10 C1 C 0 1 Y N N 0.846 2.440 7.198 -2.602 -1.698 0.003 C10 M4E 1 M4E C01 C2 C 0 1 N N N 1.345 -4.139 4.350 4.319 -0.310 0.001 C01 M4E 2 M4E C03 C3 C 0 1 N N N 1.488 -1.695 4.917 1.883 -0.303 -0.000 C03 M4E 3 M4E C04 C4 C 0 1 Y N N 1.262 -0.254 4.486 0.591 0.406 0.000 C04 M4E 4 M4E C07 C5 C 0 1 Y N N 0.925 1.983 4.442 -1.629 0.897 0.000 C07 M4E 5 M4E C08 C6 C 0 1 Y N N 1.084 0.917 5.323 -0.747 -0.201 -0.002 C08 M4E 6 M4E C09 C7 C 0 1 Y N N 1.048 1.146 6.713 -1.249 -1.499 -0.000 C09 M4E 7 M4E C11 C8 C 0 1 Y N N 0.688 3.518 6.308 -3.474 -0.617 0.000 C11 M4E 8 M4E C12 C9 C 0 1 Y N N 0.722 3.294 4.929 -3.001 0.666 -0.001 C12 M4E 9 M4E N02 N1 N 0 1 N N N 1.142 -2.754 3.990 3.035 0.396 0.002 N02 M4E 10 M4E N05 N2 N 0 1 Y N N 1.201 0.153 3.249 0.406 1.709 0.001 N05 M4E 11 M4E N06 N3 N 0 1 Y N N 1.006 1.465 3.206 -0.840 2.017 -0.001 N06 M4E 12 M4E O13 O1 O 0 1 N N N 1.953 -1.929 5.978 1.909 -1.519 -0.003 O13 M4E 13 M4E H1 H1 H 0 1 N N N 0.811 2.614 8.263 -2.996 -2.703 0.004 H1 M4E 14 M4E H2 H2 H 0 1 N N N 1.024 -4.785 3.520 5.132 0.416 0.003 H2 M4E 15 M4E H3 H3 H 0 1 N N N 2.412 -4.311 4.557 4.390 -0.937 0.890 H3 M4E 16 M4E H4 H4 H 0 1 N N N 0.755 -4.375 5.248 4.391 -0.933 -0.890 H4 M4E 17 M4E H5 H5 H 0 1 N N N 1.176 0.323 7.401 -0.575 -2.343 -0.001 H5 M4E 18 M4E H6 H6 H 0 1 N N N 0.541 4.517 6.690 -4.539 -0.791 -0.002 H6 M4E 19 M4E H7 H7 H 0 1 N N N 0.594 4.116 4.241 -3.691 1.497 0.000 H7 M4E 20 M4E H8 H8 H 0 1 N N N 0.760 -2.525 3.095 3.014 1.365 0.004 H8 M4E 21 M4E H9 H9 H 0 1 N N N 0.929 1.998 2.363 -1.179 2.926 -0.001 H9 M4E 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 M4E N06 N05 SING Y N 1 M4E N06 C07 SING Y N 2 M4E N05 C04 DOUB Y N 3 M4E N02 C01 SING N N 4 M4E N02 C03 SING N N 5 M4E C07 C12 SING Y N 6 M4E C07 C08 DOUB Y N 7 M4E C04 C03 SING N N 8 M4E C04 C08 SING Y N 9 M4E C03 O13 DOUB N N 10 M4E C12 C11 DOUB Y N 11 M4E C08 C09 SING Y N 12 M4E C11 C10 SING Y N 13 M4E C09 C10 DOUB Y N 14 M4E C10 H1 SING N N 15 M4E C01 H2 SING N N 16 M4E C01 H3 SING N N 17 M4E C01 H4 SING N N 18 M4E C09 H5 SING N N 19 M4E C11 H6 SING N N 20 M4E C12 H7 SING N N 21 M4E N02 H8 SING N N 22 M4E N06 H9 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 M4E InChI InChI 1.03 "InChI=1S/C9H9N3O/c1-10-9(13)8-6-4-2-3-5-7(6)11-12-8/h2-5H,1H3,(H,10,13)(H,11,12)" M4E InChIKey InChI 1.03 WZVBKCJHULLMHK-UHFFFAOYSA-N M4E SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1n[nH]c2ccccc12" M4E SMILES CACTVS 3.385 "CNC(=O)c1n[nH]c2ccccc12" M4E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1c2ccccc2[nH]n1" M4E SMILES "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1c2ccccc2[nH]n1" # _pdbx_chem_comp_identifier.comp_id M4E _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 "~{N}-methyl-1~{H}-indazole-3-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 M4E "Create component" 2019-10-03 EBI M4E "Initial release" 2020-03-04 RCSB ##