data_7MU # _chem_comp.id 7MU _chem_comp.name "4-chloranyl-~{N}-methyl-pyridine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 Cl N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-21 _chem_comp.pdbx_modified_date 2017-04-07 _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 170.596 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7MU _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 5MGL _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 7MU C01 C1 C 0 1 N N N 61.405 37.985 -3.270 4.340 0.296 -0.001 C01 7MU 1 7MU N02 N1 N 0 1 N N N 60.561 39.045 -3.669 3.017 -0.333 -0.001 N02 7MU 2 7MU C03 C2 C 0 1 N N N 61.091 40.092 -4.507 1.907 0.431 -0.000 C03 7MU 3 7MU O04 O1 O 0 1 N N N 62.264 40.053 -4.862 2.003 1.642 -0.000 O04 7MU 4 7MU C05 C3 C 0 1 Y N N 60.172 41.217 -4.927 0.569 -0.206 -0.000 C05 7MU 5 7MU N06 N2 N 0 1 Y N N 58.878 40.940 -5.017 0.470 -1.530 -0.000 N06 7MU 6 7MU C07 C4 C 0 1 Y N N 57.986 41.847 -5.375 -0.697 -2.136 0.000 C07 7MU 7 7MU C08 C5 C 0 1 Y N N 58.405 43.132 -5.667 -1.876 -1.409 -0.000 C08 7MU 8 7MU C09 C6 C 0 1 Y N N 59.774 43.473 -5.584 -1.820 -0.023 -0.000 C09 7MU 9 7MU C10 C7 C 0 1 Y N N 60.688 42.473 -5.200 -0.574 0.589 0.006 C10 7MU 10 7MU CL CL1 CL 0 0 N N N 60.307 45.093 -5.951 -3.274 0.925 -0.001 CL 7MU 11 7MU H1 H1 H 0 1 N N N 60.840 37.283 -2.640 5.109 -0.475 -0.001 H1 7MU 12 7MU H2 H2 H 0 1 N N N 61.779 37.459 -4.161 4.447 0.916 -0.891 H2 7MU 13 7MU H3 H3 H 0 1 N N N 62.254 38.388 -2.699 4.447 0.916 0.889 H3 7MU 14 7MU H4 H4 H 0 1 N N N 59.606 39.069 -3.373 2.940 -1.300 -0.001 H4 7MU 15 7MU H5 H5 H 0 1 N N N 56.940 41.587 -5.439 -0.737 -3.215 0.000 H5 7MU 16 7MU H6 H6 H 0 1 N N N 57.682 43.879 -5.960 -2.830 -1.916 -0.005 H6 7MU 17 7MU H7 H7 H 0 1 N N N 61.746 42.677 -5.122 -0.492 1.666 0.006 H7 7MU 18 # 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 7MU CL C09 SING N N 1 7MU C08 C09 DOUB Y N 2 7MU C08 C07 SING Y N 3 7MU C09 C10 SING Y N 4 7MU C07 N06 DOUB Y N 5 7MU C10 C05 DOUB Y N 6 7MU N06 C05 SING Y N 7 7MU C05 C03 SING N N 8 7MU O04 C03 DOUB N N 9 7MU C03 N02 SING N N 10 7MU N02 C01 SING N N 11 7MU C01 H1 SING N N 12 7MU C01 H2 SING N N 13 7MU C01 H3 SING N N 14 7MU N02 H4 SING N N 15 7MU C07 H5 SING N N 16 7MU C08 H6 SING N N 17 7MU C10 H7 SING N N 18 # 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 7MU InChI InChI 1.03 "InChI=1S/C7H7ClN2O/c1-9-7(11)6-4-5(8)2-3-10-6/h2-4H,1H3,(H,9,11)" 7MU InChIKey InChI 1.03 BGVBBMZMEKXUTR-UHFFFAOYSA-N 7MU SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1cc(Cl)ccn1" 7MU SMILES CACTVS 3.385 "CNC(=O)c1cc(Cl)ccn1" 7MU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNC(=O)c1cc(ccn1)Cl" 7MU SMILES "OpenEye OEToolkits" 2.0.6 "CNC(=O)c1cc(ccn1)Cl" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 7MU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-chloranyl-~{N}-methyl-pyridine-2-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 7MU "Create component" 2016-11-21 EBI 7MU "Initial release" 2017-04-12 RCSB #