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 
# 
