data_5MK
# 
_chem_comp.id                                    5MK 
_chem_comp.name                                  2-azanyl-5-chloranyl-benzamide 
_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                     2015-10-22 
_chem_comp.pdbx_modified_date                    2016-04-01 
_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                     5MK 
_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        5EDT 
_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 
5MK NAB N1  N  0 1 N N N -16.459 12.946 3.328 2.177  -1.849 0.023  NAB  5MK 1  
5MK CAI C1  C  0 1 Y N N -15.869 14.144 3.552 0.921  -1.257 0.014  CAI  5MK 2  
5MK CAE C2  C  0 1 Y N N -14.496 14.302 3.268 -0.223 -2.045 0.026  CAE  5MK 3  
5MK CAF C3  C  0 1 Y N N -13.898 15.559 3.482 -1.470 -1.454 0.017  CAF  5MK 4  
5MK CAJ C4  C  0 1 Y N N -14.664 16.618 3.965 -1.592 -0.073 -0.005 CAJ  5MK 5  
5MK CLA CL1 CL 0 0 N N N -14.004 18.172 4.337 -3.168 0.655  -0.017 CLAD 5MK 6  
5MK CAG C5  C  0 1 Y N N -16.025 16.447 4.251 -0.468 0.725  -0.017 CAG  5MK 7  
5MK CAK C6  C  0 1 Y N N -16.683 15.224 4.039 0.801  0.141  -0.002 CAK  5MK 8  
5MK CAH C7  C  0 1 N N N -18.079 15.133 4.347 2.007  0.989  -0.009 CAH  5MK 9  
5MK OAC O1  O  0 1 N N N -18.615 14.035 4.441 3.108  0.480  -0.104 OAC  5MK 10 
5MK NAA N2  N  0 1 N N N -18.761 16.243 4.666 1.891  2.328  0.091  NAA  5MK 11 
5MK H1  H1  H  0 1 N N N -17.426 12.998 3.578 2.973  -1.301 -0.063 H1   5MK 12 
5MK H2  H2  H  0 1 N N N -16.377 12.710 2.360 2.259  -2.811 0.120  H2   5MK 13 
5MK H3  H3  H  0 1 N N N -13.914 13.473 2.893 -0.137 -3.121 0.043  H3   5MK 14 
5MK H4  H4  H  0 1 N N N -12.848 15.702 3.272 -2.356 -2.071 0.026  H4   5MK 15 
5MK H5  H5  H  0 1 N N N -16.585 17.281 4.647 -0.569 1.801  -0.033 H5   5MK 16 
5MK H6  H6  H  0 1 N N N -19.708 16.175 4.981 1.013  2.734  0.168  H6   5MK 17 
5MK H7  H7  H  0 1 N N N -18.323 17.139 4.589 2.684  2.886  0.087  H7   5MK 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 
5MK CAE CAF DOUB Y N 1  
5MK CAE CAI SING Y N 2  
5MK NAB CAI SING N N 3  
5MK CAF CAJ SING Y N 4  
5MK CAI CAK DOUB Y N 5  
5MK CAJ CAG DOUB Y N 6  
5MK CAJ CLA SING N N 7  
5MK CAK CAG SING Y N 8  
5MK CAK CAH SING N N 9  
5MK CAH OAC DOUB N N 10 
5MK CAH NAA SING N N 11 
5MK NAB H1  SING N N 12 
5MK NAB H2  SING N N 13 
5MK CAE H3  SING N N 14 
5MK CAF H4  SING N N 15 
5MK CAG H5  SING N N 16 
5MK NAA H6  SING N N 17 
5MK NAA 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 
5MK InChI            InChI                1.03  "InChI=1S/C7H7ClN2O/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H2,10,11)" 
5MK InChIKey         InChI                1.03  DNRVZOZGQHHDAT-UHFFFAOYSA-N                                          
5MK SMILES_CANONICAL CACTVS               3.385 "NC(=O)c1cc(Cl)ccc1N"                                                
5MK SMILES           CACTVS               3.385 "NC(=O)c1cc(Cl)ccc1N"                                                
5MK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(c(cc1Cl)C(=O)N)N"                                              
5MK SMILES           "OpenEye OEToolkits" 2.0.4 "c1cc(c(cc1Cl)C(=O)N)N"                                              
# 
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 
5MK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 2-azanyl-5-chloranyl-benzamide 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5MK "Create component" 2015-10-22 EBI  
5MK "Initial release"  2016-04-06 RCSB 
#