data_5F4
# 
_chem_comp.id                                    5F4 
_chem_comp.name                                  "4-(2,6-dichlorobenzoyl)-N-methyl-1H-pyrrole-2-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H10 Cl2 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-09-18 
_chem_comp.pdbx_modified_date                    2016-06-10 
_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                        297.137 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5F4 
_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        5DTM 
_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 
5F4 C1  C1  C  0 1 Y N N -24.728 -22.629 10.130 -0.533 0.053  0.306  C1   5F4 1  
5F4 C2  C2  C  0 1 N N N -24.708 -24.112 10.031 0.770  0.036  0.995  C2   5F4 2  
5F4 C3  C3  C  0 1 Y N N -24.759 -21.799 11.352 -1.807 -0.006 0.915  C3   5F4 3  
5F4 C11 C4  C  0 1 N N N -24.709 -19.300 11.782 -4.188 0.000  0.086  C11  5F4 4  
5F4 C12 C5  C  0 1 Y N N -23.841 -25.327 6.497  3.837  1.108  -0.891 C12  5F4 5  
5F4 C14 C6  C  0 1 Y N N -26.211 -25.578 6.802  3.735  -1.291 -0.892 C14  5F4 6  
5F4 C18 C7  C  0 1 Y N N -25.105 -25.619 5.951  4.369  -0.116 -1.257 C18  5F4 7  
5F4 C19 C8  C  0 1 N N N -24.566 -18.183 13.984 -6.450 0.012  -0.820 C19  5F4 8  
5F4 C4  C9  C  0 1 Y N N -24.669 -21.753 9.115  -0.739 0.135  -1.060 C4   5F4 9  
5F4 C5  C10 C  0 1 Y N N -24.839 -24.746 8.656  2.020  -0.017 0.210  C5   5F4 10 
5F4 O6  O1  O  0 1 N N N -24.527 -24.770 11.041 0.815  0.065  2.210  O6   5F4 11 
5F4 C7  C11 C  0 1 Y N N -24.711 -20.519 10.923 -2.730 0.036  -0.087 C7   5F4 12 
5F4 N8  N1  N  0 1 Y N N -24.662 -20.556 9.611  -2.062 0.128  -1.288 N8   5F4 13 
5F4 C9  C12 C  0 1 Y N N -23.728 -24.825 7.818  2.668  1.166  -0.158 C9   5F4 14 
5F4 C10 C13 C  0 1 Y N N -26.080 -25.090 8.125  2.566  -1.250 -0.159 C10  5F4 15 
5F4 CL1 CL1 CL 0 0 N N N -22.176 -24.415 8.511  2.007  2.702  0.306  CL13 5F4 16 
5F4 CL2 CL2 CL 0 0 N N N -27.463 -25.005 9.179  1.776  -2.725 0.303  CL15 5F4 17 
5F4 N16 N2  N  0 1 N N N -24.508 -19.369 13.126 -4.996 0.049  -0.992 N16  5F4 18 
5F4 O17 O2  O  0 1 N N N -24.920 -18.224 11.229 -4.667 -0.074 1.202  O17  5F4 19 
5F4 H1  H1  H  0 1 N N N -24.809 -22.144 12.374 -2.010 -0.071 1.974  H1   5F4 20 
5F4 H2  H2  H  0 1 N N N -22.951 -25.486 5.906  4.340  2.020  -1.176 H2   5F4 21 
5F4 H3  H3  H  0 1 N N N -27.173 -25.921 6.449  4.158  -2.242 -1.178 H3   5F4 22 
5F4 H4  H4  H  0 1 N N N -25.216 -25.867 4.906  5.283  -0.154 -1.831 H4   5F4 23 
5F4 H5  H5  H  0 1 N N N -24.374 -18.475 15.027 -6.734 -0.914 -0.319 H5   5F4 24 
5F4 H6  H6  H  0 1 N N N -23.804 -17.458 13.660 -6.766 0.863  -0.215 H6   5F4 25 
5F4 H7  H7  H  0 1 N N N -25.563 -17.725 13.909 -6.933 0.061  -1.796 H7   5F4 26 
5F4 H8  H8  H  0 1 N N N -24.633 -22.003 8.065  0.032  0.199  -1.813 H8   5F4 27 
5F4 H9  H9  H  0 1 N N N -24.623 -19.733 9.045  -2.482 0.177  -2.162 H9   5F4 28 
5F4 H10 H10 H  0 1 N N N -24.314 -20.258 13.541 -4.614 0.108  -1.882 H10  5F4 29 
# 
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 
5F4 C18 C12 DOUB Y N 1  
5F4 C18 C14 SING Y N 2  
5F4 C12 C9  SING Y N 3  
5F4 C14 C10 DOUB Y N 4  
5F4 C9  CL1 SING N N 5  
5F4 C9  C5  DOUB Y N 6  
5F4 C10 C5  SING Y N 7  
5F4 C10 CL2 SING N N 8  
5F4 C5  C2  SING N N 9  
5F4 C4  N8  SING Y N 10 
5F4 C4  C1  DOUB Y N 11 
5F4 N8  C7  SING Y N 12 
5F4 C2  C1  SING N N 13 
5F4 C2  O6  DOUB N N 14 
5F4 C1  C3  SING Y N 15 
5F4 C7  C3  DOUB Y N 16 
5F4 C7  C11 SING N N 17 
5F4 O17 C11 DOUB N N 18 
5F4 C11 N16 SING N N 19 
5F4 N16 C19 SING N N 20 
5F4 C3  H1  SING N N 21 
5F4 C12 H2  SING N N 22 
5F4 C14 H3  SING N N 23 
5F4 C18 H4  SING N N 24 
5F4 C19 H5  SING N N 25 
5F4 C19 H6  SING N N 26 
5F4 C19 H7  SING N N 27 
5F4 C4  H8  SING N N 28 
5F4 N8  H9  SING N N 29 
5F4 N16 H10 SING N N 30 
# 
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 
5F4 SMILES           ACDLabs              12.01 "c1(cc(C(NC)=O)nc1)C(=O)c2c(cccc2Cl)Cl"                                                                
5F4 InChI            InChI                1.03  "InChI=1S/C13H10Cl2N2O2/c1-16-13(19)10-5-7(6-17-10)12(18)11-8(14)3-2-4-9(11)15/h2-6,17H,1H3,(H,16,19)" 
5F4 InChIKey         InChI                1.03  IMCVPHRDALQWTJ-UHFFFAOYSA-N                                                                            
5F4 SMILES_CANONICAL CACTVS               3.385 "CNC(=O)c1[nH]cc(c1)C(=O)c2c(Cl)cccc2Cl"                                                               
5F4 SMILES           CACTVS               3.385 "CNC(=O)c1[nH]cc(c1)C(=O)c2c(Cl)cccc2Cl"                                                               
5F4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CNC(=O)c1cc(c[nH]1)C(=O)c2c(cccc2Cl)Cl"                                                               
5F4 SMILES           "OpenEye OEToolkits" 1.9.2 "CNC(=O)c1cc(c[nH]1)C(=O)c2c(cccc2Cl)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 
5F4 "SYSTEMATIC NAME" ACDLabs              12.01 "4-(2,6-dichlorobenzoyl)-N-methyl-1H-pyrrole-2-carboxamide"              
5F4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[2,6-bis(chloranyl)phenyl]carbonyl-N-methyl-1H-pyrrole-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 
5F4 "Create component" 2015-09-18 EBI  
5F4 "Initial release"  2016-06-15 RCSB 
# 
