data_7XX
# 
_chem_comp.id                                    7XX 
_chem_comp.name                                  "4-[2,3-bis(chloranyl)phenyl]carbonyl-1-methyl-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                     2017-02-07 
_chem_comp.pdbx_modified_date                    2017-05-26 
_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                     7XX 
_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        5X1V 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
7XX C1  C1  C  0 1 Y N N 3.681  2.062  12.731 -2.947 -0.947 -2.214 C1  7XX 1  
7XX C2  C2  C  0 1 Y N N 4.450  1.597  11.690 -1.828 -1.568 -1.699 C2  7XX 2  
7XX C3  C3  C  0 1 Y N N 3.925  1.589  13.994 -3.571 0.063  -1.504 C3  7XX 3  
7XX C4  C4  C  0 1 Y N N 7.014  2.528  9.545  1.421  0.168  -0.387 C4  7XX 4  
7XX C5  C5  C  0 1 Y N N 7.711  0.603  8.715  2.388  -1.660 0.500  C5  7XX 5  
7XX C6  C6  C  0 1 Y N N 5.470  0.694  11.840 -1.323 -1.175 -0.458 C6  7XX 6  
7XX C7  C7  C  0 1 Y N N 6.925  1.120  9.715  1.176  -1.146 0.075  C7  7XX 7  
7XX C8  C8  C  0 1 Y N N 4.934  0.670  14.153 -3.081 0.456  -0.270 C8  7XX 8  
7XX C9  C9  C  0 1 Y N N 5.715  0.214  13.111 -1.957 -0.154 0.256  C9  7XX 9  
7XX C10 C10 C  0 1 Y N N 7.833  2.838  8.476  2.756  0.401  -0.234 C10 7XX 10 
7XX C11 C11 C  0 1 N N N 6.219  0.248  10.634 -0.125 -1.836 0.100  C11 7XX 11 
7XX C12 C12 C  0 1 N N N 8.139  4.179  8.037  3.457  1.642  -0.585 C12 7XX 12 
7XX C13 C13 C  0 1 N N N 9.124  1.311  6.870  4.755  -0.882 0.626  C13 7XX 13 
7XX N14 N1  N  0 1 Y N N 8.249  1.621  7.985  3.334  -0.727 0.307  N14 7XX 14 
7XX N15 N2  N  0 1 N N N 7.192  5.054  8.485  2.760  2.708  -1.026 N15 7XX 15 
7XX O16 O1  O  0 1 N N N 6.164  -0.945 10.383 -0.213 -2.951 0.578  O16 7XX 16 
7XX O17 O2  O  0 1 N N N 9.100  4.578  7.388  4.667  1.709  -0.477 O17 7XX 17 
7XX CL1 CL1 CL 0 0 N N N 5.221  0.104  15.737 -3.870 1.725  0.612  CL1 7XX 18 
7XX CL2 CL2 CL 0 0 N N N 6.955  -0.925 13.480 -1.340 0.342  1.801  CL2 7XX 19 
7XX H1  H1  H  0 1 N N N 2.899  2.786  12.557 -3.334 -1.247 -3.176 H1  7XX 20 
7XX H2  H2  H  0 1 N N N 4.238  1.965  10.697 -1.343 -2.356 -2.255 H2  7XX 21 
7XX H3  H3  H  0 1 N N N 3.342  1.928  14.838 -4.444 0.548  -1.914 H3  7XX 22 
7XX H4  H4  H  0 1 N N N 6.511  3.255  10.165 0.691  0.854  -0.789 H4  7XX 23 
7XX H5  H5  H  0 1 N N N 7.878  -0.449 8.534  2.547  -2.646 0.912  H5  7XX 24 
7XX H6  H6  H  0 1 N N N 9.227  0.220  6.777  4.954  -0.462 1.612  H6  7XX 25 
7XX H7  H7  H  0 1 N N N 8.695  1.719  5.943  5.016  -1.940 0.623  H7  7XX 26 
7XX H8  H8  H  0 1 N N N 10.113 1.759  7.045  5.354  -0.358 -0.119 H8  7XX 27 
7XX H9  H9  H  0 1 N N N 7.278  6.030  8.285  1.806  2.633  -1.181 H9  7XX 28 
7XX H10 H10 H  0 1 N N N 6.412  4.719  9.013  3.214  3.550  -1.190 H10 7XX 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 
7XX C13 N14 SING N N 1  
7XX O17 C12 DOUB N N 2  
7XX N14 C10 SING Y N 3  
7XX N14 C5  SING Y N 4  
7XX C12 C10 SING N N 5  
7XX C12 N15 SING N N 6  
7XX C10 C4  DOUB Y N 7  
7XX C5  C7  DOUB Y N 8  
7XX C4  C7  SING Y N 9  
7XX C7  C11 SING N N 10 
7XX O16 C11 DOUB N N 11 
7XX C11 C6  SING N N 12 
7XX C2  C6  DOUB Y N 13 
7XX C2  C1  SING Y N 14 
7XX C6  C9  SING Y N 15 
7XX C1  C3  DOUB Y N 16 
7XX C9  CL2 SING N N 17 
7XX C9  C8  DOUB Y N 18 
7XX C3  C8  SING Y N 19 
7XX C8  CL1 SING N N 20 
7XX C1  H1  SING N N 21 
7XX C2  H2  SING N N 22 
7XX C3  H3  SING N N 23 
7XX C4  H4  SING N N 24 
7XX C5  H5  SING N N 25 
7XX C13 H6  SING N N 26 
7XX C13 H7  SING N N 27 
7XX C13 H8  SING N N 28 
7XX N15 H9  SING N N 29 
7XX N15 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 
7XX InChI            InChI                1.03  "InChI=1S/C13H10Cl2N2O2/c1-17-6-7(5-10(17)13(16)19)12(18)8-3-2-4-9(14)11(8)15/h2-6H,1H3,(H2,16,19)" 
7XX InChIKey         InChI                1.03  FMLVUFPKCOWTII-UHFFFAOYSA-N                                                                         
7XX SMILES_CANONICAL CACTVS               3.385 "Cn1cc(cc1C(N)=O)C(=O)c2cccc(Cl)c2Cl"                                                               
7XX SMILES           CACTVS               3.385 "Cn1cc(cc1C(N)=O)C(=O)c2cccc(Cl)c2Cl"                                                               
7XX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(cc1C(=O)N)C(=O)c2cccc(c2Cl)Cl"                                                               
7XX SMILES           "OpenEye OEToolkits" 2.0.6 "Cn1cc(cc1C(=O)N)C(=O)c2cccc(c2Cl)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 
7XX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[2,3-bis(chloranyl)phenyl]carbonyl-1-methyl-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 
7XX "Create component" 2017-02-07 PDBJ 
7XX "Initial release"  2017-05-31 RCSB 
# 
