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 #