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 #