data_5F6 # _chem_comp.id 5F6 _chem_comp.name "(2,6-dichlorophenyl)(quinolin-6-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H9 Cl2 N O" _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 302.155 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5F6 _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 5DTQ _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 5F6 C1 C1 C 0 1 Y N N -25.979 25.530 -8.821 -2.644 1.132 0.176 C1 5F6 1 5F6 C2 C2 C 0 1 Y N N -26.138 25.868 -7.460 -3.801 1.007 0.917 C2 5F6 2 5F6 C3 C3 C 0 1 Y N N -25.076 25.809 -6.547 -4.286 -0.248 1.243 C3 5F6 3 5F6 C11 C4 C 0 1 Y N N -24.710 23.217 -11.097 0.591 0.081 -0.369 C11 5F6 4 5F6 C12 C5 C 0 1 Y N N -24.765 22.245 -10.076 0.658 0.042 1.036 C12 5F6 5 5F6 C13 C6 C 0 1 Y N N -24.803 20.893 -10.407 1.854 0.014 1.676 C13 5F6 6 5F6 C14 C7 C 0 1 Y N N -24.771 20.485 -11.758 3.052 0.022 0.937 C14 5F6 7 5F6 C15 C8 C 0 1 Y N N -24.616 21.455 -12.787 2.996 0.060 -0.479 C15 5F6 8 5F6 C16 C9 C 0 1 Y N N -24.568 22.812 -12.442 1.753 0.084 -1.126 C16 5F6 9 5F6 C18 C10 C 0 1 Y N N -24.729 18.716 -13.355 5.360 0.003 0.877 C18 5F6 10 5F6 C19 C11 C 0 1 Y N N -24.625 19.650 -14.418 5.376 0.040 -0.516 C19 5F6 11 5F6 C20 C12 C 0 1 Y N N -24.535 21.027 -14.133 4.201 0.063 -1.210 C20 5F6 12 5F6 C4 C13 C 0 1 Y N N -23.832 25.386 -7.014 -3.617 -1.385 0.829 C4 5F6 13 5F6 C5 C14 C 0 1 Y N N -23.671 25.043 -8.380 -2.458 -1.277 0.086 C5 5F6 14 5F6 C6 C15 C 0 1 Y N N -24.721 25.135 -9.304 -1.961 -0.013 -0.247 C6 5F6 15 5F6 CL7 CL1 CL 0 0 N N N -27.328 25.621 -9.940 -2.041 2.707 -0.237 CL7 5F6 16 5F6 CL8 CL2 CL 0 0 N N N -22.123 24.580 -9.021 -1.619 -2.707 -0.431 CL8 5F6 17 5F6 C9 C16 C 0 1 N N N -24.501 24.671 -10.743 -0.723 0.111 -1.041 C9 5F6 18 5F6 O10 O1 O 0 1 N N N -24.062 25.424 -11.606 -0.786 0.240 -2.249 O10 5F6 19 5F6 N17 N1 N 0 1 Y N N -24.838 19.148 -12.063 4.237 -0.005 1.554 N17 5F6 20 5F6 H1 H1 H 0 1 N N N -27.110 26.183 -7.110 -4.329 1.890 1.245 H1 5F6 21 5F6 H2 H2 H 0 1 N N N -25.217 26.083 -5.512 -5.192 -0.339 1.824 H2 5F6 22 5F6 H3 H3 H 0 1 N N N -24.778 22.549 -9.040 -0.255 0.036 1.612 H3 5F6 23 5F6 H4 H4 H 0 1 N N N -24.857 20.151 -9.624 1.886 -0.016 2.755 H4 5F6 24 5F6 H5 H5 H 0 1 N N N -24.421 23.555 -13.212 1.701 0.113 -2.205 H5 5F6 25 5F6 H6 H6 H 0 1 N N N -24.722 17.657 -13.568 6.297 -0.020 1.413 H6 5F6 26 5F6 H7 H7 H 0 1 N N N -24.615 19.307 -15.442 6.318 0.042 -1.045 H7 5F6 27 5F6 H8 H8 H 0 1 N N N -24.406 21.745 -14.930 4.194 0.083 -2.290 H8 5F6 28 5F6 H9 H9 H 0 1 N N N -22.993 25.320 -6.337 -4.002 -2.361 1.088 H9 5F6 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 5F6 C19 C20 DOUB Y N 1 5F6 C19 C18 SING Y N 2 5F6 C20 C15 SING Y N 3 5F6 C18 N17 DOUB Y N 4 5F6 C15 C16 DOUB Y N 5 5F6 C15 C14 SING Y N 6 5F6 C16 C11 SING Y N 7 5F6 N17 C14 SING Y N 8 5F6 C14 C13 DOUB Y N 9 5F6 O10 C9 DOUB N N 10 5F6 C11 C9 SING N N 11 5F6 C11 C12 DOUB Y N 12 5F6 C9 C6 SING N N 13 5F6 C13 C12 SING Y N 14 5F6 CL7 C1 SING N N 15 5F6 C6 C1 DOUB Y N 16 5F6 C6 C5 SING Y N 17 5F6 CL8 C5 SING N N 18 5F6 C1 C2 SING Y N 19 5F6 C5 C4 DOUB Y N 20 5F6 C2 C3 DOUB Y N 21 5F6 C4 C3 SING Y N 22 5F6 C2 H1 SING N N 23 5F6 C3 H2 SING N N 24 5F6 C12 H3 SING N N 25 5F6 C13 H4 SING N N 26 5F6 C16 H5 SING N N 27 5F6 C18 H6 SING N N 28 5F6 C19 H7 SING N N 29 5F6 C20 H8 SING N N 30 5F6 C4 H9 SING N N 31 # 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 5F6 SMILES ACDLabs 12.01 "c1(cccc(c1C(c2ccc3c(c2)cccn3)=O)Cl)Cl" 5F6 InChI InChI 1.03 "InChI=1S/C16H9Cl2NO/c17-12-4-1-5-13(18)15(12)16(20)11-6-7-14-10(9-11)3-2-8-19-14/h1-9H" 5F6 InChIKey InChI 1.03 LMXZTTBPURRZTL-UHFFFAOYSA-N 5F6 SMILES_CANONICAL CACTVS 3.385 "Clc1cccc(Cl)c1C(=O)c2ccc3ncccc3c2" 5F6 SMILES CACTVS 3.385 "Clc1cccc(Cl)c1C(=O)c2ccc3ncccc3c2" 5F6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(c(c1)Cl)C(=O)c2ccc3c(c2)cccn3)Cl" 5F6 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(c(c1)Cl)C(=O)c2ccc3c(c2)cccn3)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 5F6 "SYSTEMATIC NAME" ACDLabs 12.01 "(2,6-dichlorophenyl)(quinolin-6-yl)methanone" 5F6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[2,6-bis(chloranyl)phenyl]-quinolin-6-yl-methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5F6 "Create component" 2015-09-18 EBI 5F6 "Initial release" 2016-06-15 RCSB #