data_8ST # _chem_comp.id 8ST _chem_comp.name "N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 Cl N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-01 _chem_comp.pdbx_modified_date 2011-06-04 _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 337.803 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8ST _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 3HNG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 8ST CL16 CL16 CL 0 0 N N N 5.595 23.556 28.545 -6.105 1.988 -0.116 CL16 8ST 1 8ST C13 C13 C 0 1 Y N N 5.857 22.535 29.948 -4.773 0.877 -0.039 C13 8ST 2 8ST C12 C12 C 0 1 Y N N 7.132 22.427 30.491 -4.845 -0.232 0.786 C12 8ST 3 8ST C11 C11 C 0 1 Y N N 7.276 21.526 31.603 -3.787 -1.117 0.850 C11 8ST 4 8ST C14 C14 C 0 1 Y N N 4.644 21.801 30.444 -3.644 1.099 -0.807 C14 8ST 5 8ST C15 C15 C 0 1 Y N N 4.800 20.979 31.549 -2.583 0.216 -0.748 C15 8ST 6 8ST C10 C10 C 0 1 Y N N 6.124 20.731 31.990 -2.650 -0.894 0.084 C10 8ST 7 8ST N9 N9 N 0 1 N N N 6.191 19.947 33.176 -1.577 -1.789 0.146 N9 8ST 8 8ST C7 C7 C 0 1 N N N 5.650 18.614 33.160 -0.315 -1.339 0.005 C7 8ST 9 8ST O8 O8 O 0 1 N N N 5.161 18.174 32.177 -0.101 -0.144 -0.082 O8 8ST 10 8ST C2 C2 C 0 1 Y N N 5.774 17.904 34.514 0.808 -2.293 -0.044 C2 8ST 11 8ST C3 C3 C 0 1 Y N N 5.418 16.566 34.725 2.131 -1.827 -0.061 C3 8ST 12 8ST C4 C4 C 0 1 Y N N 5.323 15.994 36.029 3.180 -2.737 -0.107 C4 8ST 13 8ST C5 C5 C 0 1 Y N N 5.634 16.819 37.168 2.919 -4.091 -0.135 C5 8ST 14 8ST C6 C6 C 0 1 Y N N 5.939 18.223 36.984 1.613 -4.555 -0.119 C6 8ST 15 8ST C1 C1 C 0 1 Y N N 5.989 18.769 35.684 0.560 -3.668 -0.068 C1 8ST 16 8ST N17 N17 N 0 1 N N N 5.038 15.659 33.708 2.391 -0.463 -0.033 N17 8ST 17 8ST C18 C18 C 0 1 N N N 4.618 14.317 33.360 3.770 0.018 0.080 C18 8ST 18 8ST C19 C19 C 0 1 Y N N 3.240 13.976 33.939 3.778 1.525 0.089 C19 8ST 19 8ST C24 C24 C 0 1 Y N N 2.825 12.696 33.988 3.871 2.241 -1.094 C24 8ST 20 8ST C23 C23 C 0 1 Y N N 1.491 12.434 34.418 3.875 3.622 -1.047 C23 8ST 21 8ST N22 N22 N 0 1 Y N N 0.546 13.492 34.496 3.793 4.258 0.106 N22 8ST 22 8ST C21 C21 C 0 1 Y N N 0.973 14.824 34.380 3.703 3.610 1.250 C21 8ST 23 8ST C20 C20 C 0 1 Y N N 2.269 15.070 33.983 3.687 2.228 1.281 C20 8ST 24 8ST H12 H12 H 0 1 N N N 7.968 22.988 30.100 -5.730 -0.405 1.382 H12 8ST 25 8ST H11 H11 H 0 1 N N N 8.213 21.443 32.134 -3.844 -1.982 1.494 H11 8ST 26 8ST H14 H14 H 0 1 N N N 3.686 21.910 29.958 -3.591 1.963 -1.453 H14 8ST 27 8ST H15 H15 H 0 1 N N N 3.949 20.546 32.053 -1.702 0.389 -1.348 H15 8ST 28 8ST HN9 HN9 H 0 1 N N N 6.607 20.317 34.007 -1.741 -2.734 0.290 HN9 8ST 29 8ST H4 H4 H 0 1 N N N 5.024 14.964 36.159 4.201 -2.384 -0.120 H4 8ST 30 8ST H5 H5 H 0 1 N N N 5.640 16.391 38.159 3.738 -4.795 -0.171 H5 8ST 31 8ST H6 H6 H 0 1 N N N 6.128 18.852 37.842 1.420 -5.617 -0.141 H6 8ST 32 8ST H1 H1 H 0 1 N N N 6.185 19.822 35.548 -0.455 -4.035 -0.051 H1 8ST 33 8ST HN17 HN17 H 0 0 N N N 4.238 16.153 33.366 1.660 0.172 -0.088 HN17 8ST 34 8ST H18 H18 H 0 1 N N N 4.568 14.238 32.264 4.210 -0.353 1.007 H18 8ST 35 8ST H18A H18A H 0 0 N N N 5.349 13.611 33.782 4.352 -0.343 -0.768 H18A 8ST 36 8ST H24 H24 H 0 1 N N N 3.486 11.889 33.709 3.940 1.726 -2.041 H24 8ST 37 8ST H23 H23 H 0 1 N N N 1.198 11.429 34.685 3.948 4.188 -1.964 H23 8ST 38 8ST H21 H21 H 0 1 N N N 0.299 15.640 34.598 3.638 4.165 2.174 H21 8ST 39 8ST H20 H20 H 0 1 N N N 2.568 16.070 33.704 3.608 1.703 2.221 H20 8ST 40 # 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 8ST CL16 C13 SING N N 1 8ST C13 C14 DOUB Y N 2 8ST C13 C12 SING Y N 3 8ST C12 C11 DOUB Y N 4 8ST C12 H12 SING N N 5 8ST C11 C10 SING Y N 6 8ST C11 H11 SING N N 7 8ST C14 C15 SING Y N 8 8ST C14 H14 SING N N 9 8ST C15 C10 DOUB Y N 10 8ST C15 H15 SING N N 11 8ST C10 N9 SING N N 12 8ST C7 N9 SING N N 13 8ST N9 HN9 SING N N 14 8ST O8 C7 DOUB N N 15 8ST C7 C2 SING N N 16 8ST C2 C3 DOUB Y N 17 8ST C2 C1 SING Y N 18 8ST N17 C3 SING N N 19 8ST C3 C4 SING Y N 20 8ST C4 C5 DOUB Y N 21 8ST C4 H4 SING N N 22 8ST C6 C5 SING Y N 23 8ST C5 H5 SING N N 24 8ST C1 C6 DOUB Y N 25 8ST C6 H6 SING N N 26 8ST C1 H1 SING N N 27 8ST C18 N17 SING N N 28 8ST N17 HN17 SING N N 29 8ST C18 C19 SING N N 30 8ST C18 H18 SING N N 31 8ST C18 H18A SING N N 32 8ST C19 C20 DOUB Y N 33 8ST C19 C24 SING Y N 34 8ST C24 C23 DOUB Y N 35 8ST C24 H24 SING N N 36 8ST C23 N22 SING Y N 37 8ST C23 H23 SING N N 38 8ST C21 N22 DOUB Y N 39 8ST C20 C21 SING Y N 40 8ST C21 H21 SING N N 41 8ST C20 H20 SING N N 42 # 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 8ST SMILES ACDLabs 10.04 "Clc1ccc(cc1)NC(=O)c3c(NCc2ccncc2)cccc3" 8ST SMILES_CANONICAL CACTVS 3.341 "Clc1ccc(NC(=O)c2ccccc2NCc3ccncc3)cc1" 8ST SMILES CACTVS 3.341 "Clc1ccc(NC(=O)c2ccccc2NCc3ccncc3)cc1" 8ST SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C(=O)Nc2ccc(cc2)Cl)NCc3ccncc3" 8ST SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C(=O)Nc2ccc(cc2)Cl)NCc3ccncc3" 8ST InChI InChI 1.03 "InChI=1S/C19H16ClN3O/c20-15-5-7-16(8-6-15)23-19(24)17-3-1-2-4-18(17)22-13-14-9-11-21-12-10-14/h1-12,22H,13H2,(H,23,24)" 8ST InChIKey InChI 1.03 GGPZCOONYBPZEW-UHFFFAOYSA-N # 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 8ST "SYSTEMATIC NAME" ACDLabs 10.04 "N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide" 8ST "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(4-chlorophenyl)-2-(pyridin-4-ylmethylamino)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8ST "Create component" 2009-06-01 PDBJ 8ST "Modify aromatic_flag" 2011-06-04 RCSB 8ST "Modify descriptor" 2011-06-04 RCSB #