data_VIS # _chem_comp.id VIS _chem_comp.name "2-chloranyl-~{N}-(4-chloranyl-3-pyridin-2-yl-phenyl)-4-methylsulfonyl-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H14 Cl2 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-03 _chem_comp.pdbx_modified_date 2016-07-15 _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 421.297 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VIS _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 5L7I _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 VIS CL1 CL1 CL 0 0 N N N 0.427 56.081 -42.310 -6.059 -1.760 0.219 CL1 VIS 1 VIS C11 C1 C 0 1 Y N N 1.751 55.965 -41.197 -4.328 -1.683 0.125 C11 VIS 2 VIS C10 C2 C 0 1 Y N N 1.489 56.131 -39.845 -3.574 -2.828 0.303 C10 VIS 3 VIS C9 C3 C 0 1 Y N N 2.520 56.047 -38.925 -2.196 -2.770 0.229 C9 VIS 4 VIS C12 C4 C 0 1 Y N N 3.053 55.703 -41.653 -3.697 -0.467 -0.137 C12 VIS 5 VIS C14 C5 C 0 1 Y N N 3.360 55.504 -43.094 -4.504 0.762 -0.335 C14 VIS 6 VIS N1 N1 N 0 1 Y N N 3.719 54.257 -43.459 -5.477 1.055 0.518 N1 VIS 7 VIS C18 C6 C 0 1 Y N N 4.060 54.055 -44.743 -6.216 2.136 0.378 C18 VIS 8 VIS C17 C7 C 0 1 Y N N 4.053 55.050 -45.703 -6.002 3.011 -0.671 C17 VIS 9 VIS C16 C8 C 0 1 Y N N 3.678 56.318 -45.317 -4.994 2.743 -1.586 C16 VIS 10 VIS C15 C9 C 0 1 Y N N 3.326 56.560 -44.001 -4.229 1.603 -1.411 C15 VIS 11 VIS C13 C10 C 0 1 Y N N 4.078 55.623 -40.709 -2.307 -0.409 -0.212 C13 VIS 12 VIS C8 C11 C 0 1 Y N N 3.822 55.801 -39.353 -1.559 -1.561 -0.025 C8 VIS 13 VIS N N2 N 0 1 N N N 4.896 55.809 -38.434 -0.163 -1.508 -0.098 N VIS 14 VIS C7 C12 C 0 1 N N N 5.839 56.772 -38.303 0.492 -0.405 0.315 C7 VIS 15 VIS O2 O1 O 0 1 N N N 5.918 57.741 -39.053 -0.120 0.506 0.837 O2 VIS 16 VIS C4 C13 C 0 1 Y N N 6.769 56.621 -37.138 1.955 -0.304 0.134 C4 VIS 17 VIS C3 C14 C 0 1 Y N N 6.249 56.171 -35.921 2.662 -1.348 -0.465 C3 VIS 18 VIS C2 C15 C 0 1 Y N N 7.037 56.102 -34.786 4.027 -1.247 -0.632 C2 VIS 19 VIS C5 C16 C 0 1 Y N N 8.118 56.977 -37.181 2.637 0.840 0.556 C5 VIS 20 VIS CL CL2 CL 0 0 N N N 8.859 57.513 -38.655 1.767 2.148 1.297 CL VIS 21 VIS C6 C17 C 0 1 Y N N 8.920 56.916 -36.057 4.004 0.928 0.383 C6 VIS 22 VIS C1 C18 C 0 1 Y N N 8.367 56.489 -34.860 4.698 -0.113 -0.206 C1 VIS 23 VIS S S1 S 0 1 N N N 9.364 56.487 -33.401 6.442 0.008 -0.424 S VIS 24 VIS O O2 O 0 1 N N N 9.154 55.245 -32.715 6.717 -0.839 -1.531 O VIS 25 VIS O1 O3 O 0 1 N N N 10.705 56.834 -33.774 6.692 1.405 -0.490 O1 VIS 26 VIS C C19 C 0 1 N N N 8.708 57.782 -32.422 7.137 -0.691 1.099 C VIS 27 VIS H1 H1 H 0 1 N N N 0.481 56.326 -39.510 -4.064 -3.769 0.502 H1 VIS 28 VIS H2 H2 H 0 1 N N N 2.314 56.173 -37.872 -1.611 -3.668 0.370 H2 VIS 29 VIS H3 H3 H 0 1 N N N 4.356 53.060 -45.042 -7.000 2.342 1.092 H3 VIS 30 VIS H4 H4 H 0 1 N N N 4.333 54.839 -46.725 -6.616 3.893 -0.780 H4 VIS 31 VIS H5 H5 H 0 1 N N N 3.659 57.121 -46.039 -4.808 3.411 -2.414 H5 VIS 32 VIS H6 H6 H 0 1 N N N 3.031 57.549 -43.683 -3.437 1.363 -2.105 H6 VIS 33 VIS H7 H7 H 0 1 N N N 5.087 55.420 -41.037 -1.814 0.530 -0.414 H7 VIS 34 VIS H8 H8 H 0 1 N N N 4.967 55.024 -37.818 0.334 -2.265 -0.447 H8 VIS 35 VIS H9 H9 H 0 1 N N N 5.213 55.872 -35.866 2.141 -2.234 -0.797 H9 VIS 36 VIS H10 H10 H 0 1 N N N 6.621 55.751 -33.853 4.575 -2.054 -1.095 H10 VIS 37 VIS H11 H11 H 0 1 N N N 9.961 57.197 -36.111 4.533 1.812 0.709 H11 VIS 38 VIS H12 H12 H 0 1 N N N 9.275 57.855 -31.482 6.811 -1.726 1.207 H12 VIS 39 VIS H13 H13 H 0 1 N N N 8.785 58.732 -32.971 8.226 -0.657 1.051 H13 VIS 40 VIS H14 H14 H 0 1 N N N 7.652 57.573 -32.198 6.793 -0.111 1.956 H14 VIS 41 # 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 VIS C17 C16 DOUB Y N 1 VIS C17 C18 SING Y N 2 VIS C16 C15 SING Y N 3 VIS C18 N1 DOUB Y N 4 VIS C15 C14 DOUB Y N 5 VIS N1 C14 SING Y N 6 VIS C14 C12 SING N N 7 VIS CL1 C11 SING N N 8 VIS C12 C11 DOUB Y N 9 VIS C12 C13 SING Y N 10 VIS C11 C10 SING Y N 11 VIS C13 C8 DOUB Y N 12 VIS C10 C9 DOUB Y N 13 VIS C8 C9 SING Y N 14 VIS C8 N SING N N 15 VIS O2 C7 DOUB N N 16 VIS CL C5 SING N N 17 VIS N C7 SING N N 18 VIS C7 C4 SING N N 19 VIS C5 C4 DOUB Y N 20 VIS C5 C6 SING Y N 21 VIS C4 C3 SING Y N 22 VIS C6 C1 DOUB Y N 23 VIS C3 C2 DOUB Y N 24 VIS C1 C2 SING Y N 25 VIS C1 S SING N N 26 VIS O1 S DOUB N N 27 VIS S O DOUB N N 28 VIS S C SING N N 29 VIS C10 H1 SING N N 30 VIS C9 H2 SING N N 31 VIS C18 H3 SING N N 32 VIS C17 H4 SING N N 33 VIS C16 H5 SING N N 34 VIS C15 H6 SING N N 35 VIS C13 H7 SING N N 36 VIS N H8 SING N N 37 VIS C3 H9 SING N N 38 VIS C2 H10 SING N N 39 VIS C6 H11 SING N N 40 VIS C H12 SING N N 41 VIS C H13 SING N N 42 VIS C H14 SING N N 43 # 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 VIS InChI InChI 1.03 "InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)" VIS InChIKey InChI 1.03 BPQMGSKTAYIVFO-UHFFFAOYSA-N VIS SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O)Nc2ccc(Cl)c(c2)c3ccccn3" VIS SMILES CACTVS 3.385 "C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O)Nc2ccc(Cl)c(c2)c3ccccn3" VIS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CS(=O)(=O)c1ccc(c(c1)Cl)C(=O)Nc2ccc(c(c2)c3ccccn3)Cl" VIS SMILES "OpenEye OEToolkits" 2.0.5 "CS(=O)(=O)c1ccc(c(c1)Cl)C(=O)Nc2ccc(c(c2)c3ccccn3)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 VIS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2-chloranyl-~{N}-(4-chloranyl-3-pyridin-2-yl-phenyl)-4-methylsulfonyl-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 VIS "Create component" 2016-06-03 EBI VIS "Initial release" 2016-07-20 RCSB #