data_MEY # _chem_comp.id MEY _chem_comp.name "N-{[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]methyl}naphthalene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H18 Cl N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-21 _chem_comp.pdbx_modified_date 2011-09-16 _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 495.935 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MEY _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 3OWD _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 MEY C1 C1 C 0 1 Y N N -3.892 8.152 23.824 5.507 3.647 1.131 C1 MEY 1 MEY C2 C2 C 0 1 Y N N -3.899 6.801 24.160 4.773 2.675 1.808 C2 MEY 2 MEY C3 C3 C 0 1 Y N N -3.485 7.092 19.155 6.769 0.405 -2.152 C3 MEY 3 MEY C4 C4 C 0 1 Y N N -3.785 8.544 22.504 6.183 3.345 -0.011 C4 MEY 4 MEY C5 C5 C 0 1 Y N N -3.808 5.855 23.150 4.713 1.395 1.348 C5 MEY 5 MEY C6 C6 C 0 1 Y N N -3.578 7.999 20.188 6.830 1.685 -1.693 C6 MEY 6 MEY C7 C7 C 0 1 Y N N -0.525 5.640 22.543 0.016 0.263 -0.437 C7 MEY 7 MEY C8 C8 C 0 1 Y N N -0.203 6.956 22.860 -1.349 0.299 -0.226 C8 MEY 8 MEY C9 C9 C 0 1 Y N N -3.500 5.749 19.450 6.036 -0.567 -1.474 C9 MEY 9 MEY C10 C10 C 0 1 Y N N 0.016 5.952 20.222 -0.047 -2.131 -0.568 C10 MEY 10 MEY C11 C11 C 0 1 Y N N -0.607 10.389 23.390 -5.128 0.303 -0.863 C11 MEY 11 MEY C12 C12 C 0 1 Y N N 1.725 11.063 24.733 -5.774 1.092 1.718 C12 MEY 12 MEY C13 C13 C 0 1 Y N N -3.680 7.592 21.507 6.144 2.034 -0.517 C13 MEY 13 MEY C14 C14 C 0 1 Y N N -3.717 6.244 21.827 5.398 1.046 0.173 C14 MEY 14 MEY C15 C15 C 0 1 Y N N -0.449 5.135 21.249 0.664 -0.948 -0.607 C15 MEY 15 MEY C16 C16 C 0 1 Y N N 0.240 7.751 21.816 -2.072 -0.884 -0.185 C16 MEY 16 MEY C17 C17 C 0 1 Y N N 0.362 7.248 20.547 -1.417 -2.105 -0.357 C17 MEY 17 MEY C18 C18 C 0 1 Y N N 0.614 9.977 22.891 -4.442 -0.232 0.217 C18 MEY 18 MEY C19 C19 C 0 1 Y N N 1.775 10.357 23.549 -4.767 0.164 1.512 C19 MEY 19 MEY C20 C20 C 0 1 Y N N 0.493 11.418 25.246 -6.458 1.625 0.636 C20 MEY 20 MEY C21 C21 C 0 1 Y N N -3.616 5.348 20.769 5.359 -0.265 -0.333 C21 MEY 21 MEY C22 C22 C 0 1 Y N N -0.657 11.148 24.536 -6.134 1.229 -0.654 C22 MEY 22 MEY C23 C23 C 0 1 N N N 1.095 9.391 20.498 -3.580 -2.509 -0.049 C23 MEY 23 MEY C24 C24 C 0 1 N N N -0.851 3.717 20.946 2.154 -0.975 -0.837 C24 MEY 24 MEY N25 N25 N 0 1 N N N 0.882 8.269 19.705 -2.389 -3.099 -0.266 N25 MEY 25 MEY N26 N26 N 0 1 N N N 0.691 9.077 21.794 -3.421 -1.173 0.005 N26 MEY 26 MEY N27 N27 N 0 1 N N N -2.036 3.263 21.721 2.845 -1.064 0.452 N27 MEY 27 MEY O28 O28 O 0 1 N N N 1.511 10.483 20.135 -4.639 -3.095 0.079 O28 MEY 28 MEY O29 O29 O 0 1 N N N -4.548 3.178 21.979 4.552 -2.691 -0.277 O29 MEY 29 MEY O30 O30 O 0 1 N N N -3.576 3.008 19.675 4.827 -1.445 1.872 O30 MEY 30 MEY O31 O31 O 0 1 N N N 2.996 10.048 22.982 -4.095 -0.359 2.573 O31 MEY 31 MEY O32 O32 O 0 1 N N N 0.406 12.128 26.435 -7.447 2.536 0.838 O32 MEY 32 MEY S33 S33 S 0 1 N N N -3.553 3.577 21.000 4.439 -1.511 0.507 S33 MEY 33 MEY CL34 CL34 CL 0 0 N N N -2.205 11.691 25.134 -6.991 1.897 -2.008 CL34 MEY 34 MEY H1 H1 H 0 1 N N N -3.971 8.898 24.601 5.535 4.655 1.515 H1 MEY 35 MEY H2 H2 H 0 1 N N N -3.974 6.494 25.193 4.246 2.941 2.712 H2 MEY 36 MEY H3 H3 H 0 1 N N N -3.402 7.430 18.132 7.297 0.139 -3.056 H3 MEY 37 MEY H4 H4 H 0 1 N N N -3.783 9.594 22.251 6.747 4.109 -0.526 H4 MEY 38 MEY H5 H5 H 0 1 N N N -3.808 4.804 23.400 4.141 0.652 1.884 H5 MEY 39 MEY H6 H6 H 0 1 N N N -3.571 9.055 19.963 7.402 2.427 -2.229 H6 MEY 40 MEY H7 H7 H 0 1 N N N -0.848 4.982 23.336 0.578 1.184 -0.473 H7 MEY 41 MEY H8 H8 H 0 1 N N N -0.294 7.337 23.866 -1.851 1.245 -0.093 H8 MEY 42 MEY H9 H9 H 0 1 N N N -3.422 5.016 18.661 6.004 -1.575 -1.861 H9 MEY 43 MEY H10 H10 H 0 1 N N N 0.103 5.586 19.210 0.462 -3.074 -0.701 H10 MEY 44 MEY H11 H11 H 0 1 N N N -1.520 10.116 22.881 -4.874 -0.001 -1.868 H11 MEY 45 MEY H12 H12 H 0 1 N N N 2.634 11.333 25.250 -6.027 1.400 2.722 H12 MEY 46 MEY H24 H24 H 0 1 N N N -1.094 3.650 19.875 2.411 -1.841 -1.448 H24 MEY 47 MEY H24A H24A H 0 0 N N N -0.005 3.059 21.195 2.459 -0.064 -1.351 H24A MEY 48 MEY HN25 HN25 H 0 0 N N N 1.061 8.194 18.724 -2.235 -4.053 -0.346 HN25 MEY 49 MEY HN27 HN27 H 0 0 N N N -1.958 2.273 21.837 2.369 -0.861 1.272 HN27 MEY 50 MEY HO31 HO31 H 0 0 N N N 2.858 9.564 22.177 -4.492 -1.164 2.932 HO31 MEY 51 MEY HO32 HO32 H 0 0 N N N -0.507 12.288 26.642 -7.141 3.453 0.845 HO32 MEY 52 # 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 MEY C1 C2 DOUB Y N 1 MEY C1 C4 SING Y N 2 MEY C2 C5 SING Y N 3 MEY C3 C6 DOUB Y N 4 MEY C3 C9 SING Y N 5 MEY C4 C13 DOUB Y N 6 MEY C5 C14 DOUB Y N 7 MEY C6 C13 SING Y N 8 MEY C7 C8 DOUB Y N 9 MEY C7 C15 SING Y N 10 MEY C8 C16 SING Y N 11 MEY C9 C21 DOUB Y N 12 MEY C10 C15 DOUB Y N 13 MEY C10 C17 SING Y N 14 MEY C11 C18 DOUB Y N 15 MEY C11 C22 SING Y N 16 MEY C12 C19 DOUB Y N 17 MEY C12 C20 SING Y N 18 MEY C13 C14 SING Y N 19 MEY C14 C21 SING Y N 20 MEY C15 C24 SING N N 21 MEY C16 C17 DOUB Y N 22 MEY C16 N26 SING N N 23 MEY C17 N25 SING N N 24 MEY C18 C19 SING Y N 25 MEY C18 N26 SING N N 26 MEY C19 O31 SING N N 27 MEY C20 C22 DOUB Y N 28 MEY C20 O32 SING N N 29 MEY C21 S33 SING N N 30 MEY C22 CL34 SING N N 31 MEY C23 N25 SING N N 32 MEY C23 N26 SING N N 33 MEY C23 O28 DOUB N N 34 MEY C24 N27 SING N N 35 MEY N27 S33 SING N N 36 MEY O29 S33 DOUB N N 37 MEY O30 S33 DOUB N N 38 MEY C1 H1 SING N N 39 MEY C2 H2 SING N N 40 MEY C3 H3 SING N N 41 MEY C4 H4 SING N N 42 MEY C5 H5 SING N N 43 MEY C6 H6 SING N N 44 MEY C7 H7 SING N N 45 MEY C8 H8 SING N N 46 MEY C9 H9 SING N N 47 MEY C10 H10 SING N N 48 MEY C11 H11 SING N N 49 MEY C12 H12 SING N N 50 MEY C24 H24 SING N N 51 MEY C24 H24A SING N N 52 MEY N25 HN25 SING N N 53 MEY N27 HN27 SING N N 54 MEY O31 HO31 SING N N 55 MEY O32 HO32 SING N N 56 # 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 MEY SMILES ACDLabs 12.01 "O=S(=O)(c2c1ccccc1ccc2)NCc3cc4c(cc3)N(C(=O)N4)c5cc(Cl)c(O)cc5O" MEY SMILES_CANONICAL CACTVS 3.370 "Oc1cc(O)c(cc1Cl)N2C(=O)Nc3cc(CN[S](=O)(=O)c4cccc5ccccc45)ccc23" MEY SMILES CACTVS 3.370 "Oc1cc(O)c(cc1Cl)N2C(=O)Nc3cc(CN[S](=O)(=O)c4cccc5ccccc45)ccc23" MEY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)cccc2S(=O)(=O)NCc3ccc4c(c3)NC(=O)N4c5cc(c(cc5O)O)Cl" MEY SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)cccc2S(=O)(=O)NCc3ccc4c(c3)NC(=O)N4c5cc(c(cc5O)O)Cl" MEY InChI InChI 1.03 "InChI=1S/C24H18ClN3O5S/c25-17-11-20(22(30)12-21(17)29)28-19-9-8-14(10-18(19)27-24(28)31)13-26-34(32,33)23-7-3-5-15-4-1-2-6-16(15)23/h1-12,26,29-30H,13H2,(H,27,31)" MEY InChIKey InChI 1.03 VUQDPFXQYOUHGL-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 MEY "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]methyl}naphthalene-1-sulfonamide" MEY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[[1-(5-chloro-2,4-dihydroxy-phenyl)-2-oxo-3H-benzimidazol-5-yl]methyl]naphthalene-1-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MEY "Create component" 2010-09-21 RCSB MEY "Modify aromatic_flag" 2011-06-04 RCSB MEY "Modify descriptor" 2011-06-04 RCSB #