data_410 # _chem_comp.id 410 _chem_comp.name "4-bromo-3-(carboxymethoxy)-5-{3-[cyclohexyl(phenylcarbonyl)amino]phenyl}thiophene-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H24 Br N O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-04-22 _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 558.441 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 410 _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 2ZN7 _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 410 C1 C1 C 0 1 Y N N 48.559 12.416 -3.340 6.071 2.225 -2.846 C1 410 1 410 C2 C2 C 0 1 Y N N 47.977 11.146 -3.345 4.859 2.879 -2.707 C2 410 2 410 C3 C3 C 0 1 Y N N 48.305 10.214 -2.352 3.990 2.519 -1.698 C3 410 3 410 C4 C4 C 0 1 Y N N 49.225 10.542 -1.341 4.335 1.493 -0.817 C4 410 4 410 C5 C5 C 0 1 Y N N 49.807 11.816 -1.341 5.558 0.837 -0.964 C5 410 5 410 C6 C6 C 0 1 Y N N 49.475 12.743 -2.336 6.419 1.207 -1.977 C6 410 6 410 C7 C7 C 0 1 N N N 49.554 9.519 -0.299 3.409 1.102 0.267 C7 410 7 410 O1 O1 O 0 1 N N N 50.698 9.063 -0.296 2.684 1.935 0.777 O1 410 8 410 N1 N1 N 0 1 N N N 48.554 9.115 0.602 3.367 -0.177 0.689 N1 410 9 410 C8 C8 C 0 1 Y N N 47.242 9.699 0.570 2.135 -0.813 0.873 C8 410 10 410 C9 C9 C 0 1 Y N N 46.124 9.036 0.056 2.091 -2.166 1.188 C9 410 11 410 C10 C10 C 0 1 Y N N 44.878 9.667 0.057 0.876 -2.799 1.370 C10 410 12 410 C11 C11 C 0 1 Y N N 44.728 10.963 0.567 -0.302 -2.092 1.242 C11 410 13 410 C12 C12 C 0 1 Y N N 45.838 11.651 1.087 -0.269 -0.732 0.926 C12 410 14 410 C13 C13 C 0 1 Y N N 47.087 11.005 1.080 0.957 -0.092 0.747 C13 410 15 410 C14 C14 C 0 1 Y N N 45.712 13.019 1.606 -1.529 0.027 0.787 C14 410 16 410 C15 C15 C 0 1 Y N N 46.297 13.640 2.697 -2.590 -0.350 0.019 C15 410 17 410 C16 C16 C 0 1 Y N N 45.919 15.002 2.862 -3.656 0.516 0.045 C16 410 18 410 C17 C17 C 0 1 Y N N 45.022 15.370 1.874 -3.473 1.619 0.842 C17 410 19 410 S1 S1 S 0 1 Y N N 44.683 14.106 0.768 -1.885 1.548 1.594 S1 410 20 410 C18 C18 C 0 1 N N N 44.341 16.758 1.649 -4.420 2.652 1.034 C18 410 21 410 O2 O2 O 0 1 N N N 43.831 16.897 0.499 -5.497 2.604 0.469 O2 410 22 410 O3 O3 O 0 1 N N N 44.333 17.591 2.597 -4.129 3.692 1.845 O3 410 23 410 O4 O4 O 0 1 N N N 46.351 15.808 3.884 -4.797 0.300 -0.660 O4 410 24 410 C19 C19 C 0 1 N N N 47.549 16.559 3.640 -5.833 -0.437 -0.008 C19 410 25 410 C20 C20 C 0 1 N N N 47.872 17.279 4.965 -7.011 -0.577 -0.937 C20 410 26 410 O5 O5 O 0 1 N N N 48.977 17.870 5.020 -6.968 -0.095 -2.044 O5 410 27 410 O6 O6 O 0 1 N N N 47.002 17.199 5.878 -8.108 -1.237 -0.534 O6 410 28 410 BR1 BR1 BR 0 0 N N N 47.509 12.818 3.906 -2.594 -1.941 -1.003 BR1 410 29 410 C21 C21 C 0 1 N N N 48.873 8.087 1.643 4.612 -0.901 0.956 C21 410 30 410 C22 C22 C 0 1 N N N 48.131 6.761 1.428 5.684 0.084 1.427 C22 410 31 410 C23 C23 C 0 1 N N N 48.610 5.715 2.425 6.984 -0.672 1.706 C23 410 32 410 C24 C24 C 0 1 N N N 48.307 6.191 3.842 7.456 -1.366 0.426 C24 410 33 410 C25 C25 C 0 1 N N N 49.025 7.509 4.134 6.384 -2.351 -0.045 C25 410 34 410 C26 C26 C 0 1 N N N 48.735 8.594 3.087 5.083 -1.594 -0.324 C26 410 35 410 H1 H1 H 0 1 N N N 48.304 13.137 -4.103 6.746 2.508 -3.640 H1 410 36 410 H2 H2 H 0 1 N N N 47.271 10.881 -4.118 4.594 3.673 -3.389 H2 410 37 410 H3 H3 H 0 1 N N N 47.847 9.236 -2.363 3.045 3.031 -1.590 H3 410 38 410 H5 H5 H 0 1 N N N 50.515 12.084 -0.570 5.831 0.043 -0.285 H5 410 39 410 H6 H6 H 0 1 N N N 49.932 13.722 -2.328 7.364 0.698 -2.094 H6 410 40 410 H9 H9 H 0 1 N N N 46.224 8.037 -0.342 3.010 -2.724 1.289 H9 410 41 410 H10 H10 H 0 1 N N N 44.018 9.149 -0.341 0.849 -3.851 1.614 H10 410 42 410 H11 H11 H 0 1 N N N 43.757 11.435 0.561 -1.249 -2.591 1.385 H11 410 43 410 H13 H13 H 0 1 N N N 47.949 11.522 1.475 0.989 0.960 0.507 H13 410 44 410 HO3 HO3 H 0 1 N N N 43.872 18.376 2.325 -4.837 4.347 1.913 HO3 410 45 410 H19 H19 H 0 1 N N N 48.374 15.892 3.349 -5.462 -1.426 0.260 H19 410 46 410 H19A H19A H 0 0 N N N 47.415 17.274 2.815 -6.142 0.091 0.894 H19A 410 47 410 HO6 HO6 H 0 1 N N N 47.306 17.666 6.648 -8.838 -1.300 -1.165 HO6 410 48 410 H21 H21 H 0 1 N N N 49.944 7.879 1.501 4.439 -1.648 1.731 H21 410 49 410 H22 H22 H 0 1 N N N 47.052 6.925 1.567 5.857 0.831 0.652 H22 410 50 410 H22A H22A H 0 0 N N N 48.333 6.401 0.409 5.348 0.578 2.339 H22A 410 51 410 H23 H23 H 0 1 N N N 48.090 4.764 2.238 7.748 0.029 2.041 H23 410 52 410 H23A H23A H 0 0 N N N 49.694 5.567 2.311 6.812 -1.419 2.481 H23A 410 53 410 H24 H24 H 0 1 N N N 47.222 6.342 3.946 7.629 -0.619 -0.349 H24 410 54 410 H24A H24A H 0 0 N N N 48.659 5.430 4.554 8.382 -1.904 0.625 H24A 410 55 410 H25 H25 H 0 1 N N N 48.689 7.876 5.115 6.720 -2.845 -0.957 H25 410 56 410 H25A H25A H 0 0 N N N 50.106 7.309 4.113 6.211 -3.097 0.730 H25A 410 57 410 H26 H26 H 0 1 N N N 49.450 9.417 3.234 4.320 -2.296 -0.659 H26 410 58 410 H26A H26A H 0 0 N N N 47.693 8.918 3.226 5.256 -0.848 -1.099 H26A 410 59 # 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 410 C2 C1 DOUB Y N 1 410 C1 C6 SING Y N 2 410 C1 H1 SING N N 3 410 C2 C3 SING Y N 4 410 C2 H2 SING N N 5 410 C3 C4 DOUB Y N 6 410 C3 H3 SING N N 7 410 C4 C5 SING Y N 8 410 C4 C7 SING N N 9 410 C6 C5 DOUB Y N 10 410 C5 H5 SING N N 11 410 C6 H6 SING N N 12 410 C7 O1 DOUB N N 13 410 C7 N1 SING N N 14 410 C8 N1 SING N N 15 410 N1 C21 SING N N 16 410 C9 C8 DOUB Y N 17 410 C8 C13 SING Y N 18 410 C9 C10 SING Y N 19 410 C9 H9 SING N N 20 410 C10 C11 DOUB Y N 21 410 C10 H10 SING N N 22 410 C11 C12 SING Y N 23 410 C11 H11 SING N N 24 410 C13 C12 DOUB Y N 25 410 C12 C14 SING Y N 26 410 C13 H13 SING N N 27 410 S1 C14 SING Y N 28 410 C14 C15 DOUB Y N 29 410 C15 C16 SING Y N 30 410 C15 BR1 SING N N 31 410 C17 C16 DOUB Y N 32 410 C16 O4 SING N N 33 410 S1 C17 SING Y N 34 410 C18 C17 SING N N 35 410 O2 C18 DOUB N N 36 410 C18 O3 SING N N 37 410 O3 HO3 SING N N 38 410 C19 O4 SING N N 39 410 C19 C20 SING N N 40 410 C19 H19 SING N N 41 410 C19 H19A SING N N 42 410 C20 O5 DOUB N N 43 410 C20 O6 SING N N 44 410 O6 HO6 SING N N 45 410 C22 C21 SING N N 46 410 C21 C26 SING N N 47 410 C21 H21 SING N N 48 410 C22 C23 SING N N 49 410 C22 H22 SING N N 50 410 C22 H22A SING N N 51 410 C23 C24 SING N N 52 410 C23 H23 SING N N 53 410 C23 H23A SING N N 54 410 C24 C25 SING N N 55 410 C24 H24 SING N N 56 410 C24 H24A SING N N 57 410 C26 C25 SING N N 58 410 C25 H25 SING N N 59 410 C25 H25A SING N N 60 410 C26 H26 SING N N 61 410 C26 H26A SING N N 62 # 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 410 SMILES ACDLabs 10.04 "O=C(c1ccccc1)N(c2cccc(c2)c3sc(c(OCC(=O)O)c3Br)C(=O)O)C4CCCCC4" 410 SMILES_CANONICAL CACTVS 3.341 "OC(=O)COc1c(Br)c(sc1C(O)=O)c2cccc(c2)N(C3CCCCC3)C(=O)c4ccccc4" 410 SMILES CACTVS 3.341 "OC(=O)COc1c(Br)c(sc1C(O)=O)c2cccc(c2)N(C3CCCCC3)C(=O)c4ccccc4" 410 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(=O)N(c2cccc(c2)c3c(c(c(s3)C(=O)O)OCC(=O)O)Br)C4CCCCC4" 410 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(=O)N(c2cccc(c2)c3c(c(c(s3)C(=O)O)OCC(=O)O)Br)C4CCCCC4" 410 InChI InChI 1.03 "InChI=1S/C26H24BrNO6S/c27-21-22(34-15-20(29)30)24(26(32)33)35-23(21)17-10-7-13-19(14-17)28(18-11-5-2-6-12-18)25(31)16-8-3-1-4-9-16/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15H2,(H,29,30)(H,32,33)" 410 InChIKey InChI 1.03 NXCMIBOFUBPJDM-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 410 "SYSTEMATIC NAME" ACDLabs 10.04 "4-bromo-3-(carboxymethoxy)-5-{3-[cyclohexyl(phenylcarbonyl)amino]phenyl}thiophene-2-carboxylic acid" 410 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-bromo-3-(carboxymethyloxy)-5-[3-(cyclohexyl-(phenylcarbonyl)amino)phenyl]thiophene-2-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 410 "Create component" 2008-04-22 PDBJ 410 "Modify aromatic_flag" 2011-06-04 RCSB 410 "Modify descriptor" 2011-06-04 RCSB #