data_5X3 # _chem_comp.id 5X3 _chem_comp.name "5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1~{H}-indol-2-yl]carbonylsulfamoyl]furan-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H28 Cl2 N4 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-17 _chem_comp.pdbx_modified_date 2016-02-26 _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 659.537 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5X3 _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 5FDR _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 5X3 C10 C1 C 0 1 N N N 39.678 -0.544 20.046 1.235 -1.574 1.041 C10 5X3 1 5X3 N12 N1 N 0 1 Y N N 37.298 -0.017 20.627 3.229 -0.147 0.398 N12 5X3 2 5X3 C13 C2 C 0 1 Y N N 36.328 0.873 20.326 3.507 1.192 0.274 C13 5X3 3 5X3 C15 C3 C 0 1 Y N N 35.985 2.784 18.921 2.338 3.301 0.576 C15 5X3 4 5X3 C17 C4 C 0 1 Y N N 34.186 2.004 20.314 4.624 3.291 -0.130 C17 5X3 5 5X3 C20 C5 C 0 1 Y N N 34.440 0.010 21.775 5.898 1.176 -0.464 C20 5X3 6 5X3 C21 C6 C 0 1 Y N N 34.125 -1.339 21.427 6.900 0.816 0.390 C21 5X3 7 5X3 C22 C7 C 0 1 N N N 34.343 -1.999 20.051 6.943 1.078 1.873 C22 5X3 8 5X3 C26 C8 C 0 1 N N N 34.160 1.401 23.982 5.449 0.921 -3.009 C26 5X3 9 5X3 C28 C9 C 0 1 N N N 39.235 2.006 18.156 -0.063 1.223 1.366 C28 5X3 10 5X3 O01 O1 O 0 1 N N N 40.881 -7.064 15.816 -4.050 -4.150 -2.317 O01 5X3 11 5X3 C02 C10 C 0 1 N N N 41.264 -6.595 16.920 -3.522 -3.846 -1.264 C02 5X3 12 5X3 C03 C11 C 0 1 Y N N 40.533 -5.513 17.623 -2.110 -4.162 -1.035 C03 5X3 13 5X3 C04 C12 C 0 1 Y N N 39.352 -4.890 17.224 -1.273 -4.786 -1.916 C04 5X3 14 5X3 C05 C13 C 0 1 Y N N 39.101 -3.938 18.257 -0.023 -4.881 -1.287 C05 5X3 15 5X3 C06 C14 C 0 1 Y N N 40.158 -4.078 19.183 -0.149 -4.318 -0.064 C06 5X3 16 5X3 S07 S1 S 0 1 N N N 40.347 -3.139 20.690 1.133 -4.176 1.137 S07 5X3 17 5X3 O08 O2 O 0 1 N N N 39.907 -3.938 21.776 2.077 -5.195 0.838 O08 5X3 18 5X3 N09 N2 N 0 1 N N N 39.369 -1.840 20.492 1.900 -2.734 0.867 N09 5X3 19 5X3 C11 C15 C 0 1 Y N N 38.419 0.283 19.958 1.916 -0.294 0.802 C11 5X3 20 5X3 C14 C16 C 0 1 Y N N 36.821 1.766 19.399 2.339 1.899 0.615 C14 5X3 21 5X3 C16 C17 C 0 1 Y N N 34.657 2.904 19.379 3.465 3.976 0.208 C16 5X3 22 5X3 CL2 CL1 CL 0 0 N N N 32.536 2.121 20.902 6.044 4.175 -0.593 CL2 5X3 23 5X3 C19 C18 C 0 1 Y N N 35.010 1.005 20.800 4.656 1.903 -0.101 C19 5X3 24 5X3 N23 N3 N 0 1 Y N N 33.625 -1.901 22.510 7.845 0.181 -0.335 N23 5X3 25 5X3 N24 N4 N 0 1 Y N N 33.576 -1.037 23.506 7.422 0.146 -1.669 N24 5X3 26 5X3 C25 C19 C 0 1 Y N N 34.051 0.147 23.136 6.260 0.738 -1.753 C25 5X3 27 5X3 C27 C20 C 0 1 Y N N 38.212 1.370 19.134 1.354 0.936 0.943 C27 5X3 28 5X3 C29 C21 C 0 1 N N N 40.026 3.100 18.831 -0.963 1.280 0.130 C29 5X3 29 5X3 C30 C22 C 0 1 N N N 39.131 4.372 18.854 -2.402 1.571 0.560 C30 5X3 30 5X3 O31 O3 O 0 1 N N N 38.565 4.591 17.542 -3.243 1.625 -0.594 O31 5X3 31 5X3 C32 C23 C 0 1 Y N N 37.967 5.889 17.463 -4.562 1.876 -0.386 C32 5X3 32 5X3 C33 C24 C 0 1 Y N N 37.757 6.623 18.637 -5.435 1.942 -1.462 C33 5X3 33 5X3 C34 C25 C 0 1 Y N N 37.170 7.871 18.591 -6.776 2.198 -1.248 C34 5X3 34 5X3 C35 C26 C 0 1 N N N 36.904 8.713 19.869 -7.725 2.269 -2.416 C35 5X3 35 5X3 C36 C27 C 0 1 Y N N 37.600 6.424 16.228 -5.038 2.062 0.904 C36 5X3 36 5X3 C37 C28 C 0 1 Y N N 37.018 7.692 16.179 -6.380 2.317 1.114 C37 5X3 37 5X3 C38 C29 C 0 1 N N N 36.613 8.282 14.844 -6.898 2.519 2.515 C38 5X3 38 5X3 C39 C30 C 0 1 Y N N 36.804 8.405 17.363 -7.248 2.388 0.039 C39 5X3 39 5X3 CL CL2 CL 0 0 N N N 36.088 9.967 17.380 -8.933 2.709 0.305 CL 5X3 40 5X3 O41 O4 O 0 1 N N N 40.785 -0.117 19.751 0.070 -1.588 1.391 O41 5X3 41 5X3 O42 O5 O 0 1 N N N 41.667 -2.815 21.030 0.489 -4.059 2.398 O42 5X3 42 5X3 O43 O6 O 0 1 Y N N 40.965 -5.011 18.767 -1.406 -3.882 0.082 O43 5X3 43 5X3 O44 O7 O 0 1 N N N 42.284 -7.019 17.492 -4.237 -3.219 -0.308 O44 5X3 44 5X3 H1 H1 H 0 1 N N N 37.195 -0.787 21.257 3.851 -0.871 0.226 H1 5X3 45 5X3 H2 H2 H 0 1 N N N 36.363 3.486 18.192 1.443 3.847 0.835 H2 5X3 46 5X3 H3 H3 H 0 1 N N N 35.346 -2.450 20.015 6.484 0.244 2.403 H3 5X3 47 5X3 H4 H4 H 0 1 N N N 33.584 -2.780 19.895 7.980 1.186 2.193 H4 5X3 48 5X3 H5 H5 H 0 1 N N N 34.254 -1.238 19.261 6.397 1.995 2.096 H5 5X3 49 5X3 H6 H6 H 0 1 N N N 33.777 1.197 24.993 5.723 1.862 -3.485 H6 5X3 50 5X3 H7 H7 H 0 1 N N N 35.214 1.710 24.045 5.648 0.096 -3.694 H7 5X3 51 5X3 H8 H8 H 0 1 N N N 33.569 2.206 23.522 4.388 0.936 -2.758 H8 5X3 52 5X3 H9 H9 H 0 1 N N N 38.694 2.431 17.297 -0.410 0.433 2.032 H9 5X3 53 5X3 H10 H10 H 0 1 N N N 39.927 1.227 17.804 -0.100 2.180 1.887 H10 5X3 54 5X3 H11 H11 H 0 1 N N N 38.764 -5.083 16.339 -1.525 -5.138 -2.906 H11 5X3 55 5X3 H12 H12 H 0 1 N N N 38.271 -3.250 18.318 0.872 -5.321 -1.701 H12 5X3 56 5X3 H13 H13 H 0 1 N N N 38.408 -1.992 20.723 2.827 -2.723 0.585 H13 5X3 57 5X3 H14 H14 H 0 1 N N N 34.017 3.689 19.004 3.456 5.056 0.180 H14 5X3 58 5X3 H15 H15 H 0 1 N N N 33.324 -2.853 22.569 8.674 -0.186 0.009 H15 5X3 59 5X3 H16 H16 H 0 1 N N N 40.281 2.801 19.858 -0.616 2.070 -0.536 H16 5X3 60 5X3 H17 H17 H 0 1 N N N 40.949 3.300 18.267 -0.926 0.323 -0.391 H17 5X3 61 5X3 H18 H18 H 0 1 N N N 39.740 5.243 19.140 -2.749 0.781 1.226 H18 5X3 62 5X3 H19 H19 H 0 1 N N N 38.320 4.236 19.584 -2.439 2.528 1.081 H19 5X3 63 5X3 H20 H20 H 0 1 N N N 38.057 6.208 19.588 -5.067 1.793 -2.466 H20 5X3 64 5X3 H21 H21 H 0 1 N N N 35.904 8.477 20.263 -8.132 1.278 -2.614 H21 5X3 65 5X3 H22 H22 H 0 1 N N N 37.663 8.475 20.629 -8.538 2.956 -2.183 H22 5X3 66 5X3 H23 H23 H 0 1 N N N 36.957 9.783 19.620 -7.190 2.625 -3.297 H23 5X3 67 5X3 H24 H24 H 0 1 N N N 37.764 5.863 15.320 -4.361 2.006 1.743 H24 5X3 68 5X3 H25 H25 H 0 1 N N N 35.576 7.994 14.615 -6.843 3.577 2.774 H25 5X3 69 5X3 H26 H26 H 0 1 N N N 36.687 9.379 14.890 -7.934 2.185 2.571 H26 5X3 70 5X3 H27 H27 H 0 1 N N N 37.282 7.902 14.057 -6.291 1.942 3.213 H27 5X3 71 5X3 H28 H28 H 0 1 N N N 42.678 -7.708 16.969 -5.165 -3.032 -0.505 H28 5X3 72 # 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 5X3 C38 C37 SING N N 1 5X3 O01 C02 DOUB N N 2 5X3 C37 C36 DOUB Y N 3 5X3 C37 C39 SING Y N 4 5X3 C36 C32 SING Y N 5 5X3 C02 O44 SING N N 6 5X3 C02 C03 SING N N 7 5X3 C04 C03 DOUB Y N 8 5X3 C04 C05 SING Y N 9 5X3 C39 CL SING N N 10 5X3 C39 C34 DOUB Y N 11 5X3 C32 O31 SING N N 12 5X3 C32 C33 DOUB Y N 13 5X3 O31 C30 SING N N 14 5X3 C03 O43 SING Y N 15 5X3 C28 C29 SING N N 16 5X3 C28 C27 SING N N 17 5X3 C05 C06 DOUB Y N 18 5X3 C34 C33 SING Y N 19 5X3 C34 C35 SING N N 20 5X3 O43 C06 SING Y N 21 5X3 C29 C30 SING N N 22 5X3 C15 C16 DOUB Y N 23 5X3 C15 C14 SING Y N 24 5X3 C27 C14 SING Y N 25 5X3 C27 C11 DOUB Y N 26 5X3 C06 S07 SING N N 27 5X3 C16 C17 SING Y N 28 5X3 C14 C13 DOUB Y N 29 5X3 O41 C10 DOUB N N 30 5X3 C11 C10 SING N N 31 5X3 C11 N12 SING Y N 32 5X3 C10 N09 SING N N 33 5X3 C22 C21 SING N N 34 5X3 C17 C19 DOUB Y N 35 5X3 C17 CL2 SING N N 36 5X3 C13 N12 SING Y N 37 5X3 C13 C19 SING Y N 38 5X3 N09 S07 SING N N 39 5X3 S07 O42 DOUB N N 40 5X3 S07 O08 DOUB N N 41 5X3 C19 C20 SING N N 42 5X3 C21 C20 DOUB Y N 43 5X3 C21 N23 SING Y N 44 5X3 C20 C25 SING Y N 45 5X3 N23 N24 SING Y N 46 5X3 C25 N24 DOUB Y N 47 5X3 C25 C26 SING N N 48 5X3 N12 H1 SING N N 49 5X3 C15 H2 SING N N 50 5X3 C22 H3 SING N N 51 5X3 C22 H4 SING N N 52 5X3 C22 H5 SING N N 53 5X3 C26 H6 SING N N 54 5X3 C26 H7 SING N N 55 5X3 C26 H8 SING N N 56 5X3 C28 H9 SING N N 57 5X3 C28 H10 SING N N 58 5X3 C04 H11 SING N N 59 5X3 C05 H12 SING N N 60 5X3 N09 H13 SING N N 61 5X3 C16 H14 SING N N 62 5X3 N23 H15 SING N N 63 5X3 C29 H16 SING N N 64 5X3 C29 H17 SING N N 65 5X3 C30 H18 SING N N 66 5X3 C30 H19 SING N N 67 5X3 C33 H20 SING N N 68 5X3 C35 H21 SING N N 69 5X3 C35 H22 SING N N 70 5X3 C35 H23 SING N N 71 5X3 C36 H24 SING N N 72 5X3 C38 H25 SING N N 73 5X3 C38 H26 SING N N 74 5X3 C38 H27 SING N N 75 5X3 O44 H28 SING N N 76 # 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 5X3 InChI InChI 1.03 "InChI=1S/C30H28Cl2N4O7S/c1-14-12-18(13-15(2)26(14)32)42-11-5-6-19-20-7-8-21(31)25(24-16(3)34-35-17(24)4)27(20)33-28(19)29(37)36-44(40,41)23-10-9-22(43-23)30(38)39/h7-10,12-13,33H,5-6,11H2,1-4H3,(H,34,35)(H,36,37)(H,38,39)" 5X3 InChIKey InChI 1.03 KTNNYAXNCQVPIU-UHFFFAOYSA-N 5X3 SMILES_CANONICAL CACTVS 3.385 "Cc1[nH]nc(C)c1c2c(Cl)ccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c([nH]c23)C(=O)N[S](=O)(=O)c5oc(cc5)C(O)=O" 5X3 SMILES CACTVS 3.385 "Cc1[nH]nc(C)c1c2c(Cl)ccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c([nH]c23)C(=O)N[S](=O)(=O)c5oc(cc5)C(O)=O" 5X3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3[nH]c2C(=O)NS(=O)(=O)c4ccc(o4)C(=O)O)c5c([nH]nc5C)C)Cl" 5X3 SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3[nH]c2C(=O)NS(=O)(=O)c4ccc(o4)C(=O)O)c5c([nH]nc5C)C)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 5X3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1~{H}-indol-2-yl]carbonylsulfamoyl]furan-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 5X3 "Create component" 2015-12-17 RCSB 5X3 "Initial release" 2016-03-02 RCSB #