data_6Q8 # _chem_comp.id 6Q8 _chem_comp.name "~{N}-(4-fluorophenyl)-4-(2~{H}-indazol-6-ylsulfamoyl)-3,5-dimethyl-1~{H}-pyrrole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H18 F N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-23 _chem_comp.pdbx_modified_date 2016-10-14 _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 427.452 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6Q8 _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 5K4Z _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 6Q8 C13 C1 C 0 1 Y N N 37.717 71.018 -5.409 -4.902 -0.958 -1.115 C13 6Q8 1 6Q8 C15 C2 C 0 1 Y N N 39.082 69.126 -4.229 -5.156 -3.479 -0.635 C15 6Q8 2 6Q8 C20 C3 C 0 1 N N N 39.275 75.963 -6.681 0.513 2.158 1.755 C20 6Q8 3 6Q8 C21 C4 C 0 1 N N N 41.747 76.825 -4.717 2.513 0.420 0.067 C21 6Q8 4 6Q8 C24 C5 C 0 1 Y N N 42.938 78.010 -2.974 4.619 -0.565 -0.438 C24 6Q8 5 6Q8 C26 C6 C 0 1 Y N N 43.283 80.095 -1.857 6.342 -0.934 1.189 C26 6Q8 6 6Q8 C28 C7 C 0 1 Y N N 42.442 78.201 -0.635 6.888 -0.882 -1.147 C28 6Q8 7 6Q8 C01 C8 C 0 1 N N N 43.611 73.493 -7.948 -1.805 0.650 -2.523 C01 6Q8 8 6Q8 C02 C9 C 0 1 Y N N 42.601 74.396 -7.267 -0.769 0.851 -1.447 C02 6Q8 9 6Q8 N03 N1 N 0 1 Y N N 42.883 75.194 -6.229 0.490 0.350 -1.461 N03 6Q8 10 6Q8 C04 C10 C 0 1 Y N N 41.778 75.872 -5.878 1.135 0.747 -0.311 C04 6Q8 11 6Q8 C05 C11 C 0 1 Y N N 40.720 75.486 -6.695 0.248 1.508 0.421 C05 6Q8 12 6Q8 C06 C12 C 0 1 Y N N 41.254 74.564 -7.582 -0.943 1.568 -0.310 C06 6Q8 13 6Q8 S07 S1 S 0 1 N N N 40.326 73.753 -8.858 -2.410 2.421 0.164 S07 6Q8 14 6Q8 O08 O1 O 0 1 N N N 41.127 72.750 -9.511 -1.995 3.516 0.969 O08 6Q8 15 6Q8 O09 O2 O 0 1 N N N 40.004 74.670 -9.924 -3.185 2.574 -1.017 O09 6Q8 16 6Q8 N10 N2 N 0 1 N N N 38.952 73.121 -8.212 -3.266 1.409 1.157 N10 6Q8 17 6Q8 C11 C13 C 0 1 Y N N 38.944 72.123 -7.189 -3.763 0.201 0.662 C11 6Q8 18 6Q8 C12 C14 C 0 1 Y N N 37.785 71.974 -6.419 -4.406 0.186 -0.585 C12 6Q8 19 6Q8 C14 C15 C 0 1 Y N N 38.834 70.180 -5.162 -4.775 -2.170 -0.403 C14 6Q8 20 6Q8 N16 N3 N 0 1 Y N N 40.335 68.676 -4.439 -4.760 -4.215 0.412 N16 6Q8 21 6Q8 N17 N4 N 0 1 Y N N 40.892 69.391 -5.453 -4.112 -3.403 1.349 N17 6Q8 22 6Q8 C18 C16 C 0 1 Y N N 39.980 70.322 -5.911 -4.096 -2.160 0.902 C18 6Q8 23 6Q8 C19 C17 C 0 1 Y N N 40.049 71.309 -6.945 -3.597 -0.936 1.395 C19 6Q8 24 6Q8 O22 O3 O 0 1 N N N 40.693 77.248 -4.289 2.971 0.833 1.116 O22 6Q8 25 6Q8 N23 N5 N 0 1 N N N 42.969 77.173 -4.105 3.273 -0.338 -0.748 N23 6Q8 26 6Q8 C25 C18 C 0 1 Y N N 43.339 79.337 -3.018 5.014 -0.704 0.886 C25 6Q8 27 6Q8 C27 C19 C 0 1 Y N N 42.837 79.531 -0.668 7.279 -1.026 0.173 C27 6Q8 28 6Q8 C29 C20 C 0 1 Y N N 42.492 77.439 -1.787 5.561 -0.658 -1.455 C29 6Q8 29 6Q8 F F1 F 0 1 N N N 42.786 80.268 0.456 8.577 -1.255 0.472 F 6Q8 30 6Q8 H1 H1 H 0 1 N N N 36.819 70.915 -4.817 -5.397 -0.941 -2.075 H1 6Q8 31 6Q8 H2 H2 H 0 1 N N N 38.389 68.756 -3.488 -5.680 -3.843 -1.506 H2 6Q8 32 6Q8 H3 H3 H 0 1 N N N 38.681 75.316 -6.018 0.909 3.161 1.598 H3 6Q8 33 6Q8 H4 H4 H 0 1 N N N 39.235 76.999 -6.314 -0.416 2.218 2.321 H4 6Q8 34 6Q8 H5 H5 H 0 1 N N N 38.864 75.919 -7.701 1.239 1.564 2.310 H5 6Q8 35 6Q8 H6 H6 H 0 1 N N N 43.588 81.131 -1.878 6.649 -1.046 2.218 H6 6Q8 36 6Q8 H7 H7 H 0 1 N N N 42.096 77.762 0.289 7.621 -0.954 -1.938 H7 6Q8 37 6Q8 H8 H8 H 0 1 N N N 44.101 74.041 -8.766 -2.387 -0.246 -2.303 H8 6Q8 38 6Q8 H9 H9 H 0 1 N N N 44.368 73.172 -7.217 -2.468 1.514 -2.556 H9 6Q8 39 6Q8 H10 H10 H 0 1 N N N 43.097 72.610 -8.355 -1.310 0.534 -3.487 H10 6Q8 40 6Q8 H11 H11 H 0 1 N N N 43.776 75.273 -5.785 0.873 -0.198 -2.164 H11 6Q8 41 6Q8 H12 H12 H 0 1 N N N 38.444 73.897 -7.839 -3.421 1.655 2.082 H12 6Q8 42 6Q8 H13 H13 H 0 1 N N N 36.932 72.609 -6.611 -4.508 1.110 -1.136 H13 6Q8 43 6Q8 H14 H14 H 0 1 N N N 40.781 67.938 -3.933 -4.901 -5.170 0.506 H14 6Q8 44 6Q8 H15 H15 H 0 1 N N N 40.949 71.422 -7.531 -3.099 -0.898 2.352 H15 6Q8 45 6Q8 H16 H16 H 0 1 N N N 43.837 76.833 -4.466 2.888 -0.727 -1.548 H16 6Q8 46 6Q8 H17 H17 H 0 1 N N N 43.689 79.774 -3.942 4.284 -0.633 1.678 H17 6Q8 47 6Q8 H18 H18 H 0 1 N N N 42.186 76.404 -1.765 5.255 -0.554 -2.486 H18 6Q8 48 # 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 6Q8 O09 S07 DOUB N N 1 6Q8 O08 S07 DOUB N N 2 6Q8 S07 N10 SING N N 3 6Q8 S07 C06 SING N N 4 6Q8 N10 C11 SING N N 5 6Q8 C01 C02 SING N N 6 6Q8 C06 C02 DOUB Y N 7 6Q8 C06 C05 SING Y N 8 6Q8 C02 N03 SING Y N 9 6Q8 C11 C19 DOUB Y N 10 6Q8 C11 C12 SING Y N 11 6Q8 C19 C18 SING Y N 12 6Q8 C05 C20 SING N N 13 6Q8 C05 C04 DOUB Y N 14 6Q8 C12 C13 DOUB Y N 15 6Q8 N03 C04 SING Y N 16 6Q8 C18 N17 DOUB Y N 17 6Q8 C18 C14 SING Y N 18 6Q8 C04 C21 SING N N 19 6Q8 N17 N16 SING Y N 20 6Q8 C13 C14 SING Y N 21 6Q8 C14 C15 DOUB Y N 22 6Q8 C21 O22 DOUB N N 23 6Q8 C21 N23 SING N N 24 6Q8 N16 C15 SING Y N 25 6Q8 N23 C24 SING N N 26 6Q8 C25 C24 DOUB Y N 27 6Q8 C25 C26 SING Y N 28 6Q8 C24 C29 SING Y N 29 6Q8 C26 C27 DOUB Y N 30 6Q8 C29 C28 DOUB Y N 31 6Q8 C27 C28 SING Y N 32 6Q8 C27 F SING N N 33 6Q8 C13 H1 SING N N 34 6Q8 C15 H2 SING N N 35 6Q8 C20 H3 SING N N 36 6Q8 C20 H4 SING N N 37 6Q8 C20 H5 SING N N 38 6Q8 C26 H6 SING N N 39 6Q8 C28 H7 SING N N 40 6Q8 C01 H8 SING N N 41 6Q8 C01 H9 SING N N 42 6Q8 C01 H10 SING N N 43 6Q8 N03 H11 SING N N 44 6Q8 N10 H12 SING N N 45 6Q8 C12 H13 SING N N 46 6Q8 N16 H14 SING N N 47 6Q8 C19 H15 SING N N 48 6Q8 N23 H16 SING N N 49 6Q8 C25 H17 SING N N 50 6Q8 C29 H18 SING N N 51 # 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 6Q8 InChI InChI 1.03 "InChI=1S/C20H18FN5O3S/c1-11-18(20(27)24-15-7-4-14(21)5-8-15)23-12(2)19(11)30(28,29)26-16-6-3-13-10-22-25-17(13)9-16/h3-10,23,26H,1-2H3,(H,22,25)(H,24,27)" 6Q8 InChIKey InChI 1.03 LWWWROAXBQFQIU-UHFFFAOYSA-N 6Q8 SMILES_CANONICAL CACTVS 3.385 "Cc1[nH]c(c(C)c1[S](=O)(=O)Nc2ccc3c[nH]nc3c2)C(=O)Nc4ccc(F)cc4" 6Q8 SMILES CACTVS 3.385 "Cc1[nH]c(c(C)c1[S](=O)(=O)Nc2ccc3c[nH]nc3c2)C(=O)Nc4ccc(F)cc4" 6Q8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1c(c([nH]c1C(=O)Nc2ccc(cc2)F)C)S(=O)(=O)Nc3ccc4c[nH]nc4c3" 6Q8 SMILES "OpenEye OEToolkits" 2.0.5 "Cc1c(c([nH]c1C(=O)Nc2ccc(cc2)F)C)S(=O)(=O)Nc3ccc4c[nH]nc4c3" # 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 6Q8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-(4-fluorophenyl)-4-(2~{H}-indazol-6-ylsulfamoyl)-3,5-dimethyl-1~{H}-pyrrole-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6Q8 "Create component" 2016-05-23 EBI 6Q8 "Other modification" 2016-06-02 RCSB 6Q8 "Initial release" 2016-10-19 RCSB #