data_Q8P # _chem_comp.id Q8P _chem_comp.name "4-{[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonyl]amino}-1-cyclopentyl-N-methyl-1H-imidazole-2-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 Br Cl N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-03 _chem_comp.pdbx_modified_date 2020-04-10 _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 477.761 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q8P _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 6UIF _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 Q8P C10 C1 C 0 1 N N N -3.369 -44.653 -12.824 6.655 -0.953 -0.944 C10 Q8P 1 Q8P C13 C2 C 0 1 N N N -1.406 -45.403 -11.516 4.523 -0.509 -2.043 C13 Q8P 2 Q8P C15 C3 C 0 1 N N N -3.599 -46.035 -7.754 2.391 2.285 0.249 C15 Q8P 3 Q8P C01 C4 C 0 1 Y N N -7.510 -40.456 -6.330 -3.227 -0.128 -1.368 C01 Q8P 4 Q8P C02 C5 C 0 1 Y N N -7.441 -40.584 -7.717 -2.905 0.695 -0.304 C02 Q8P 5 Q8P C03 C6 C 0 1 Y N N -6.219 -40.509 -8.386 -2.159 0.204 0.752 C03 Q8P 6 Q8P C04 C7 C 0 1 Y N N -5.037 -40.292 -7.673 -1.735 -1.111 0.748 C04 Q8P 7 Q8P C05 C8 C 0 1 Y N N -5.113 -40.165 -6.281 -2.056 -1.939 -0.317 C05 Q8P 8 Q8P C06 C9 C 0 1 Y N N -6.343 -40.245 -5.611 -2.804 -1.444 -1.377 C06 Q8P 9 Q8P C07 C10 C 0 1 Y N N -2.443 -43.176 -9.664 2.745 -1.320 0.372 C07 Q8P 10 Q8P C08 C11 C 0 1 Y N N -2.675 -42.657 -8.433 1.543 -1.123 0.981 C08 Q8P 11 Q8P C09 C12 C 0 1 Y N N -3.169 -44.722 -8.275 2.292 0.826 0.425 C09 Q8P 12 Q8P C11 C13 C 0 1 N N N -3.884 -45.425 -11.609 5.665 -0.432 0.112 C11 Q8P 13 Q8P C12 C14 C 0 1 N N N -2.684 -45.513 -10.660 4.484 0.191 -0.661 C12 Q8P 14 Q8P C14 C15 C 0 1 N N N -1.836 -44.733 -12.825 6.042 -0.629 -2.322 C14 Q8P 15 Q8P C16 C16 C 0 1 N N N -3.837 -47.485 -5.735 1.502 4.538 0.518 C16 Q8P 16 Q8P N01 N1 N 0 1 N N N -2.494 -41.364 -7.952 0.711 -2.126 1.499 N01 Q8P 17 Q8P N02 N2 N 0 1 Y N N -2.768 -44.492 -9.582 3.219 -0.092 0.021 N02 Q8P 18 Q8P N03 N3 N 0 1 Y N N -3.107 -43.584 -7.571 1.293 0.186 0.999 N03 Q8P 19 Q8P N04 N4 N 0 1 N N N -3.462 -46.237 -6.411 1.403 3.087 0.693 N04 Q8P 20 Q8P O01 O1 O 0 1 N N N -3.986 -39.957 -5.529 -1.639 -3.233 -0.324 O01 Q8P 21 Q8P O02 O2 O 0 1 N N N -3.691 -40.389 -9.963 -0.590 -0.647 2.986 O02 Q8P 22 Q8P O03 O3 O 0 1 N N N -2.891 -38.948 -8.181 -1.395 -2.959 2.482 O03 Q8P 23 Q8P O04 O4 O 0 1 N N N -4.065 -46.974 -8.394 3.365 2.767 -0.299 O04 Q8P 24 Q8P S01 S1 S 0 1 N N N -3.480 -40.183 -8.580 -0.785 -1.735 2.094 S01 Q8P 25 Q8P BR1 BR1 BR 0 0 N N N -8.996 -40.870 -8.722 -3.484 2.495 -0.295 BR1 Q8P 26 Q8P CL1 CL1 CL 0 0 N N N -6.419 -40.090 -3.887 -3.215 -2.480 -2.708 CL1 Q8P 27 Q8P H1 H1 H 0 1 N N N -3.687 -43.602 -12.760 7.616 -0.449 -0.836 H1 Q8P 28 Q8P H2 H2 H 0 1 N N N -3.766 -45.101 -13.747 6.784 -2.030 -0.836 H2 Q8P 29 Q8P H3 H3 H 0 1 N N N -0.991 -46.402 -11.715 4.061 -1.494 -1.990 H3 Q8P 30 Q8P H4 H4 H 0 1 N N N -0.652 -44.789 -11.001 4.035 0.105 -2.800 H4 Q8P 31 Q8P H5 H5 H 0 1 N N N -8.461 -40.520 -5.822 -3.813 0.256 -2.190 H5 Q8P 32 Q8P H6 H6 H 0 1 N N N -6.186 -40.619 -9.460 -1.909 0.849 1.582 H6 Q8P 33 Q8P H7 H7 H 0 1 N N N -2.075 -42.650 -10.533 3.233 -2.269 0.204 H7 Q8P 34 Q8P H8 H8 H 0 1 N N N -4.716 -44.886 -11.132 5.312 -1.256 0.732 H8 Q8P 35 Q8P H9 H9 H 0 1 N N N -4.219 -46.431 -11.903 6.145 0.325 0.733 H9 Q8P 36 Q8P H10 H10 H 0 1 N N N -2.693 -46.510 -10.196 4.626 1.266 -0.774 H10 Q8P 37 Q8P H11 H11 H 0 1 N N N -1.492 -45.330 -13.683 6.435 0.314 -2.703 H11 Q8P 38 Q8P H12 H12 H 0 1 N N N -1.408 -43.722 -12.887 6.237 -1.437 -3.026 H12 Q8P 39 Q8P H13 H13 H 0 1 N N N -3.630 -47.396 -4.658 0.617 5.016 0.937 H13 Q8P 40 Q8P H14 H14 H 0 1 N N N -4.909 -47.676 -5.887 2.391 4.906 1.031 H14 Q8P 41 Q8P H15 H15 H 0 1 N N N -3.253 -48.318 -6.153 1.572 4.771 -0.544 H15 Q8P 42 Q8P H16 H16 H 0 1 N N N -1.548 -41.101 -8.142 1.011 -3.048 1.510 H16 Q8P 43 Q8P H17 H17 H 0 1 N N N -3.086 -45.494 -5.857 0.627 2.703 1.130 H17 Q8P 44 Q8P H18 H18 H 0 1 N N N -4.224 -39.896 -4.611 -2.293 -3.859 0.014 H18 Q8P 45 # # 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 Q8P C14 C10 SING N N 1 Q8P C14 C13 SING N N 2 Q8P C10 C11 SING N N 3 Q8P C11 C12 SING N N 4 Q8P C13 C12 SING N N 5 Q8P C12 N02 SING N N 6 Q8P O02 S01 DOUB N N 7 Q8P C07 N02 SING Y N 8 Q8P C07 C08 DOUB Y N 9 Q8P N02 C09 SING Y N 10 Q8P BR1 C02 SING N N 11 Q8P S01 O03 DOUB N N 12 Q8P S01 N01 SING N N 13 Q8P S01 C04 SING N N 14 Q8P C08 N01 SING N N 15 Q8P C08 N03 SING Y N 16 Q8P O04 C15 DOUB N N 17 Q8P C03 C02 DOUB Y N 18 Q8P C03 C04 SING Y N 19 Q8P C09 C15 SING N N 20 Q8P C09 N03 DOUB Y N 21 Q8P C15 N04 SING N N 22 Q8P C02 C01 SING Y N 23 Q8P C04 C05 DOUB Y N 24 Q8P N04 C16 SING N N 25 Q8P C01 C06 DOUB Y N 26 Q8P C05 C06 SING Y N 27 Q8P C05 O01 SING N N 28 Q8P C06 CL1 SING N N 29 Q8P C10 H1 SING N N 30 Q8P C10 H2 SING N N 31 Q8P C13 H3 SING N N 32 Q8P C13 H4 SING N N 33 Q8P C01 H5 SING N N 34 Q8P C03 H6 SING N N 35 Q8P C07 H7 SING N N 36 Q8P C11 H8 SING N N 37 Q8P C11 H9 SING N N 38 Q8P C12 H10 SING N N 39 Q8P C14 H11 SING N N 40 Q8P C14 H12 SING N N 41 Q8P C16 H13 SING N N 42 Q8P C16 H14 SING N N 43 Q8P C16 H15 SING N N 44 Q8P N01 H16 SING N N 45 Q8P N04 H17 SING N N 46 Q8P O01 H18 SING N N 47 # # 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 Q8P SMILES ACDLabs 12.01 "C1CC(CC1)n3cc(NS(c2cc(cc(c2O)Cl)Br)(=O)=O)nc3C(NC)=O" Q8P InChI InChI 1.03 "InChI=1S/C16H18BrClN4O4S/c1-19-16(24)15-20-13(8-22(15)10-4-2-3-5-10)21-27(25,26)12-7-9(17)6-11(18)14(12)23/h6-8,10,21,23H,2-5H2,1H3,(H,19,24)" Q8P InChIKey InChI 1.03 KXQTXSQWNIVQDX-UHFFFAOYSA-N Q8P SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1nc(N[S](=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C3CCCC3" Q8P SMILES CACTVS 3.385 "CNC(=O)c1nc(N[S](=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C3CCCC3" Q8P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1nc(cn1C2CCCC2)NS(=O)(=O)c3cc(cc(c3O)Cl)Br" Q8P SMILES "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1nc(cn1C2CCCC2)NS(=O)(=O)c3cc(cc(c3O)Cl)Br" # # 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 Q8P "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonyl]amino}-1-cyclopentyl-N-methyl-1H-imidazole-2-carboxamide" Q8P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(5-bromanyl-3-chloranyl-2-oxidanyl-phenyl)sulfonylamino]-1-cyclopentyl-~{N}-methyl-imidazole-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 Q8P "Create component" 2019-10-03 RCSB Q8P "Initial release" 2020-04-15 RCSB ##