data_LLS # _chem_comp.id LLS _chem_comp.name "(3~{S})-3-[1-[4,5-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-3-methyl-5-oxidanyl-pyrazol-4-yl]-3~{H}-2-benzofuran-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H12 Cl2 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-01 _chem_comp.pdbx_modified_date 2019-05-24 _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 415.230 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LLS _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 6O47 _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 LLS C10 C1 C 0 1 Y N N -37.995 -16.638 -3.882 4.422 -1.453 -0.039 C10 LLS 1 LLS C15 C2 C 0 1 N N N -40.408 -14.699 -5.610 3.300 3.727 0.277 C15 LLS 2 LLS C20 C3 C 0 1 Y N N -36.958 -9.023 -6.245 -3.188 1.630 -0.235 C20 LLS 3 LLS C21 C4 C 0 1 Y N N -37.087 -7.625 -6.122 -4.490 2.057 -0.456 C21 LLS 4 LLS C22 C5 C 0 1 Y N N -36.007 -6.794 -6.327 -5.523 1.143 -0.456 C22 LLS 5 LLS C02 C6 C 0 1 Y N N -36.998 -13.579 -6.341 1.303 0.631 0.464 C02 LLS 6 LLS C03 C7 C 0 1 Y N N -37.864 -14.600 -6.140 2.496 1.280 0.521 C03 LLS 7 LLS C04 C8 C 0 1 N N S -37.457 -16.070 -6.114 3.839 0.646 0.777 C04 LLS 8 LLS C05 C9 C 0 1 Y N N -38.365 -16.878 -5.142 4.288 -0.121 -0.441 C05 LLS 9 LLS C06 C10 C 0 1 Y N N -39.444 -17.747 -5.354 4.557 0.242 -1.740 C06 LLS 10 LLS C07 C11 C 0 1 Y N N -40.087 -18.331 -4.277 4.963 -0.715 -2.655 C07 LLS 11 LLS C08 C12 C 0 1 Y N N -39.688 -18.073 -2.991 5.098 -2.036 -2.268 C08 LLS 12 LLS C09 C13 C 0 1 Y N N -38.642 -17.216 -2.778 4.832 -2.412 -0.967 C09 LLS 13 LLS C11 C14 C 0 1 N N N -36.818 -15.708 -3.988 4.075 -1.535 1.392 C11 LLS 14 LLS C14 C15 C 0 1 Y N N -39.091 -14.024 -5.906 2.256 2.641 0.300 C14 LLS 15 LLS C18 C16 C 0 1 Y N N -37.135 -11.160 -6.382 -1.020 1.320 0.079 C18 LLS 16 LLS C23 C17 C 0 1 Y N N -34.793 -7.349 -6.677 -5.270 -0.204 -0.235 C23 LLS 17 LLS C25 C18 C 0 1 Y N N -34.703 -8.691 -6.802 -3.983 -0.647 -0.012 C25 LLS 18 LLS C27 C19 C 0 1 Y N N -35.783 -9.551 -6.592 -2.925 0.267 -0.017 C27 LLS 19 LLS N16 N1 N 0 1 Y N N -38.943 -12.729 -5.999 0.972 2.811 0.116 N16 LLS 20 LLS N17 N2 N 0 1 Y N N -37.671 -12.486 -6.276 0.342 1.563 0.213 N17 LLS 21 LLS N19 N3 N 0 1 Y N N -37.783 -10.048 -6.099 -1.964 2.272 -0.173 N19 LLS 22 LLS N28 N4 N 0 1 Y N N -35.895 -10.871 -6.649 -1.584 0.144 0.165 N28 LLS 23 LLS O01 O1 O 0 1 N N N -35.654 -13.696 -6.602 1.106 -0.703 0.622 O01 LLS 24 LLS O12 O2 O 0 1 N N N -36.320 -15.930 -5.297 3.736 -0.321 1.857 O12 LLS 25 LLS O13 O3 O 0 1 N N N -36.416 -15.003 -3.171 4.092 -2.553 2.054 O13 LLS 26 LLS CL24 CL1 CL 0 0 N N N -33.303 -6.452 -7.034 -6.583 -1.339 -0.238 CL24 LLS 27 LLS CL26 CL2 CL 0 0 N N N -33.129 -9.315 -7.232 -3.677 -2.333 0.264 CL26 LLS 28 LLS H1 H1 H 0 1 N N N -41.192 -13.937 -5.491 3.678 3.847 -0.738 H1 LLS 29 LLS H2 H2 H 0 1 N N N -40.671 -15.369 -6.442 2.856 4.664 0.613 H2 LLS 30 LLS H3 H3 H 0 1 N N N -40.320 -15.283 -4.682 4.121 3.455 0.941 H3 LLS 31 LLS H4 H4 H 0 1 N N N -38.045 -7.199 -5.864 -4.693 3.103 -0.629 H4 LLS 32 LLS H5 H5 H 0 1 N N N -36.109 -5.725 -6.215 -6.535 1.477 -0.628 H5 LLS 33 LLS H7 H7 H 0 1 N N N -37.317 -16.534 -7.102 4.571 1.413 1.029 H7 LLS 34 LLS H8 H8 H 0 1 N N N -39.774 -17.961 -6.360 4.452 1.272 -2.046 H8 LLS 35 LLS H9 H9 H 0 1 N N N -40.916 -19.001 -4.452 5.175 -0.429 -3.675 H9 LLS 36 LLS H10 H10 H 0 1 N N N -40.192 -18.539 -2.157 5.415 -2.778 -2.987 H10 LLS 37 LLS H11 H11 H 0 1 N N N -38.318 -16.987 -1.773 4.939 -3.444 -0.669 H11 LLS 38 LLS H12 H12 H 0 1 N N N -38.741 -9.988 -5.820 -1.807 3.223 -0.287 H12 LLS 39 LLS H6 H6 H 0 1 N N N -35.408 -14.614 -6.593 1.160 -1.208 -0.201 H6 LLS 40 # # 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 LLS CL26 C25 SING N N 1 LLS CL24 C23 SING N N 2 LLS C25 C23 SING Y N 3 LLS C25 C27 DOUB Y N 4 LLS C23 C22 DOUB Y N 5 LLS N28 C27 SING Y N 6 LLS N28 C18 DOUB Y N 7 LLS O01 C02 SING N N 8 LLS C27 C20 SING Y N 9 LLS C18 N17 SING N N 10 LLS C18 N19 SING Y N 11 LLS C02 N17 SING Y N 12 LLS C02 C03 DOUB Y N 13 LLS C22 C21 SING Y N 14 LLS N17 N16 SING Y N 15 LLS C20 C21 DOUB Y N 16 LLS C20 N19 SING Y N 17 LLS C03 C04 SING N N 18 LLS C03 C14 SING Y N 19 LLS C04 O12 SING N N 20 LLS C04 C05 SING N N 21 LLS N16 C14 DOUB Y N 22 LLS C14 C15 SING N N 23 LLS C06 C05 SING Y N 24 LLS C06 C07 DOUB Y N 25 LLS O12 C11 SING N N 26 LLS C05 C10 DOUB Y N 27 LLS C07 C08 SING Y N 28 LLS C11 C10 SING N N 29 LLS C11 O13 DOUB N N 30 LLS C10 C09 SING Y N 31 LLS C08 C09 DOUB Y N 32 LLS C15 H1 SING N N 33 LLS C15 H2 SING N N 34 LLS C15 H3 SING N N 35 LLS C21 H4 SING N N 36 LLS C22 H5 SING N N 37 LLS C04 H7 SING N N 38 LLS C06 H8 SING N N 39 LLS C07 H9 SING N N 40 LLS C08 H10 SING N N 41 LLS C09 H11 SING N N 42 LLS N19 H12 SING N N 43 LLS O01 H6 SING N N 44 # # 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 LLS InChI InChI 1.03 "InChI=1S/C19H12Cl2N4O3/c1-8-13(16-9-4-2-3-5-10(9)18(27)28-16)17(26)25(24-8)19-22-12-7-6-11(20)14(21)15(12)23-19/h2-7,16,26H,1H3,(H,22,23)/t16-/m0/s1" LLS InChIKey InChI 1.03 VIQXILLOJLATEF-INIZCTEOSA-N LLS SMILES_CANONICAL CACTVS 3.385 "Cc1nn(c(O)c1[C@H]2OC(=O)c3ccccc23)c4[nH]c5ccc(Cl)c(Cl)c5n4" LLS SMILES CACTVS 3.385 "Cc1nn(c(O)c1[CH]2OC(=O)c3ccccc23)c4[nH]c5ccc(Cl)c(Cl)c5n4" LLS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(n(n1)c2[nH]c3ccc(c(c3n2)Cl)Cl)O)[C@@H]4c5ccccc5C(=O)O4" LLS SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(c(n(n1)c2[nH]c3ccc(c(c3n2)Cl)Cl)O)C4c5ccccc5C(=O)O4" # _pdbx_chem_comp_identifier.comp_id LLS _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(3~{S})-3-[1-[4,5-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-3-methyl-5-oxidanyl-pyrazol-4-yl]-3~{H}-2-benzofuran-1-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LLS "Create component" 2019-03-01 RCSB LLS "Initial release" 2019-05-29 RCSB ##