data_L5C # _chem_comp.id L5C _chem_comp.name "N-[4-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H26 N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-15 _chem_comp.pdbx_modified_date 2018-10-12 _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 502.588 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L5C _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 5YQO _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 L5C C11 C1 C 0 1 Y N N -14.133 -13.125 -19.896 -4.135 -0.386 -1.138 C11 L5C 1 L5C C13 C2 C 0 1 Y N N -12.216 -14.408 -19.236 -5.868 0.149 0.431 C13 L5C 2 L5C C14 C3 C 0 1 Y N N -11.752 -13.355 -18.470 -5.037 -0.228 1.479 C14 L5C 3 L5C C15 C4 C 0 1 Y N N -12.488 -12.185 -18.409 -3.762 -0.687 1.217 C15 L5C 4 L5C C17 C5 C 0 1 N N N -11.691 -16.752 -18.446 -8.161 0.357 -0.171 C17 L5C 5 L5C C19 C6 C 0 1 Y N N -10.851 -17.989 -18.732 -9.497 0.941 0.049 C19 L5C 6 L5C C20 C7 C 0 1 Y N N -10.197 -18.225 -19.930 -9.876 1.790 1.113 C20 L5C 7 L5C N01 N1 N 0 1 N N N -16.338 -6.296 -17.613 3.428 -0.632 -0.415 N01 L5C 8 L5C C02 C8 C 0 1 Y N N -16.274 -7.178 -18.767 2.384 -1.551 -0.273 C02 L5C 9 L5C C03 C9 C 0 1 Y N N -15.991 -8.529 -18.665 1.136 -1.126 0.165 C03 L5C 10 L5C C04 C10 C 0 1 Y N N -15.923 -9.290 -19.822 0.107 -2.036 0.304 C04 L5C 11 L5C C05 C11 C 0 1 Y N N -16.120 -8.716 -21.060 0.317 -3.370 0.008 C05 L5C 12 L5C C06 C12 C 0 1 Y N N -16.391 -7.362 -21.159 1.558 -3.797 -0.428 C06 L5C 13 L5C C07 C13 C 0 1 Y N N -16.460 -6.597 -20.008 2.590 -2.891 -0.575 C07 L5C 14 L5C C08 C14 C 0 1 N N N -15.625 -10.780 -19.730 -1.247 -1.575 0.779 C08 L5C 15 L5C O09 O1 O 0 1 N N N -14.394 -10.860 -19.034 -2.046 -1.204 -0.347 O09 L5C 16 L5C C10 C15 C 0 1 Y N N -13.682 -12.069 -19.123 -3.306 -0.762 -0.091 C10 L5C 17 L5C C12 C16 C 0 1 Y N N -13.393 -14.297 -19.958 -5.412 0.069 -0.878 C12 L5C 18 L5C N16 N2 N 0 1 N N N -11.475 -15.647 -19.348 -7.162 0.615 0.696 N16 L5C 19 L5C O18 O2 O 0 1 N N N -12.473 -16.708 -17.555 -7.961 -0.358 -1.134 O18 L5C 20 L5C N21 N3 N 0 1 Y N N -9.581 -19.385 -19.827 -11.135 2.094 0.958 N21 L5C 21 L5C N22 N4 N 0 1 Y N N -9.825 -19.905 -18.593 -11.615 1.463 -0.196 N22 L5C 22 L5C C23 C17 C 0 1 Y N N -10.600 -19.071 -17.915 -10.609 0.766 -0.749 C23 L5C 23 L5C C24 C18 C 0 1 N N N -9.308 -21.176 -18.112 -12.981 1.554 -0.716 C24 L5C 24 L5C C25 C19 C 0 1 N N N -16.662 -6.709 -16.262 4.694 -1.001 -0.135 C25 L5C 25 L5C O26 O3 O 0 1 N N N -16.925 -7.827 -15.986 4.939 -2.152 0.158 O26 L5C 26 L5C C27 C20 C 0 1 N N N -16.659 -5.609 -15.198 5.805 0.016 -0.188 C27 L5C 27 L5C S28 S1 S 0 1 N N N -14.944 -5.222 -14.682 7.374 -0.783 0.234 S28 L5C 28 L5C C29 C21 C 0 1 Y N N -14.089 -4.172 -15.905 8.464 0.595 0.099 C29 L5C 29 L5C N30 N5 N 0 1 Y N N -12.941 -3.601 -15.584 9.756 0.424 0.338 N30 L5C 30 L5C C31 C22 C 0 1 Y N N -12.302 -2.829 -16.449 10.601 1.437 0.245 C31 L5C 31 L5C C32 C23 C 0 1 Y N N -12.862 -2.634 -17.710 10.121 2.688 -0.108 C32 L5C 32 L5C C33 C24 C 0 1 Y N N -14.065 -3.239 -18.009 8.764 2.832 -0.351 C33 L5C 33 L5C N34 N6 N 0 1 Y N N -14.640 -3.996 -17.089 7.973 1.777 -0.245 N34 L5C 34 L5C C35 C25 C 0 1 N N N -14.704 -3.049 -19.385 8.197 4.174 -0.737 C35 L5C 35 L5C C36 C26 C 0 1 N N N -10.978 -2.173 -16.090 12.069 1.233 0.520 C36 L5C 36 L5C H111 H1 H 0 0 N N N -15.057 -13.037 -20.448 -3.779 -0.444 -2.156 H111 L5C 37 L5C H141 H2 H 0 0 N N N -10.824 -13.445 -17.925 -5.391 -0.166 2.497 H141 L5C 38 L5C H151 H3 H 0 0 N N N -12.138 -11.359 -17.807 -3.116 -0.980 2.032 H151 L5C 39 L5C H201 H4 H 0 0 N N N -10.193 -17.575 -20.793 -9.236 2.127 1.915 H201 L5C 40 L5C H011 H5 H 0 0 N N N -16.143 -5.327 -17.763 3.242 0.272 -0.714 H011 L5C 41 L5C H031 H6 H 0 0 N N N -15.826 -8.983 -17.699 0.971 -0.084 0.397 H031 L5C 42 L5C H051 H7 H 0 0 N N N -16.063 -9.322 -21.952 -0.489 -4.080 0.118 H051 L5C 43 L5C H061 H8 H 0 0 N N N -16.547 -6.907 -22.126 1.719 -4.840 -0.659 H061 L5C 44 L5C H071 H9 H 0 0 N N N -16.661 -5.538 -20.079 3.559 -3.225 -0.916 H071 L5C 45 L5C H081 H10 H 0 0 N N N -16.419 -11.300 -19.174 -1.737 -2.383 1.321 H081 L5C 46 L5C H082 H11 H 0 0 N N N -15.532 -11.219 -20.734 -1.127 -0.715 1.438 H082 L5C 47 L5C H121 H12 H 0 0 N N N -13.734 -15.121 -20.568 -6.057 0.362 -1.693 H121 L5C 48 L5C H161 H13 H 0 0 N N N -10.792 -15.740 -20.073 -7.339 1.123 1.503 H161 L5C 49 L5C H231 H14 H 0 0 N N N -10.967 -19.212 -16.909 -10.662 0.174 -1.651 H231 L5C 50 L5C H241 H15 H 0 0 N N N -8.695 -21.644 -18.897 -13.053 2.396 -1.404 H241 L5C 51 L5C H243 H16 H 0 0 N N N -8.691 -21.006 -17.218 -13.232 0.633 -1.242 H243 L5C 52 L5C H242 H17 H 0 0 N N N -10.147 -21.840 -17.857 -13.676 1.701 0.111 H242 L5C 53 L5C H271 H18 H 0 0 N N N -17.126 -4.703 -15.612 5.868 0.433 -1.192 H271 L5C 54 L5C H272 H19 H 0 0 N N N -17.232 -5.950 -14.323 5.600 0.814 0.526 H272 L5C 55 L5C H321 H20 H 0 0 N N N -12.361 -2.018 -18.443 10.789 3.533 -0.190 H321 L5C 56 L5C H353 H21 H 0 0 N N N -15.644 -3.618 -19.435 8.215 4.278 -1.822 H353 L5C 57 L5C H352 H22 H 0 0 N N N -14.913 -1.981 -19.548 7.169 4.250 -0.382 H352 L5C 58 L5C H351 H23 H 0 0 N N N -14.015 -3.410 -20.162 8.796 4.965 -0.286 H351 L5C 59 L5C H363 H24 H 0 0 N N N -10.697 -2.451 -15.063 12.578 0.964 -0.406 H363 L5C 60 L5C H362 H25 H 0 0 N N N -10.199 -2.514 -16.788 12.496 2.155 0.914 H362 L5C 61 L5C H361 H26 H 0 0 N N N -11.080 -1.080 -16.159 12.195 0.433 1.250 H361 L5C 62 # 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 L5C C06 C05 DOUB Y N 1 L5C C06 C07 SING Y N 2 L5C C05 C04 SING Y N 3 L5C C07 C02 DOUB Y N 4 L5C C12 C11 DOUB Y N 5 L5C C12 C13 SING Y N 6 L5C C20 N21 DOUB Y N 7 L5C C20 C19 SING Y N 8 L5C C11 C10 SING Y N 9 L5C N21 N22 SING Y N 10 L5C C04 C08 SING N N 11 L5C C04 C03 DOUB Y N 12 L5C C08 O09 SING N N 13 L5C C35 C33 SING N N 14 L5C N16 C13 SING N N 15 L5C N16 C17 SING N N 16 L5C C13 C14 DOUB Y N 17 L5C C10 O09 SING N N 18 L5C C10 C15 DOUB Y N 19 L5C C02 C03 SING Y N 20 L5C C02 N01 SING N N 21 L5C C19 C17 SING N N 22 L5C C19 C23 DOUB Y N 23 L5C N22 C24 SING N N 24 L5C N22 C23 SING Y N 25 L5C C14 C15 SING Y N 26 L5C C17 O18 DOUB N N 27 L5C C33 C32 DOUB Y N 28 L5C C33 N34 SING Y N 29 L5C C32 C31 SING Y N 30 L5C N01 C25 SING N N 31 L5C N34 C29 DOUB Y N 32 L5C C31 C36 SING N N 33 L5C C31 N30 DOUB Y N 34 L5C C25 O26 DOUB N N 35 L5C C25 C27 SING N N 36 L5C C29 N30 SING Y N 37 L5C C29 S28 SING N N 38 L5C C27 S28 SING N N 39 L5C C11 H111 SING N N 40 L5C C14 H141 SING N N 41 L5C C15 H151 SING N N 42 L5C C20 H201 SING N N 43 L5C N01 H011 SING N N 44 L5C C03 H031 SING N N 45 L5C C05 H051 SING N N 46 L5C C06 H061 SING N N 47 L5C C07 H071 SING N N 48 L5C C08 H081 SING N N 49 L5C C08 H082 SING N N 50 L5C C12 H121 SING N N 51 L5C N16 H161 SING N N 52 L5C C23 H231 SING N N 53 L5C C24 H241 SING N N 54 L5C C24 H243 SING N N 55 L5C C24 H242 SING N N 56 L5C C27 H271 SING N N 57 L5C C27 H272 SING N N 58 L5C C32 H321 SING N N 59 L5C C35 H353 SING N N 60 L5C C35 H352 SING N N 61 L5C C35 H351 SING N N 62 L5C C36 H363 SING N N 63 L5C C36 H362 SING N N 64 L5C C36 H361 SING N N 65 # 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 L5C InChI InChI 1.03 "InChI=1S/C26H26N6O3S/c1-17-11-18(2)29-26(28-17)36-16-24(33)30-22-6-4-5-19(12-22)15-35-23-9-7-21(8-10-23)31-25(34)20-13-27-32(3)14-20/h4-14H,15-16H2,1-3H3,(H,30,33)(H,31,34)" L5C InChIKey InChI 1.03 NPUWKDPBMLZNJM-UHFFFAOYSA-N L5C SMILES_CANONICAL CACTVS 3.385 "Cn1cc(cn1)C(=O)Nc2ccc(OCc3cccc(NC(=O)CSc4nc(C)cc(C)n4)c3)cc2" L5C SMILES CACTVS 3.385 "Cn1cc(cn1)C(=O)Nc2ccc(OCc3cccc(NC(=O)CSc4nc(C)cc(C)n4)c3)cc2" L5C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(n1)SCC(=O)Nc2cccc(c2)COc3ccc(cc3)NC(=O)c4cnn(c4)C)C" L5C SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(n1)SCC(=O)Nc2cccc(c2)COc3ccc(cc3)NC(=O)c4cnn(c4)C)C" # 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 L5C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-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 L5C "Create component" 2017-11-15 PDBJ L5C "Initial release" 2018-10-17 RCSB #