data_L7G # _chem_comp.id L7G _chem_comp.name "(5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3-thia-7,10,14,17,21-pentaazatricyclo[14.3.1.1~2,5~]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H31 N5 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-23 _chem_comp.pdbx_modified_date 2015-04-03 _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 489.654 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L7G _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 4RN2 _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 L7G C1 C1 C 0 1 N N N 19.061 28.669 16.771 -6.356 0.127 0.888 C1 L7G 1 L7G C2 C2 C 0 1 N N N 19.397 29.709 17.834 -5.749 1.190 -0.029 C2 L7G 2 L7G C3 C3 C 0 1 N N N 19.071 31.097 17.334 -4.278 1.329 0.269 C3 L7G 3 L7G C4 C4 C 0 1 N N N 19.439 32.150 18.056 -3.399 1.194 -0.693 C4 L7G 4 L7G C5 C5 C 0 1 N N S 19.133 33.554 17.592 -1.939 1.446 -0.420 C5 L7G 5 L7G C6 C6 C 0 1 N N N 19.150 34.979 19.527 -1.724 -0.956 -0.491 C6 L7G 6 L7G C7 C7 C 0 1 N N S 19.839 35.986 20.409 -0.944 -2.210 -0.811 C7 L7G 7 L7G C8 C8 C 0 1 N N N 18.795 36.982 20.907 -1.101 -3.221 0.327 C8 L7G 8 L7G C9 C9 C 0 1 N N N 18.220 37.801 19.756 -0.467 -2.658 1.601 C9 L7G 9 L7G C10 C10 C 0 1 N N N 19.357 37.890 21.996 -2.587 -3.488 0.571 C10 L7G 10 L7G C11 C11 C 0 1 N N N 22.072 36.938 20.228 1.378 -2.816 -0.612 C11 L7G 11 L7G C12 C12 C 0 1 N N R 23.036 37.801 19.455 2.843 -2.457 -0.739 C12 L7G 12 L7G C13 C13 C 0 1 N N N 24.425 37.181 19.524 3.366 -2.954 -2.086 C13 L7G 13 L7G C14 C14 C 0 1 N N N 23.030 39.199 20.081 3.641 -3.108 0.396 C14 L7G 14 L7G C15 C15 C 0 1 N N N 21.906 38.949 17.809 3.707 -0.457 0.177 C15 L7G 15 L7G C16 C16 C 0 1 Y N N 21.054 39.067 16.583 3.860 1.006 0.345 C16 L7G 16 L7G C17 C17 C 0 1 Y N N 20.550 40.295 16.179 4.981 1.566 0.957 C17 L7G 17 L7G C18 C18 C 0 1 Y N N 19.756 40.361 15.039 5.058 2.938 1.094 C18 L7G 18 L7G C19 C19 C 0 1 Y N N 19.953 38.045 14.716 2.998 3.225 0.099 C19 L7G 19 L7G C20 C20 C 0 1 Y N N 20.749 37.930 15.848 2.850 1.867 -0.097 C20 L7G 20 L7G C21 C21 C 0 1 N N N 19.617 36.817 13.902 1.905 4.166 -0.338 C21 L7G 21 L7G C22 C22 C 0 1 N N N 19.139 35.007 15.559 -0.376 3.376 -0.526 C22 L7G 22 L7G C23 C23 C 0 1 N N N 19.692 33.750 16.186 -1.460 2.630 -1.258 C23 L7G 23 L7G N1 N1 N 0 1 N N N 19.788 34.535 18.447 -1.155 0.248 -0.782 N1 L7G 24 L7G N2 N2 N 0 1 N N N 20.842 36.796 19.726 0.481 -1.833 -0.954 N2 L7G 25 L7G N3 N3 N 0 1 N N N 22.592 37.924 18.067 2.946 -1.013 -0.692 N3 L7G 26 L7G N4 N4 N 0 1 Y N N 19.476 39.253 14.339 4.081 3.714 0.669 N4 L7G 27 L7G N5 N5 N 0 1 N N N 19.911 35.604 14.654 0.873 3.407 -1.076 N5 L7G 28 L7G O1 O1 O 0 1 N N N 18.035 34.581 19.820 -2.827 -1.019 0.010 O1 L7G 29 L7G O2 O2 O 0 1 N N N 22.427 36.414 21.272 1.017 -3.909 -0.231 O2 L7G 30 L7G O3 O3 O 0 1 N N N 18.035 35.424 15.868 -0.607 3.935 0.526 O3 L7G 31 L7G S1 S1 S 0 1 N N N 19.490 27.019 17.385 -8.127 -0.041 0.530 S1 L7G 32 L7G S2 S2 S 0 1 N N N 22.029 40.124 18.970 4.492 -1.692 1.168 S2 L7G 33 L7G H1 H1 H 0 1 N N N 19.634 28.881 15.856 -5.859 -0.828 0.717 H1 L7G 34 L7G H2 H2 H 0 1 N N N 17.985 28.708 16.546 -6.223 0.424 1.928 H2 L7G 35 L7G H3 H3 H 0 1 N N N 18.810 29.503 18.741 -5.882 0.893 -1.069 H3 L7G 36 L7G H4 H4 H 0 1 N N N 20.470 29.652 18.071 -6.246 2.145 0.143 H4 L7G 37 L7G H5 H5 H 0 1 N N N 18.545 31.232 16.400 -3.948 1.540 1.276 H5 L7G 38 L7G H6 H6 H 0 1 N N N 19.964 32.000 18.988 -3.722 0.903 -1.682 H6 L7G 39 L7G H7 H7 H 0 1 N N N 18.045 33.715 17.582 -1.799 1.668 0.638 H7 L7G 40 L7G H8 H8 H 0 1 N N N 20.290 35.472 21.271 -1.307 -2.643 -1.742 H8 L7G 41 L7G H9 H9 H 0 1 N N N 17.970 36.405 21.349 -0.604 -4.153 0.055 H9 L7G 42 L7G H10 H10 H 0 1 N N N 17.473 38.508 20.146 -0.964 -1.727 1.872 H10 L7G 43 L7G H11 H11 H 0 1 N N N 19.030 38.359 19.263 -0.579 -3.379 2.411 H11 L7G 44 L7G H12 H12 H 0 1 N N N 17.743 37.127 19.029 0.592 -2.468 1.426 H12 L7G 45 L7G H13 H13 H 0 1 N N N 19.764 37.276 22.812 -3.039 -3.889 -0.336 H13 L7G 46 L7G H14 H14 H 0 1 N N N 20.157 38.516 21.574 -2.699 -4.208 1.381 H14 L7G 47 L7G H15 H15 H 0 1 N N N 18.555 38.533 22.387 -3.084 -2.556 0.843 H15 L7G 48 L7G H16 H16 H 0 1 N N N 24.738 37.098 20.575 3.257 -4.037 -2.141 H16 L7G 49 L7G H17 H17 H 0 1 N N N 24.403 36.180 19.068 2.797 -2.490 -2.891 H17 L7G 50 L7G H18 H18 H 0 1 N N N 25.138 37.817 18.978 4.419 -2.690 -2.187 H18 L7G 51 L7G H19 H19 H 0 1 N N N 24.048 39.613 20.135 2.973 -3.591 1.109 H19 L7G 52 L7G H20 H20 H 0 1 N N N 22.589 39.179 21.088 4.362 -3.822 -0.000 H20 L7G 53 L7G H22 H22 H 0 1 N N N 20.772 41.189 16.743 5.779 0.934 1.319 H22 L7G 54 L7G H23 H23 H 0 1 N N N 19.362 41.313 14.715 5.928 3.380 1.555 H23 L7G 55 L7G H24 H24 H 0 1 N N N 21.127 36.965 16.153 1.969 1.476 -0.584 H24 L7G 56 L7G H25 H25 H 0 1 N N N 20.213 36.822 12.978 1.455 4.633 0.539 H25 L7G 57 L7G H26 H26 H 0 1 N N N 18.547 36.834 13.648 2.324 4.935 -0.986 H26 L7G 58 L7G H27 H27 H 0 1 N N N 19.416 32.885 15.564 -1.069 2.266 -2.209 H27 L7G 59 L7G H28 H28 H 0 1 N N N 20.788 33.827 16.241 -2.297 3.302 -1.447 H28 L7G 60 L7G H29 H29 H 0 1 N N N 20.704 34.870 18.225 -0.284 0.314 -1.204 H29 L7G 61 L7G H30 H30 H 0 1 N N N 20.605 37.252 18.868 0.760 -0.957 -1.265 H30 L7G 62 L7G H33 H33 H 0 1 N N N 20.793 35.171 14.469 1.074 2.953 -1.910 H33 L7G 63 L7G H34 H34 H 0 1 N N N 19.151 26.262 16.384 -8.522 -0.992 1.395 H34 L7G 64 # 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 L7G C21 N5 SING N N 1 L7G C21 C19 SING N N 2 L7G N4 C19 DOUB Y N 3 L7G N4 C18 SING Y N 4 L7G N5 C22 SING N N 5 L7G C19 C20 SING Y N 6 L7G C18 C17 DOUB Y N 7 L7G C22 O3 DOUB N N 8 L7G C22 C23 SING N N 9 L7G C20 C16 DOUB Y N 10 L7G C17 C16 SING Y N 11 L7G C23 C5 SING N N 12 L7G C16 C15 SING N N 13 L7G C1 S1 SING N N 14 L7G C1 C2 SING N N 15 L7G C3 C2 SING N N 16 L7G C3 C4 DOUB N E 17 L7G C5 C4 SING N N 18 L7G C5 N1 SING N N 19 L7G C15 N3 DOUB N N 20 L7G C15 S2 SING N N 21 L7G N3 C12 SING N N 22 L7G N1 C6 SING N N 23 L7G S2 C14 SING N N 24 L7G C12 C13 SING N N 25 L7G C12 C14 SING N N 26 L7G C12 C11 SING N N 27 L7G C6 O1 DOUB N N 28 L7G C6 C7 SING N N 29 L7G N2 C11 SING N N 30 L7G N2 C7 SING N N 31 L7G C9 C8 SING N N 32 L7G C11 O2 DOUB N N 33 L7G C7 C8 SING N N 34 L7G C8 C10 SING N N 35 L7G C1 H1 SING N N 36 L7G C1 H2 SING N N 37 L7G C2 H3 SING N N 38 L7G C2 H4 SING N N 39 L7G C3 H5 SING N N 40 L7G C4 H6 SING N N 41 L7G C5 H7 SING N N 42 L7G C7 H8 SING N N 43 L7G C8 H9 SING N N 44 L7G C9 H10 SING N N 45 L7G C9 H11 SING N N 46 L7G C9 H12 SING N N 47 L7G C10 H13 SING N N 48 L7G C10 H14 SING N N 49 L7G C10 H15 SING N N 50 L7G C13 H16 SING N N 51 L7G C13 H17 SING N N 52 L7G C13 H18 SING N N 53 L7G C14 H19 SING N N 54 L7G C14 H20 SING N N 55 L7G C17 H22 SING N N 56 L7G C18 H23 SING N N 57 L7G C20 H24 SING N N 58 L7G C21 H25 SING N N 59 L7G C21 H26 SING N N 60 L7G C23 H27 SING N N 61 L7G C23 H28 SING N N 62 L7G N1 H29 SING N N 63 L7G N2 H30 SING N N 64 L7G N5 H33 SING N N 65 L7G S1 H34 SING N N 66 # 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 L7G SMILES ACDLabs 12.01 "O=C2NCc1nccc(c1)C3=NC(C(=O)NC(C(=O)NC(/C=C/CCS)C2)C(C)C)(C)CS3" L7G InChI InChI 1.03 "InChI=1S/C23H31N5O3S2/c1-14(2)19-20(30)26-16(6-4-5-9-32)11-18(29)25-12-17-10-15(7-8-24-17)21-28-23(3,13-33-21)22(31)27-19/h4,6-8,10,14,16,19,32H,5,9,11-13H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)/b6-4+/t16-,19+,23+/m1/s1" L7G InChIKey InChI 1.03 KTHSULHRWFVWHD-GZGVDZSUSA-N L7G SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c3ccnc(CNC(=O)C[C@H](NC1=O)/C=C/CCS)c3" L7G SMILES CACTVS 3.385 "CC(C)[CH]1NC(=O)[C]2(C)CSC(=N2)c3ccnc(CNC(=O)C[CH](NC1=O)C=CCCS)c3" L7G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)[C@H]1C(=O)N[C@@H](CC(=O)NCc2cc(ccn2)C3=N[C@@](CS3)(C(=O)N1)C)/C=C/CCS" L7G SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)C1C(=O)NC(CC(=O)NCc2cc(ccn2)C3=NC(CS3)(C(=O)N1)C)C=CCCS" # 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 L7G "SYSTEMATIC NAME" ACDLabs 12.01 "(5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3-thia-7,10,14,17,21-pentaazatricyclo[14.3.1.1~2,5~]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L7G "Create component" 2014-10-23 RCSB L7G "Initial release" 2015-04-08 RCSB #