data_L6G # _chem_comp.id L6G _chem_comp.name "(5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3,17-dithia-7,10,14,19,20-pentaazatricyclo[14.2.1.1~2,5~]icosa-1(18),2(20),16(19)-triene-6,9,13-trione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H29 N5 O3 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-20 _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 495.682 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L6G _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 4RN0 _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 L6G C1 C1 C 0 1 N N N -2.781 10.654 -18.390 -3.334 -0.636 2.449 C1 L6G 1 L6G C2 C2 C 0 1 N N N -2.241 9.828 -19.586 -4.073 0.258 1.451 C2 L6G 2 L6G C3 C3 C 0 1 N N N -2.486 8.349 -19.346 -3.140 0.637 0.330 C3 L6G 3 L6G C4 C4 C 0 1 N N N -1.446 7.501 -19.406 -3.477 0.395 -0.913 C4 L6G 4 L6G C5 C5 C 0 1 N N S -1.605 6.012 -19.179 -2.545 0.774 -2.034 C5 L6G 5 L6G C6 C6 C 0 1 N N N -0.590 5.022 -21.157 -1.244 2.607 -1.154 C6 L6G 6 L6G C7 C7 C 0 1 N N S 0.547 4.256 -21.783 -0.007 3.152 -0.478 C7 L6G 7 L6G C8 C8 C 0 1 N N N -0.037 3.113 -22.639 1.070 3.449 -1.524 C8 L6G 8 L6G C9 C9 C 0 1 N N N -0.952 2.175 -21.849 1.449 2.155 -2.247 C9 L6G 9 L6G C10 C10 C 0 1 N N N 1.033 2.247 -23.325 0.531 4.460 -2.537 C10 L6G 10 L6G C11 C11 C 0 1 N N N 2.725 3.582 -20.895 1.699 2.360 1.043 C11 L6G 11 L6G C12 C12 C 0 1 N N R 3.502 2.869 -19.811 2.252 1.237 1.897 C12 L6G 12 L6G C13 C13 C 0 1 N N N 4.653 3.785 -19.393 1.758 1.408 3.330 C13 L6G 13 L6G C14 C14 C 0 1 N N N 3.975 1.545 -20.432 3.784 1.268 1.862 C14 L6G 14 L6G C15 C15 C 0 1 N N N 2.189 1.354 -18.680 2.550 -0.851 0.830 C15 L6G 15 L6G C16 C16 C 0 1 Y N N 1.100 0.996 -17.762 2.126 -2.083 0.137 C16 L6G 16 L6G C17 C17 C 0 1 Y N N 0.847 -0.278 -17.253 2.920 -3.148 -0.081 C17 L6G 17 L6G C18 C18 C 0 1 Y N N -0.712 1.572 -16.515 0.650 -3.331 -0.950 C18 L6G 18 L6G C19 C19 C 0 1 N N N -1.791 2.386 -15.865 -0.669 -3.669 -1.599 C19 L6G 19 L6G C20 C20 C 0 1 N N N -1.963 4.281 -17.370 -1.876 -1.618 -2.016 C20 L6G 20 L6G C21 C21 C 0 1 N N N -1.562 5.710 -17.694 -2.257 -0.455 -2.897 C21 L6G 21 L6G N1 N1 N 0 1 N N N -0.515 5.268 -19.852 -1.276 1.279 -1.472 N1 L6G 22 L6G N2 N2 N 0 1 N N N 1.404 3.647 -20.771 0.477 2.111 0.463 N2 L6G 23 L6G N3 N3 N 0 1 N N N 2.636 2.541 -18.677 1.737 -0.000 1.348 N3 L6G 24 L6G N4 N4 N 0 1 Y N N 0.250 1.973 -17.343 0.888 -2.227 -0.331 N4 L6G 25 L6G N5 N5 N 0 1 N N N -1.453 3.755 -16.275 -1.026 -2.562 -2.515 N5 L6G 26 L6G O1 O1 O 0 1 N N N -1.523 5.358 -21.867 -2.184 3.330 -1.407 O1 L6G 27 L6G O2 O2 O 0 1 N N N 3.306 4.055 -21.871 2.292 3.406 0.883 O2 L6G 28 L6G O3 O3 O 0 1 N N N -2.733 3.645 -18.077 -2.316 -1.713 -0.890 O3 L6G 29 L6G S1 S1 S 0 1 N N N -2.801 12.440 -18.828 -4.457 -1.092 3.799 S1 L6G 30 L6G S2 S2 S 0 1 N N N 2.908 0.297 -19.768 4.216 -0.304 1.044 S2 L6G 31 L6G S3 S3 S 0 1 Y N N -0.534 -0.133 -16.232 2.032 -4.333 -0.938 S3 L6G 32 L6G H1 H1 H 0 1 N N N -3.803 10.325 -18.150 -2.989 -1.537 1.943 H1 L6G 33 L6G H2 H2 H 0 1 N N N -2.131 10.499 -17.516 -2.478 -0.097 2.855 H2 L6G 34 L6G H3 H3 H 0 1 N N N -1.161 10.006 -19.694 -4.929 -0.281 1.045 H3 L6G 35 L6G H4 H4 H 0 1 N N N -2.757 10.138 -20.506 -4.418 1.160 1.957 H4 L6G 36 L6G H5 H5 H 0 1 N N N -3.480 7.985 -19.131 -2.194 1.108 0.550 H5 L6G 37 L6G H6 H6 H 0 1 N N N -0.464 7.894 -19.623 -4.424 -0.077 -1.134 H6 L6G 38 L6G H7 H7 H 0 1 N N N -2.575 5.688 -19.583 -3.007 1.548 -2.647 H7 L6G 39 L6G H8 H8 H 0 1 N N N 1.134 4.927 -22.428 -0.253 4.061 0.070 H8 L6G 40 L6G H9 H9 H 0 1 N N N -0.643 3.575 -23.432 1.951 3.862 -1.031 H9 L6G 41 L6G H10 H10 H 0 1 N N N -1.732 2.763 -21.343 0.569 1.742 -2.739 H10 L6G 42 L6G H11 H11 H 0 1 N N N -1.422 1.457 -22.537 2.216 2.366 -2.992 H11 L6G 43 L6G H12 H12 H 0 1 N N N -0.359 1.631 -21.099 1.833 1.434 -1.525 H12 L6G 44 L6G H13 H13 H 0 1 N N N 1.711 2.891 -23.904 -0.387 4.076 -2.981 H13 L6G 45 L6G H14 H14 H 0 1 N N N 1.608 1.702 -22.562 0.324 5.404 -2.033 H14 L6G 46 L6G H15 H15 H 0 1 N N N 0.545 1.528 -24.000 1.273 4.621 -3.320 H15 L6G 47 L6G H16 H16 H 0 1 N N N 5.242 3.297 -18.603 0.668 1.389 3.344 H16 L6G 48 L6G H17 H17 H 0 1 N N N 5.298 3.983 -20.262 2.143 0.595 3.946 H17 L6G 49 L6G H18 H18 H 0 1 N N N 4.247 4.734 -19.014 2.109 2.361 3.725 H18 L6G 50 L6G H19 H19 H 0 1 N N N 3.887 1.582 -21.528 4.140 2.116 1.278 H19 L6G 51 L6G H20 H20 H 0 1 N N N 5.020 1.343 -20.155 4.192 1.300 2.873 H20 L6G 52 L6G H22 H22 H 0 1 N N N 1.407 -1.179 -17.458 3.949 -3.239 0.234 H22 L6G 53 L6G H23 H23 H 0 1 N N N -2.785 2.095 -16.235 -0.575 -4.598 -2.161 H23 L6G 54 L6G H24 H24 H 0 1 N N N -1.762 2.281 -14.770 -1.438 -3.777 -0.834 H24 L6G 55 L6G H25 H25 H 0 1 N N N -0.537 5.878 -17.331 -3.147 -0.712 -3.471 H25 L6G 56 L6G H26 H26 H 0 1 N N N -2.251 6.394 -17.177 -1.437 -0.234 -3.580 H26 L6G 57 L6G H27 H27 H 0 1 N N N 0.275 4.952 -19.327 -0.509 0.701 -1.335 H27 L6G 58 L6G H28 H28 H 0 1 N N N 0.980 3.263 -19.951 -0.034 1.309 0.655 H28 L6G 59 L6G H31 H31 H 0 1 N N N -0.826 4.296 -15.715 -0.674 -2.511 -3.418 H31 L6G 60 L6G H32 H32 H 0 1 N N N -3.269 12.979 -17.742 -3.686 -1.863 4.586 H32 L6G 61 # 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 L6G C10 C8 SING N N 1 L6G C8 C9 SING N N 2 L6G C8 C7 SING N N 3 L6G O2 C11 DOUB N N 4 L6G O1 C6 DOUB N N 5 L6G C7 C6 SING N N 6 L6G C7 N2 SING N N 7 L6G C6 N1 SING N N 8 L6G C11 N2 SING N N 9 L6G C11 C12 SING N N 10 L6G C14 C12 SING N N 11 L6G C14 S2 SING N N 12 L6G N1 C5 SING N N 13 L6G C12 C13 SING N N 14 L6G C12 N3 SING N N 15 L6G S2 C15 SING N N 16 L6G C2 C3 SING N N 17 L6G C2 C1 SING N N 18 L6G C4 C3 DOUB N E 19 L6G C4 C5 SING N N 20 L6G C5 C21 SING N N 21 L6G S1 C1 SING N N 22 L6G C15 N3 DOUB N N 23 L6G C15 C16 SING N N 24 L6G O3 C20 DOUB N N 25 L6G C16 N4 SING Y N 26 L6G C16 C17 DOUB Y N 27 L6G C21 C20 SING N N 28 L6G C20 N5 SING N N 29 L6G N4 C18 DOUB Y N 30 L6G C17 S3 SING Y N 31 L6G C18 S3 SING Y N 32 L6G C18 C19 SING N N 33 L6G N5 C19 SING N N 34 L6G C1 H1 SING N N 35 L6G C1 H2 SING N N 36 L6G C2 H3 SING N N 37 L6G C2 H4 SING N N 38 L6G C3 H5 SING N N 39 L6G C4 H6 SING N N 40 L6G C5 H7 SING N N 41 L6G C7 H8 SING N N 42 L6G C8 H9 SING N N 43 L6G C9 H10 SING N N 44 L6G C9 H11 SING N N 45 L6G C9 H12 SING N N 46 L6G C10 H13 SING N N 47 L6G C10 H14 SING N N 48 L6G C10 H15 SING N N 49 L6G C13 H16 SING N N 50 L6G C13 H17 SING N N 51 L6G C13 H18 SING N N 52 L6G C14 H19 SING N N 53 L6G C14 H20 SING N N 54 L6G C17 H22 SING N N 55 L6G C19 H23 SING N N 56 L6G C19 H24 SING N N 57 L6G C21 H25 SING N N 58 L6G C21 H26 SING N N 59 L6G N1 H27 SING N N 60 L6G N2 H28 SING N N 61 L6G N5 H31 SING N N 62 L6G S1 H32 SING N N 63 # 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 L6G SMILES ACDLabs 12.01 "O=C2NCc1scc(n1)C3=NC(C(=O)NC(C(=O)NC(/C=C/CCS)C2)C(C)C)(C)CS3" L6G InChI InChI 1.03 "InChI=1S/C21H29N5O3S3/c1-12(2)17-18(28)23-13(6-4-5-7-30)8-15(27)22-9-16-24-14(10-31-16)19-26-21(3,11-32-19)20(29)25-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,27)(H,23,28)(H,25,29)/b6-4+/t13-,17+,21+/m1/s1" L6G InChIKey InChI 1.03 CPERKRDUKGURNJ-BNVDZZMOSA-N L6G SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c3csc(CNC(=O)C[C@H](NC1=O)\C=C\CCS)n3" L6G SMILES CACTVS 3.385 "CC(C)[CH]1NC(=O)[C]2(C)CSC(=N2)c3csc(CNC(=O)C[CH](NC1=O)C=CCCS)n3" L6G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)[C@H]1C(=O)N[C@@H](CC(=O)NCc2nc(cs2)C3=N[C@@](CS3)(C(=O)N1)C)/C=C/CCS" L6G SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)C1C(=O)NC(CC(=O)NCc2nc(cs2)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 L6G "SYSTEMATIC NAME" ACDLabs 12.01 "(5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3,17-dithia-7,10,14,19,20-pentaazatricyclo[14.2.1.1~2,5~]icosa-1(18),2(20),16(19)-triene-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 L6G "Create component" 2015-01-20 RCSB L6G "Initial release" 2015-04-08 RCSB #