data_7AL # _chem_comp.id 7AL _chem_comp.name Chlorolissoclimide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H30 Cl N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-23 _chem_comp.pdbx_modified_date 2017-07-21 _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 383.910 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7AL _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 5TBW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 7AL O1 O1 O 0 1 N N N 76.184 41.280 43.347 -1.421 -0.140 1.967 O1 7AL 1 7AL O2 O2 O 0 1 N N N 78.912 41.888 45.134 -3.270 -1.696 -1.705 O2 7AL 2 7AL O4 O3 O 0 1 N N N 79.895 42.349 38.542 3.348 -3.752 0.107 O4 7AL 3 7AL C11 C1 C 0 1 N N N 76.263 46.092 36.924 3.958 1.162 -1.519 C11 7AL 4 7AL C12 C2 C 0 1 N N N 78.359 47.313 37.438 4.744 1.225 0.829 C12 7AL 5 7AL C1 C3 C 0 1 N N S 75.259 46.862 39.678 1.311 2.408 -0.411 C1 7AL 6 7AL C2 C4 C 0 1 N N N 76.373 47.573 38.937 2.702 2.459 0.212 C2 7AL 7 7AL C3 C5 C 0 1 N N N 77.165 46.583 38.063 3.484 1.175 -0.066 C3 7AL 8 7AL C4 C6 C 0 1 N N S 77.639 45.397 38.945 2.692 -0.066 0.295 C4 7AL 9 7AL C5 C7 C 0 1 N N S 76.547 44.697 39.809 1.249 -0.088 -0.189 C5 7AL 10 7AL C6 C8 C 0 1 N N N 75.793 45.780 40.595 0.543 1.220 0.172 C6 7AL 11 7AL C7 C9 C 0 1 N N N 78.499 44.370 38.193 3.425 -1.342 -0.118 C7 7AL 12 7AL C8 C10 C 0 1 N N S 79.146 43.391 39.158 2.779 -2.537 0.599 C8 7AL 13 7AL C9 C11 C 0 1 N N N 78.113 42.743 40.040 1.293 -2.519 0.324 C9 7AL 14 7AL C10 C12 C 0 1 N N R 77.271 43.740 40.797 0.522 -1.237 0.542 C10 7AL 15 7AL C13 C13 C 0 1 N N N 75.535 43.906 38.963 1.134 -0.338 -1.691 C13 7AL 16 7AL C14 C14 C 0 1 N N N 76.291 43.098 41.783 -0.888 -1.397 -0.027 C14 7AL 17 7AL C15 C15 C 0 1 N N S 76.980 42.395 42.942 -1.817 -0.363 0.612 C15 7AL 18 7AL C16 C16 C 0 1 N N R 77.214 43.318 44.122 -3.256 -0.880 0.579 C16 7AL 19 7AL CL1 CL1 CL 0 0 N N N 74.299 48.055 40.633 0.425 3.932 -0.018 CL1 7AL 20 7AL C17 C17 C 0 1 N N N 78.028 42.710 45.237 -3.751 -0.988 -0.846 C17 7AL 21 7AL N1 N1 N 0 1 N N N 77.576 43.222 46.418 -4.804 -0.178 -1.010 N1 7AL 22 7AL C18 C18 C 0 1 N N N 76.468 43.998 46.292 -5.152 0.507 0.086 C18 7AL 23 7AL C19 C19 C 0 1 N N N 76.018 43.919 44.860 -4.216 0.145 1.218 C19 7AL 24 7AL O3 O4 O 0 1 N N N 75.969 44.665 47.183 -6.071 1.294 0.160 O3 7AL 25 7AL C20 C20 C 0 1 N N N 77.971 41.434 40.130 0.680 -3.602 -0.093 C20 7AL 26 7AL H1 H1 H 0 1 N N N 76.607 40.835 44.071 -1.527 -0.912 2.539 H1 7AL 27 7AL H2 H2 H 0 1 N N N 80.264 41.785 39.212 2.986 -4.550 0.516 H2 7AL 28 7AL H3 H3 H 0 1 N N N 75.395 45.563 37.345 4.455 0.216 -1.730 H3 7AL 29 7AL H4 H4 H 0 1 N N N 75.916 46.953 36.334 3.101 1.279 -2.182 H4 7AL 30 7AL H5 H5 H 0 1 N N N 76.831 45.408 36.276 4.656 1.984 -1.680 H5 7AL 31 7AL H6 H6 H 0 1 N N N 79.025 47.677 38.234 5.314 2.127 0.605 H6 7AL 32 7AL H7 H7 H 0 1 N N N 78.912 46.620 36.786 4.445 1.236 1.877 H7 7AL 33 7AL H8 H8 H 0 1 N N N 77.997 48.166 36.844 5.362 0.348 0.636 H8 7AL 34 7AL H9 H9 H 0 1 N N N 74.562 46.417 38.953 1.385 2.315 -1.493 H9 7AL 35 7AL H10 H10 H 0 1 N N N 77.054 48.035 39.667 3.254 3.309 -0.199 H10 7AL 36 7AL H11 H11 H 0 1 N N N 75.939 48.354 38.295 2.611 2.595 1.293 H11 7AL 37 7AL H12 H12 H 0 1 N N N 78.322 45.852 39.678 2.641 -0.093 1.412 H12 7AL 38 7AL H13 H13 H 0 1 N N N 76.479 46.236 41.324 0.496 1.320 1.257 H13 7AL 39 7AL H14 H14 H 0 1 N N N 74.950 45.314 41.127 -0.468 1.225 -0.236 H14 7AL 40 7AL H15 H15 H 0 1 N N N 77.862 43.814 37.489 3.382 -1.502 -1.190 H15 7AL 41 7AL H16 H16 H 0 1 N N N 79.286 44.899 37.636 4.473 -1.293 0.186 H16 7AL 42 7AL H17 H17 H 0 1 N N N 79.820 43.969 39.808 2.957 -2.456 1.671 H17 7AL 43 7AL H18 H18 H 0 1 N N N 77.959 44.361 41.389 0.470 -1.011 1.605 H18 7AL 44 7AL H19 H19 H 0 1 N N N 74.792 43.436 39.624 1.476 -1.347 -1.919 H19 7AL 45 7AL H20 H20 H 0 1 N N N 75.026 44.589 38.267 0.094 -0.229 -1.999 H20 7AL 46 7AL H21 H21 H 0 1 N N N 76.063 43.127 38.393 1.749 0.385 -2.228 H21 7AL 47 7AL H22 H22 H 0 1 N N N 75.639 43.885 42.190 -0.864 -1.246 -1.106 H22 7AL 48 7AL H23 H23 H 0 1 N N N 75.681 42.361 41.240 -1.257 -2.399 0.191 H23 7AL 49 7AL H24 H24 H 0 1 N N N 77.958 42.035 42.590 -1.755 0.574 0.057 H24 7AL 50 7AL H25 H25 H 0 1 N N N 77.797 44.168 43.739 -3.328 -1.842 1.087 H25 7AL 51 7AL H26 H26 H 0 1 N N N 78.020 43.043 47.296 -5.276 -0.094 -1.853 H26 7AL 52 7AL H27 H27 H 0 1 N N N 75.782 44.920 44.470 -4.767 -0.308 2.042 H27 7AL 53 7AL H28 H28 H 0 1 N N N 75.135 43.270 44.764 -3.668 1.023 1.559 H28 7AL 54 7AL H29 H29 H 0 1 N N N 77.214 41.016 40.777 1.249 -4.492 -0.319 H29 7AL 55 7AL H30 H30 H 0 1 N N N 78.612 40.781 39.557 -0.394 -3.604 -0.209 H30 7AL 56 # 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 7AL C11 C3 SING N N 1 7AL C12 C3 SING N N 2 7AL C3 C2 SING N N 3 7AL C3 C4 SING N N 4 7AL C7 C4 SING N N 5 7AL C7 C8 SING N N 6 7AL O4 C8 SING N N 7 7AL C2 C1 SING N N 8 7AL C4 C5 SING N N 9 7AL C13 C5 SING N N 10 7AL C8 C9 SING N N 11 7AL C1 C6 SING N N 12 7AL C1 CL1 SING N N 13 7AL C5 C6 SING N N 14 7AL C5 C10 SING N N 15 7AL C9 C20 DOUB N N 16 7AL C9 C10 SING N N 17 7AL C10 C14 SING N N 18 7AL C14 C15 SING N N 19 7AL C15 O1 SING N N 20 7AL C15 C16 SING N N 21 7AL C16 C19 SING N N 22 7AL C16 C17 SING N N 23 7AL C19 C18 SING N N 24 7AL O2 C17 DOUB N N 25 7AL C17 N1 SING N N 26 7AL C18 N1 SING N N 27 7AL C18 O3 DOUB N N 28 7AL O1 H1 SING N N 29 7AL O4 H2 SING N N 30 7AL C11 H3 SING N N 31 7AL C11 H4 SING N N 32 7AL C11 H5 SING N N 33 7AL C12 H6 SING N N 34 7AL C12 H7 SING N N 35 7AL C12 H8 SING N N 36 7AL C1 H9 SING N N 37 7AL C2 H10 SING N N 38 7AL C2 H11 SING N N 39 7AL C4 H12 SING N N 40 7AL C6 H13 SING N N 41 7AL C6 H14 SING N N 42 7AL C7 H15 SING N N 43 7AL C7 H16 SING N N 44 7AL C8 H17 SING N N 45 7AL C10 H18 SING N N 46 7AL C13 H19 SING N N 47 7AL C13 H20 SING N N 48 7AL C13 H21 SING N N 49 7AL C14 H22 SING N N 50 7AL C14 H23 SING N N 51 7AL C15 H24 SING N N 52 7AL C16 H25 SING N N 53 7AL N1 H26 SING N N 54 7AL C19 H27 SING N N 55 7AL C19 H28 SING N N 56 7AL C20 H29 SING N N 57 7AL C20 H30 SING N N 58 # 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 7AL SMILES ACDLabs 12.01 "OC(CC2C1(C(C(C)(C)CC(C1)Cl)CC(O)\C2=C)C)C3CC(NC3=O)=O" 7AL InChI InChI 1.03 "InChI=1S/C20H30ClNO4/c1-10-13(6-15(24)12-5-17(25)22-18(12)26)20(4)9-11(21)8-19(2,3)16(20)7-14(10)23/h11-16,23-24H,1,5-9H2,2-4H3,(H,22,25,26)/t11-,12+,13-,14-,15-,16-,20+/m0/s1" 7AL InChIKey InChI 1.03 LCBZIVZSFYGPBC-LWHFJPTFSA-N 7AL SMILES_CANONICAL CACTVS 3.385 "CC1(C)C[C@H](Cl)C[C@]2(C)[C@@H](C[C@H](O)[C@H]3CC(=O)NC3=O)C(=C)[C@@H](O)C[C@@H]12" 7AL SMILES CACTVS 3.385 "CC1(C)C[CH](Cl)C[C]2(C)[CH](C[CH](O)[CH]3CC(=O)NC3=O)C(=C)[CH](O)C[CH]12" 7AL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]12C[C@H](CC([C@@H]1C[C@@H](C(=C)[C@@H]2C[C@@H]([C@H]3CC(=O)NC3=O)O)O)(C)C)Cl" 7AL SMILES "OpenEye OEToolkits" 2.0.6 "CC1(CC(CC2(C1CC(C(=C)C2CC(C3CC(=O)NC3=O)O)O)C)Cl)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 7AL "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-3-{(1S)-2-[(1R,3S,4aS,7S,8aS)-7-chloro-3-hydroxy-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]-1-hydroxyethyl}pyrrolidine-2,5-dione" 7AL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R})-3-[(1~{S})-2-[(1~{R},3~{S},4~{a}~{S},7~{S},8~{a}~{S})-7-chloranyl-5,5,8~{a}-trimethyl-2-methylidene-3-oxidanyl-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7AL "Create component" 2016-09-23 EBI 7AL "Initial release" 2017-07-26 RCSB #