data_LC2 # _chem_comp.id LC2 _chem_comp.name "N-[(1S,2R,3E,5E,7S,9E,11E,13S,15R,19R)-7,13-dihydroxy-1,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-2-yl]-2-oxopropanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C25 H33 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Lankacidin C" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-09 _chem_comp.pdbx_modified_date 2021-03-01 _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 459.532 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LC2 _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 3JQ4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 LC2 C1 C1 C 0 1 N N N 53.288 121.576 111.859 53.288 121.576 111.859 C1 LC2 1 LC2 N1 N1 N 0 1 N N N 56.853 120.673 113.454 56.853 120.673 113.454 N1 LC2 2 LC2 O1 O1 O 0 1 N N N 52.149 120.936 111.646 52.149 120.936 111.646 O1 LC2 3 LC2 C2 C2 C 0 1 N N N 50.424 122.334 116.696 50.424 122.334 116.696 C2 LC2 4 LC2 O2 O2 O 0 1 N N N 53.333 122.747 111.860 53.333 122.747 111.860 O2 LC2 5 LC2 C3 C3 C 0 1 N N N 50.025 122.411 115.361 50.025 122.411 115.361 C3 LC2 6 LC2 O3 O3 O 0 1 N N N 52.226 124.942 118.801 52.226 124.942 118.801 O3 LC2 7 LC2 C4 C4 C 0 1 N N N 49.921 121.100 114.649 49.921 121.100 114.649 C4 LC2 8 LC2 O4 O4 O 0 1 N N N 48.235 119.120 112.433 48.235 119.120 112.433 O4 LC2 9 LC2 C5 C5 C 0 1 N N N 49.573 120.910 113.351 49.573 120.910 113.351 C5 LC2 10 LC2 O5 O5 O 0 1 N N N 55.150 118.481 112.807 55.150 118.481 112.807 O5 LC2 11 LC2 C6 C6 C 0 1 N N S 49.583 119.487 112.794 49.583 119.487 112.794 C6 LC2 12 LC2 O6 O6 O 0 1 N N N 58.228 122.518 113.154 58.228 122.518 113.154 O6 LC2 13 LC2 C7 C7 C 0 1 N N N 50.445 119.224 111.591 50.445 119.224 111.591 C7 LC2 14 LC2 O7 O7 O 0 1 N N N 59.065 119.259 113.817 59.065 119.259 113.817 O7 LC2 15 LC2 C8 C8 C 0 1 N N R 51.948 119.491 111.610 51.948 119.491 111.610 C8 LC2 16 LC2 C9 C9 C 0 1 N N R 52.805 118.844 112.730 52.805 118.844 112.730 C9 LC2 17 LC2 C10 C10 C 0 1 N N N 54.271 119.227 112.588 54.271 119.227 112.588 C10 LC2 18 LC2 C11 C11 C 0 1 N N N 52.602 117.350 112.653 52.602 117.350 112.653 C11 LC2 19 LC2 C12 C12 C 0 1 N N S 54.640 120.664 112.121 54.640 120.664 112.121 C12 LC2 20 LC2 C13 C13 C 0 1 N N N 49.715 123.758 114.551 49.715 123.758 114.551 C13 LC2 21 LC2 C14 C14 C 0 1 N N N 54.602 124.172 114.182 54.602 124.172 114.182 C14 LC2 22 LC2 C15 C15 C 0 1 N N N 55.418 120.523 110.796 55.418 120.523 110.796 C15 LC2 23 LC2 C16 C16 C 0 1 N N N 58.070 121.284 113.391 58.070 121.284 113.391 C16 LC2 24 LC2 C17 C17 C 0 1 N N N 59.341 120.387 113.617 59.341 120.387 113.617 C17 LC2 25 LC2 C18 C18 C 0 1 N N N 60.666 121.060 113.537 60.666 121.060 113.537 C18 LC2 26 LC2 C23 C23 C 0 1 N N R 55.561 121.445 113.215 55.561 121.445 113.215 C23 LC2 27 LC2 C26 C26 C 0 1 N N N 54.810 121.615 114.502 54.810 121.615 114.502 C26 LC2 28 LC2 C27 C27 C 0 1 N N N 54.393 122.869 114.881 54.393 122.869 114.881 C27 LC2 29 LC2 C28 C28 C 0 1 N N N 53.625 122.906 116.078 53.625 122.906 116.078 C28 LC2 30 LC2 C29 C29 C 0 1 N N N 53.031 123.935 116.727 53.031 123.935 116.727 C29 LC2 31 LC2 C30 C30 C 0 1 N N S 52.187 123.745 117.987 52.187 123.745 117.987 C30 LC2 32 LC2 C31 C31 C 0 1 N N N 50.634 123.549 117.576 50.634 123.549 117.576 C31 LC2 33 LC2 HN1 HN1 H 0 1 N N N 56.807 119.696 113.662 56.807 119.696 113.662 HN1 LC2 34 LC2 H2 H2 H 0 1 N N N 50.592 121.357 117.124 50.592 121.357 117.124 H2 LC2 35 LC2 HO3 HO3 H 0 1 N N N 51.699 124.813 119.581 51.699 124.813 119.580 HO3 LC2 36 LC2 H4 H4 H 0 1 N N N 50.145 120.215 115.226 50.146 120.215 115.226 H4 LC2 37 LC2 HO4 HO4 H 0 1 N N N 48.229 118.236 112.085 48.229 118.236 112.085 HO4 LC2 38 LC2 H5 H5 H 0 1 N N N 49.295 121.746 112.726 49.295 121.746 112.726 H5 LC2 39 LC2 H6 H6 H 0 1 N N N 50.019 118.891 113.609 50.019 118.891 113.609 H6 LC2 40 LC2 H7 H7 H 0 1 N N N 50.338 118.150 111.379 50.338 118.150 111.379 H7 LC2 41 LC2 H7A H7A H 0 1 N N N 50.041 119.863 110.792 50.041 119.863 110.792 H7A LC2 42 LC2 H8 H8 H 0 1 N N N 52.314 118.996 110.698 52.314 118.996 110.698 H8 LC2 43 LC2 H9 H9 H 0 1 N N N 52.490 119.210 113.718 52.489 119.210 113.718 H9 LC2 44 LC2 H11 H11 H 0 1 N N N 53.197 116.858 113.436 53.197 116.858 113.436 H11 LC2 45 LC2 H11A H11A H 0 0 N N N 51.537 117.117 112.801 51.537 117.117 112.801 H11A LC2 46 LC2 H11B H11B H 0 0 N N N 52.923 116.987 111.666 52.923 116.987 111.666 H11B LC2 47 LC2 H13 H13 H 0 1 N N N 49.423 123.508 113.520 49.423 123.508 113.520 H13 LC2 48 LC2 H13A H13A H 0 0 N N N 48.894 124.301 115.043 48.894 124.301 115.043 H13A LC2 49 LC2 H13B H13B H 0 0 N N N 50.615 124.391 114.534 50.615 124.391 114.534 H13B LC2 50 LC2 H14 H14 H 0 1 N N N 54.135 124.980 114.764 54.135 124.980 114.764 H14 LC2 51 LC2 H14A H14A H 0 0 N N N 55.680 124.367 114.085 55.680 124.367 114.085 H14A LC2 52 LC2 H14B H14B H 0 0 N N N 54.145 124.129 113.182 54.145 124.129 113.182 H14B LC2 53 LC2 H15 H15 H 0 1 N N N 56.320 119.916 110.963 56.320 119.916 110.963 H15 LC2 54 LC2 H15A H15A H 0 0 N N N 54.780 120.032 110.047 54.780 120.032 110.047 H15A LC2 55 LC2 H15B H15B H 0 0 N N N 55.709 121.520 110.434 55.708 121.520 110.434 H15B LC2 56 LC2 H18 H18 H 0 1 N N N 61.464 120.321 113.701 61.464 120.321 113.701 H18 LC2 57 LC2 H18A H18A H 0 0 N N N 60.787 121.515 112.543 60.787 121.515 112.543 H18A LC2 58 LC2 H18B H18B H 0 0 N N N 60.727 121.842 114.308 60.727 121.842 114.308 H18B LC2 59 LC2 H23 H23 H 0 1 N N N 55.810 122.442 112.822 55.810 122.442 112.823 H23 LC2 60 LC2 H26 H26 H 0 1 N N N 54.598 120.759 115.126 54.598 120.759 115.126 H26 LC2 61 LC2 H28 H28 H 0 1 N N N 53.493 121.945 116.552 53.493 121.945 116.552 H28 LC2 62 LC2 H29 H29 H 0 1 N N N 53.159 124.934 116.337 53.159 124.934 116.337 H29 LC2 63 LC2 H30 H30 H 0 1 N N N 52.586 122.875 118.528 52.586 122.875 118.529 H30 LC2 64 LC2 H31 H31 H 0 1 N N N 50.302 124.442 117.026 50.302 124.442 117.026 H31 LC2 65 LC2 H31A H31A H 0 0 N N N 50.042 123.423 118.494 50.042 123.423 118.494 H31A LC2 66 # # 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 LC2 C1 O1 SING N N 1 LC2 C1 O2 DOUB N N 2 LC2 C1 C12 SING N N 3 LC2 N1 C16 SING N N 4 LC2 N1 C23 SING N N 5 LC2 O1 C8 SING N N 6 LC2 C2 C3 DOUB N N 7 LC2 C2 C31 SING N E 8 LC2 C3 C4 SING N N 9 LC2 C3 C13 SING N N 10 LC2 O3 C30 SING N N 11 LC2 C4 C5 DOUB N N 12 LC2 O4 C6 SING N N 13 LC2 C5 C6 SING N N 14 LC2 O5 C10 DOUB N E 15 LC2 C6 C7 SING N N 16 LC2 O6 C16 DOUB N N 17 LC2 C7 C8 SING N N 18 LC2 O7 C17 DOUB N N 19 LC2 C8 C9 SING N N 20 LC2 C9 C10 SING N N 21 LC2 C9 C11 SING N N 22 LC2 C10 C12 SING N N 23 LC2 C12 C15 SING N N 24 LC2 C12 C23 SING N N 25 LC2 C14 C27 SING N N 26 LC2 C16 C17 SING N N 27 LC2 C17 C18 SING N N 28 LC2 C23 C26 SING N N 29 LC2 C26 C27 DOUB N N 30 LC2 C27 C28 SING N N 31 LC2 C28 C29 DOUB N N 32 LC2 C29 C30 SING N N 33 LC2 C30 C31 SING N N 34 LC2 N1 HN1 SING N N 35 LC2 C2 H2 SING N N 36 LC2 O3 HO3 SING N N 37 LC2 C4 H4 SING N N 38 LC2 O4 HO4 SING N N 39 LC2 C5 H5 SING N N 40 LC2 C6 H6 SING N N 41 LC2 C7 H7 SING N N 42 LC2 C7 H7A SING N N 43 LC2 C8 H8 SING N N 44 LC2 C9 H9 SING N N 45 LC2 C11 H11 SING N N 46 LC2 C11 H11A SING N N 47 LC2 C11 H11B SING N N 48 LC2 C13 H13 SING N N 49 LC2 C13 H13A SING N N 50 LC2 C13 H13B SING N N 51 LC2 C14 H14 SING N N 52 LC2 C14 H14A SING N N 53 LC2 C14 H14B SING N N 54 LC2 C15 H15 SING N N 55 LC2 C15 H15A SING N N 56 LC2 C15 H15B SING N E 57 LC2 C18 H18 SING N N 58 LC2 C18 H18A SING N N 59 LC2 C18 H18B SING N E 60 LC2 C23 H23 SING N N 61 LC2 C26 H26 SING N N 62 LC2 C28 H28 SING N N 63 LC2 C29 H29 SING N N 64 LC2 C30 H30 SING N N 65 LC2 C31 H31 SING N N 66 LC2 C31 H31A SING N N 67 # # 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 LC2 SMILES ACDLabs 11.02 "O=C(C(=O)NC2C=C(C=CC(O)CC=C(C=CC(O)CC1OC(=O)C2(C(=O)C1C)C)C)C)C" LC2 SMILES_CANONICAL CACTVS 3.352 "C[C@@H]1[C@H]2C[C@H](O)/C=C/C(=C/C[C@H](O)/C=C/C(=C/[C@@H](NC(=O)C(C)=O)[C@](C)(C(=O)O2)C1=O)C)C" LC2 SMILES CACTVS 3.352 "C[CH]1[CH]2C[CH](O)C=CC(=CC[CH](O)C=CC(=C[CH](NC(=O)C(C)=O)[C](C)(C(=O)O2)C1=O)C)C" LC2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@@H]1[C@H]2C[C@@H](/C=C/C(=C/C[C@@H](/C=C/C(=C/[C@H]([C@@](C1=O)(C(=O)O2)C)NC(=O)C(=O)C)/C)O)/C)O" LC2 SMILES "OpenEye OEToolkits" 1.7.0 "CC1C2CC(C=CC(=CCC(C=CC(=CC(C(C1=O)(C(=O)O2)C)NC(=O)C(=O)C)C)O)C)O" LC2 InChI InChI 1.03 "InChI=1S/C25H33NO7/c1-14-6-9-18(28)10-8-15(2)12-21(26-23(31)17(4)27)25(5)22(30)16(3)20(33-24(25)32)13-19(29)11-7-14/h6-8,10-12,16,18-21,28-29H,9,13H2,1-5H3,(H,26,31)/b10-8+,11-7+,14-6+,15-12+/t16-,18+,19-,20-,21-,25+/m1/s1" LC2 InChIKey InChI 1.03 ATDILMLBOZKFGI-JUTMVFGESA-N # # 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 LC2 "SYSTEMATIC NAME" ACDLabs 11.02 "N-[(1S,2R,3E,5E,7S,9E,11E,13S,15R,19R)-7,13-dihydroxy-1,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-2-yl]-2-oxopropanamide" LC2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-[(1R,3S,4E,6E,9S,10E,12E,14R,15S,17R)-3,9-dihydroxy-6,12,15,17-tetramethyl-16,19-dioxo-18-oxabicyclo[13.2.2]nonadeca-4,6,10,12-tetraen-14-yl]-2-oxo-propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LC2 "Create component" 2009-09-09 PDBJ LC2 "Modify descriptor" 2011-06-04 RCSB LC2 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LC2 _pdbx_chem_comp_synonyms.name "Lankacidin C" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##