data_58J # _chem_comp.id 58J _chem_comp.name 4-Methoxydehydrocyclopeptin _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-20 _chem_comp.pdbx_modified_date 2015-11-20 _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 308.331 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 58J _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 5DAV _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 58J C4 C1 C 0 1 N N N -25.111 -20.146 -3.265 1.367 0.442 -1.366 C4 58J 1 58J C7 C2 C 0 1 N N N -25.339 -22.432 -3.622 0.658 -1.434 -0.094 C7 58J 2 58J C8 C3 C 0 1 N N N -24.775 -23.560 -3.136 -0.394 -1.626 0.735 C8 58J 3 58J C10 C4 C 0 1 Y N N -24.100 -25.048 -1.267 -2.858 -1.368 0.947 C10 58J 4 58J C13 C5 C 0 1 Y N N -22.969 -23.023 0.103 -2.713 1.180 -0.157 C13 58J 5 58J C15 C6 C 0 1 N N N -25.879 -22.470 -4.985 1.956 -2.082 0.153 C15 58J 6 58J C20 C7 C 0 1 Y N N -22.986 -19.290 -6.799 4.072 1.926 1.561 C20 58J 7 58J C22 C8 C 0 1 N N N -22.223 -23.507 2.813 -6.295 0.780 0.505 C22 58J 8 58J O16 O1 O 0 1 N N N -26.433 -23.463 -5.299 2.022 -3.296 0.209 O16 58J 9 58J N17 N1 N 0 1 N N N -25.740 -21.442 -5.807 3.059 -1.352 0.315 N17 58J 10 58J C18 C9 C 0 1 Y N N -24.730 -20.543 -5.729 3.091 0.033 0.431 C18 58J 11 58J C3 C10 C 0 1 Y N N -24.382 -19.917 -4.550 2.321 0.896 -0.348 C3 58J 12 58J C19 C11 C 0 1 Y N N -24.010 -20.213 -6.859 3.969 0.565 1.381 C19 58J 13 58J C1 C12 C 0 1 Y N N -22.644 -18.682 -5.625 3.312 2.790 0.777 C1 58J 14 58J C2 C13 C 0 1 Y N N -23.375 -18.999 -4.517 2.446 2.284 -0.162 C2 58J 15 58J N6 N2 N 0 1 N N N -25.514 -21.346 -2.884 0.554 -0.608 -1.225 N6 58J 16 58J C23 C14 C 0 1 N N N -26.242 -21.489 -1.674 -0.449 -0.898 -2.252 C23 58J 17 58J O5 O2 O 0 1 N N N -25.332 -19.145 -2.652 1.308 1.067 -2.407 O5 58J 18 58J C9 C15 C 0 1 Y N N -24.150 -23.782 -1.816 -1.622 -0.838 0.560 C9 58J 19 58J C14 C16 C 0 1 Y N N -23.549 -22.775 -1.132 -1.560 0.445 0.005 C14 58J 20 58J C12 C17 C 0 1 Y N N -22.964 -24.283 0.663 -3.937 0.651 0.235 C12 58J 21 58J O21 O3 O 0 1 N N N -22.379 -24.521 1.860 -5.071 1.383 0.082 O21 58J 22 58J C11 C18 C 0 1 Y N N -23.543 -25.297 -0.028 -4.006 -0.625 0.781 C11 58J 23 58J H1 H1 H 0 1 N N N -24.782 -24.411 -3.800 -0.331 -2.359 1.526 H1 58J 24 58J H2 H2 H 0 1 N N N -24.512 -25.874 -1.827 -2.912 -2.359 1.372 H2 58J 25 58J H3 H3 H 0 1 N N N -22.509 -22.207 0.641 -2.666 2.172 -0.581 H3 58J 26 58J H4 H4 H 0 1 N N N -22.443 -19.043 -7.700 4.751 2.324 2.301 H4 58J 27 58J H5 H5 H 0 1 N N N -21.727 -23.915 3.706 -7.120 1.470 0.328 H5 58J 28 58J H6 H6 H 0 1 N N N -21.609 -22.698 2.390 -6.461 -0.138 -0.058 H6 58J 29 58J H7 H7 H 0 1 N N N -23.211 -23.110 3.091 -6.237 0.548 1.569 H7 58J 30 58J H8 H8 H 0 1 N N N -26.422 -21.322 -6.529 3.905 -1.823 0.368 H8 58J 31 58J H9 H9 H 0 1 N N N -24.251 -20.683 -7.801 4.561 -0.101 1.991 H9 58J 32 58J H10 H10 H 0 1 N N N -21.827 -17.978 -5.575 3.393 3.858 0.917 H10 58J 33 58J H11 H11 H 0 1 N N N -23.148 -18.506 -3.583 1.856 2.959 -0.763 H11 58J 34 58J H12 H12 H 0 1 N N N -26.309 -20.514 -1.168 -0.363 -0.171 -3.060 H12 58J 35 58J H13 H13 H 0 1 N N N -27.254 -21.857 -1.897 -0.286 -1.901 -2.646 H13 58J 36 58J H14 H14 H 0 1 N N N -25.727 -22.207 -1.019 -1.446 -0.838 -1.814 H14 58J 37 58J H15 H15 H 0 1 N N N -23.523 -21.780 -1.550 -0.609 0.859 -0.296 H15 58J 38 58J H16 H16 H 0 1 N N N -23.568 -26.293 0.388 -4.960 -1.035 1.076 H16 58J 39 # 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 58J C19 C20 DOUB Y N 1 58J C19 C18 SING Y N 2 58J C20 C1 SING Y N 3 58J N17 C18 SING N N 4 58J N17 C15 SING N N 5 58J C18 C3 DOUB Y N 6 58J C1 C2 DOUB Y N 7 58J O16 C15 DOUB N N 8 58J C15 C7 SING N N 9 58J C3 C2 SING Y N 10 58J C3 C4 SING N N 11 58J C7 C8 DOUB N Z 12 58J C7 N6 SING N N 13 58J C4 N6 SING N N 14 58J C4 O5 DOUB N N 15 58J C8 C9 SING N N 16 58J N6 C23 SING N N 17 58J C9 C10 DOUB Y N 18 58J C9 C14 SING Y N 19 58J C10 C11 SING Y N 20 58J C14 C13 DOUB Y N 21 58J C11 C12 DOUB Y N 22 58J C13 C12 SING Y N 23 58J C12 O21 SING N N 24 58J O21 C22 SING N N 25 58J C8 H1 SING N N 26 58J C10 H2 SING N N 27 58J C13 H3 SING N N 28 58J C20 H4 SING N N 29 58J C22 H5 SING N N 30 58J C22 H6 SING N N 31 58J C22 H7 SING N N 32 58J N17 H8 SING N N 33 58J C19 H9 SING N N 34 58J C1 H10 SING N N 35 58J C2 H11 SING N N 36 58J C23 H12 SING N N 37 58J C23 H13 SING N N 38 58J C23 H14 SING N N 39 58J C14 H15 SING N N 40 58J C11 H16 SING N N 41 # 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 58J SMILES ACDLabs 12.01 "C2(N(/C(=C\c1ccc(cc1)OC)C(=O)Nc3c2cccc3)C)=O" 58J InChI InChI 1.03 "InChI=1S/C18H16N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h3-11H,1-2H3,(H,19,21)/b16-11-" 58J InChIKey InChI 1.03 MWFWGXGLRBDFOQ-WJDWOHSUSA-N 58J SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)/C=C/2N(C)C(=O)c3ccccc3NC/2=O" 58J SMILES CACTVS 3.385 "COc1ccc(cc1)C=C2N(C)C(=O)c3ccccc3NC2=O" 58J SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1/C(=C\c2ccc(cc2)OC)/C(=O)Nc3ccccc3C1=O" 58J SMILES "OpenEye OEToolkits" 1.9.2 "CN1C(=Cc2ccc(cc2)OC)C(=O)Nc3ccccc3C1=O" # 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 58J "SYSTEMATIC NAME" ACDLabs 12.01 "(3Z)-3-(4-methoxybenzylidene)-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione" 58J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3Z)-3-[(4-methoxyphenyl)methylidene]-4-methyl-1H-1,4-benzodiazepine-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 58J "Create component" 2015-08-20 EBI 58J "Initial release" 2015-11-25 RCSB #