data_4DM # _chem_comp.id 4DM _chem_comp.name "(4aS,12aS)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-06 _chem_comp.pdbx_modified_date 2011-06-04 _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 383.351 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4DM _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 3FK7 _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 4DM C4 C4 C 0 1 N N N 33.103 5.365 11.055 -1.455 1.225 -1.250 C4 4DM 1 4DM C3 C3 C 0 1 N N N 33.310 6.150 9.783 -2.736 0.464 -1.423 C3 4DM 2 4DM O3 O3 O 0 1 N N N 34.068 7.228 9.915 -3.221 0.292 -2.661 O3 4DM 3 4DM C2 C2 C 0 1 N N N 32.775 5.800 8.587 -3.431 -0.064 -0.362 C2 4DM 4 4DM C1 C1 C 0 1 N N N 32.154 4.601 8.463 -2.932 0.117 1.004 C1 4DM 5 4DM C5 C5 C 0 1 N N N 34.038 3.202 10.243 0.058 2.389 0.356 C5 4DM 6 4DM C6 C6 C 0 1 Y N N 34.745 0.865 9.751 2.379 1.709 -0.116 C6 4DM 7 4DM O12 O12 O 0 1 N N N 30.164 2.124 9.136 -0.870 -1.610 0.791 O12 4DM 8 4DM C12 C12 C 0 1 N N N 31.314 2.442 9.405 -0.541 -0.442 0.800 C12 4DM 9 4DM C1B C1B C 0 1 Y N N 32.424 1.427 9.395 0.824 -0.032 0.444 C1B 4DM 10 4DM C11 C11 C 0 1 Y N N 32.161 0.126 8.981 1.821 -1.005 0.326 C11 4DM 11 4DM O11 O11 O 0 1 N N N 31.000 -0.204 8.636 1.531 -2.309 0.544 O11 4DM 12 4DM C1A C1A C 0 1 Y N N 33.192 -0.814 8.947 3.127 -0.616 -0.021 C1A 4DM 13 4DM C10 C10 C 0 1 Y N N 32.938 -2.120 8.533 4.161 -1.564 -0.148 C10 4DM 14 4DM O10 O10 O 0 1 N N N 31.688 -2.512 8.156 3.914 -2.881 0.071 O10 4DM 15 4DM C9 C9 C 0 1 Y N N 33.970 -3.044 8.507 5.427 -1.143 -0.496 C9 4DM 16 4DM C8 C8 C 0 1 Y N N 35.251 -2.676 8.886 5.690 0.204 -0.720 C8 4DM 17 4DM C7 C7 C 0 1 Y N N 35.515 -1.380 9.301 4.708 1.141 -0.602 C7 4DM 18 4DM C61 C61 C 0 1 Y N N 34.485 -0.443 9.335 3.406 0.754 -0.248 C61 4DM 19 4DM C62 C62 C 0 1 N N N 36.137 1.276 10.166 2.680 3.166 -0.353 C62 4DM 20 4DM C51 C51 C 0 1 Y N N 33.719 1.794 9.781 1.119 1.328 0.224 C51 4DM 21 4DM C1C C1C C 0 1 N N S 31.650 3.882 9.700 -1.524 0.647 1.177 C1C 4DM 22 4DM O1 O1 O 0 1 N N N 32.024 4.043 7.377 -3.624 -0.148 1.965 O1 4DM 23 4DM O1C O1C O 0 1 N N N 30.492 4.533 10.227 -1.306 1.089 2.519 O1C 4DM 24 4DM C41 C41 C 0 1 N N S 32.774 3.924 10.724 -1.336 1.793 0.164 C41 4DM 25 4DM C21 C21 C 0 1 N N N 32.904 6.671 7.556 -4.676 -0.811 -0.598 C21 4DM 26 4DM O21 O21 O 0 1 N N N 33.480 7.733 7.728 -5.752 -0.273 -0.418 O21 4DM 27 4DM N21 N21 N 0 1 N N N 32.444 6.430 6.400 -4.625 -2.092 -1.013 N21 4DM 28 4DM H4 H4 H 0 1 N N N 34.023 5.399 11.658 -0.614 0.558 -1.440 H4 4DM 29 4DM H4A H4A H 0 1 N N N 32.269 5.806 11.621 -1.427 2.046 -1.968 H4A 4DM 30 4DM HO3 HO3 H 0 1 N N N 34.249 7.377 10.835 -4.006 -0.266 -2.751 HO3 4DM 31 4DM H5 H5 H 0 1 N N N 34.758 3.151 11.073 0.122 2.839 1.347 H5 4DM 32 4DM H5A H5A H 0 1 N N N 34.460 3.762 9.395 0.225 3.159 -0.398 H5A 4DM 33 4DM HO11 HO11 H 0 0 N N N 30.452 -0.287 9.407 1.249 -2.787 -0.247 HO11 4DM 34 4DM HO10 HO10 H 0 0 N N N 31.139 -2.603 8.926 3.642 -3.366 -0.720 HO10 4DM 35 4DM H9 H9 H 0 1 N N N 33.775 -4.058 8.189 6.223 -1.867 -0.595 H9 4DM 36 4DM H8 H8 H 0 1 N N N 36.049 -3.403 8.858 6.688 0.512 -0.993 H8 4DM 37 4DM H7 H7 H 0 1 N N N 36.515 -1.098 9.597 4.932 2.183 -0.781 H7 4DM 38 4DM H62 H62 H 0 1 N N N 36.772 1.376 9.273 2.520 3.404 -1.405 H62 4DM 39 4DM H62A H62A H 0 0 N N N 36.092 2.240 10.694 2.021 3.778 0.263 H62A 4DM 40 4DM H62B H62B H 0 0 N N N 36.561 0.511 10.833 3.718 3.370 -0.089 H62B 4DM 41 4DM HO1C HO1C H 0 0 N N N 30.606 4.677 11.159 -1.420 0.397 3.184 HO1C 4DM 42 4DM H41 H41 H 0 1 N N N 32.420 3.395 11.621 -2.091 2.564 0.316 H41 4DM 43 4DM HN21 HN21 H 0 0 N N N 31.990 5.540 6.357 -3.770 -2.544 -1.087 HN21 4DM 44 4DM HN2A HN2A H 0 0 N N N 32.525 7.055 5.624 -5.444 -2.562 -1.238 HN2A 4DM 45 # 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 4DM C4 C3 SING N N 1 4DM C4 C41 SING N N 2 4DM C3 O3 SING N N 3 4DM C3 C2 DOUB N N 4 4DM C2 C1 SING N N 5 4DM C2 C21 SING N N 6 4DM C1 C1C SING N N 7 4DM C1 O1 DOUB N N 8 4DM C5 C51 SING N N 9 4DM C5 C41 SING N N 10 4DM C6 C61 DOUB Y N 11 4DM C6 C62 SING N N 12 4DM C6 C51 SING Y N 13 4DM O12 C12 DOUB N N 14 4DM C12 C1B SING N N 15 4DM C12 C1C SING N N 16 4DM C1B C11 SING Y N 17 4DM C1B C51 DOUB Y N 18 4DM C11 O11 SING N N 19 4DM C11 C1A DOUB Y N 20 4DM C1A C10 SING Y N 21 4DM C1A C61 SING Y N 22 4DM C10 O10 SING N N 23 4DM C10 C9 DOUB Y N 24 4DM C9 C8 SING Y N 25 4DM C8 C7 DOUB Y N 26 4DM C7 C61 SING Y N 27 4DM C1C O1C SING N N 28 4DM C1C C41 SING N N 29 4DM C21 O21 DOUB N N 30 4DM C21 N21 SING N N 31 4DM C4 H4 SING N N 32 4DM C4 H4A SING N N 33 4DM O3 HO3 SING N N 34 4DM C5 H5 SING N N 35 4DM C5 H5A SING N N 36 4DM O11 HO11 SING N N 37 4DM O10 HO10 SING N N 38 4DM C9 H9 SING N N 39 4DM C8 H8 SING N N 40 4DM C7 H7 SING N N 41 4DM C62 H62 SING N N 42 4DM C62 H62A SING N N 43 4DM C62 H62B SING N N 44 4DM O1C HO1C SING N N 45 4DM C41 H41 SING N N 46 4DM N21 HN21 SING N N 47 4DM N21 HN2A SING N N 48 # 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 4DM SMILES ACDLabs 10.04 "O=C(N)C3=C(O)CC4Cc2c(c1cccc(O)c1c(O)c2C(=O)C4(O)C3=O)C" 4DM SMILES_CANONICAL CACTVS 3.341 "Cc1c2C[C@H]3CC(=C(C(N)=O)C(=O)[C@@]3(O)C(=O)c2c(O)c4c(O)cccc14)O" 4DM SMILES CACTVS 3.341 "Cc1c2C[CH]3CC(=C(C(N)=O)C(=O)[C]3(O)C(=O)c2c(O)c4c(O)cccc14)O" 4DM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c2cccc(c2c(c3c1C[C@H]4CC(=C(C(=O)[C@]4(C3=O)O)C(=O)N)O)O)O" 4DM SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c2cccc(c2c(c3c1CC4CC(=C(C(=O)C4(C3=O)O)C(=O)N)O)O)O" 4DM InChI InChI 1.03 "InChI=1S/C20H17NO7/c1-7-9-3-2-4-11(22)13(9)16(24)14-10(7)5-8-6-12(23)15(19(21)27)18(26)20(8,28)17(14)25/h2-4,8,22-24,28H,5-6H2,1H3,(H2,21,27)/t8-,20-/m0/s1" 4DM InChIKey InChI 1.03 UEDQTQIXNDMDID-FHZGZLOMSA-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 4DM "SYSTEMATIC NAME" ACDLabs 10.04 "(4aS,12aS)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide" 4DM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4aS,12aS)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4DM "Create component" 2009-01-06 PDBJ 4DM "Modify aromatic_flag" 2011-06-04 RCSB 4DM "Modify descriptor" 2011-06-04 RCSB #