data_5BD # _chem_comp.id 5BD _chem_comp.name "N,N'-(9,10-dioxo-9,10-dihydroanthracene-2,7-diyl)bis[2-(dimethylamino)acetamide]" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H24 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-24 _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 408.450 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5BD _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 3GDD _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 5BD C1 C1 C 0 1 Y N N -3.223 1.828 -2.748 -2.488 -3.141 0.359 C1 5BD 1 5BD C2 C2 C 0 1 Y N N -2.105 1.383 -2.024 -3.681 -2.480 0.148 C2 5BD 2 5BD C3 C3 C 0 1 Y N N -2.059 0.070 -1.504 -3.687 -1.156 -0.276 C3 5BD 3 5BD C5 C5 C 0 1 Y N N -7.703 -1.567 -3.473 2.486 -0.484 -0.490 C5 5BD 4 5BD C6 C6 C 0 1 Y N N -8.888 -1.117 -4.099 3.686 -1.156 -0.275 C6 5BD 5 5BD C7 C7 C 0 1 Y N N -8.877 0.186 -4.642 3.681 -2.481 0.149 C7 5BD 6 5BD C8 C8 C 0 1 Y N N -7.750 1.017 -4.533 2.487 -3.140 0.363 C8 5BD 7 5BD C9 C9 C 0 1 N N N -0.032 0.119 -0.227 -5.011 0.813 -0.200 C9 5BD 8 5BD C11 C11 C 0 1 Y N N -4.330 0.975 -2.993 -1.278 -2.481 0.148 C11 5BD 9 5BD C12 C12 C 0 1 Y N N -4.296 -0.354 -2.479 -1.279 -1.140 -0.280 C12 5BD 10 5BD C13 C13 C 0 1 N N N -5.388 -1.210 -2.701 -0.000 -0.434 -0.506 C13 5BD 11 5BD C14 C14 C 0 1 N N N -5.451 1.406 -3.724 -0.000 -3.183 0.374 C14 5BD 12 5BD O1 O1 O 0 1 N N N -0.060 1.290 0.129 -4.038 1.441 0.161 O1 5BD 13 5BD N1 N1 N 0 1 N N N -1.036 -0.461 -0.823 -4.898 -0.499 -0.486 N1 5BD 14 5BD C4 C4 C 0 1 Y N N -3.157 -0.779 -1.745 -2.486 -0.484 -0.490 C4 5BD 15 5BD O2 O2 O 0 1 N N N -5.326 -2.377 -2.328 0.000 0.723 -0.876 O2 5BD 16 5BD O3 O3 O 0 1 N N N -5.450 2.523 -4.232 -0.000 -4.341 0.744 O3 5BD 17 5BD C15 C15 C 0 1 Y N N -6.576 0.575 -3.873 1.278 -2.480 0.150 C15 5BD 18 5BD C16 C16 C 0 1 Y N N -6.550 -0.748 -3.343 1.279 -1.140 -0.281 C16 5BD 19 5BD N2 N2 N 0 1 N N N -10.048 -1.778 -4.241 4.898 -0.499 -0.485 N2 5BD 20 5BD C10 C10 C 0 1 N N N -10.589 -2.864 -3.748 5.011 0.813 -0.200 C10 5BD 21 5BD O4 O4 O 0 1 N N N -11.761 -3.044 -4.077 4.039 1.441 0.161 O4 5BD 22 5BD H1 H1 H 0 1 N N N -3.241 2.840 -3.126 -2.491 -4.168 0.693 H1 5BD 23 5BD H2 H2 H 0 1 N N N -1.272 2.051 -1.863 -4.616 -2.995 0.312 H2 5BD 24 5BD H5 H5 H 0 1 N N N -7.673 -2.572 -3.079 2.493 0.545 -0.819 H5 5BD 25 5BD H7 H7 H 0 1 N N N -9.755 0.552 -5.153 4.616 -2.995 0.313 H7 5BD 26 5BD H8 H8 H 0 1 N N N -7.778 2.009 -4.959 2.490 -4.169 0.691 H8 5BD 27 5BD C17 C17 C 0 1 N N N 1.160 -0.647 0.088 -6.346 1.500 -0.329 C17 5BD 28 5BD H4 H4 H 0 1 N N N -3.132 -1.787 -1.358 -2.493 0.545 -0.819 H4 5BD 29 5BD HN2 HN2 H 0 1 N N N -10.656 -1.323 -4.892 5.659 -0.987 -0.837 HN2 5BD 30 5BD C18 C18 C 0 1 N N N -9.989 -3.850 -2.867 6.346 1.500 -0.329 C18 5BD 31 5BD H81 H81 H 0 1 N N N -1.043 -1.459 -0.762 -5.660 -0.986 -0.838 H81 5BD 32 5BD H9 H9 H 0 1 N N N 1.008 -1.684 -0.247 -7.066 1.023 0.336 H9 5BD 33 5BD N3 N3 N 0 1 N N N 1.458 -0.661 1.556 -6.206 2.916 0.037 N3 5BD 34 5BD H10 H10 H 0 1 N N N 2.010 -0.173 -0.424 -6.696 1.424 -1.358 H10 5BD 35 5BD H11 H11 H 0 1 N N N -9.501 -3.329 -2.030 7.066 1.023 0.336 H11 5BD 36 5BD H12 H12 H 0 1 N N N -10.782 -4.520 -2.503 6.697 1.423 -1.358 H12 5BD 37 5BD N4 N4 N 0 1 N N N -8.968 -4.671 -3.587 6.206 2.916 0.036 N4 5BD 38 5BD C19 C19 C 0 1 N N N 2.852 -1.100 1.851 -7.421 3.670 -0.300 C19 5BD 39 5BD C20 C20 C 0 1 N N N 0.455 -1.405 2.375 -5.874 3.062 1.461 C20 5BD 40 5BD H13 H13 H 0 1 N N N 0.864 -1.588 3.380 -4.933 2.552 1.668 H13 5BD 41 5BD H14 H14 H 0 1 N N N -0.466 -0.809 2.457 -5.775 4.120 1.704 H14 5BD 42 5BD H15 H15 H 0 1 N N N 0.228 -2.366 1.891 -6.666 2.621 2.066 H15 5BD 43 5BD H16 H16 H 0 1 N N N 3.410 -1.208 0.909 -8.270 3.251 0.241 H16 5BD 44 5BD H17 H17 H 0 1 N N N 3.346 -0.350 2.486 -7.290 4.715 -0.019 H17 5BD 45 5BD H18 H18 H 0 1 N N N 2.828 -2.066 2.376 -7.605 3.602 -1.372 H18 5BD 46 5BD C21 C21 C 0 1 N N N -8.016 -5.356 -2.660 5.874 3.062 1.460 C21 5BD 47 5BD C22 C22 C 0 1 N N N -9.572 -5.641 -4.556 7.421 3.669 -0.301 C22 5BD 48 5BD H19 H19 H 0 1 N N N -7.059 -5.524 -3.175 6.667 2.622 2.065 H19 5BD 49 5BD H20 H20 H 0 1 N N N -7.850 -4.726 -1.774 5.776 4.120 1.703 H20 5BD 50 5BD H21 H21 H 0 1 N N N -8.439 -6.322 -2.349 4.933 2.553 1.668 H21 5BD 51 5BD H22 H22 H 0 1 N N N -9.720 -5.146 -5.527 7.605 3.601 -1.373 H22 5BD 52 5BD H23 H23 H 0 1 N N N -8.898 -6.501 -4.682 7.291 4.714 -0.020 H23 5BD 53 5BD H24 H24 H 0 1 N N N -10.542 -5.988 -4.170 8.270 3.251 0.241 H24 5BD 54 # 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 5BD C1 C2 DOUB Y N 1 5BD C1 C11 SING Y N 2 5BD C1 H1 SING N N 3 5BD C2 C3 SING Y N 4 5BD C2 H2 SING N N 5 5BD C3 N1 SING N N 6 5BD C3 C4 DOUB Y N 7 5BD C5 C6 DOUB Y N 8 5BD C5 C16 SING Y N 9 5BD C5 H5 SING N N 10 5BD C6 C7 SING Y N 11 5BD C6 N2 SING N N 12 5BD C7 C8 DOUB Y N 13 5BD C7 H7 SING N N 14 5BD C8 C15 SING Y N 15 5BD C8 H8 SING N N 16 5BD C9 O1 DOUB N N 17 5BD C9 N1 SING N N 18 5BD C9 C17 SING N N 19 5BD C11 C12 DOUB Y N 20 5BD C11 C14 SING N N 21 5BD C12 C13 SING N N 22 5BD C12 C4 SING Y N 23 5BD C13 O2 DOUB N N 24 5BD C13 C16 SING N N 25 5BD C14 O3 DOUB N N 26 5BD C14 C15 SING N N 27 5BD N1 H81 SING N N 28 5BD C4 H4 SING N N 29 5BD C15 C16 DOUB Y N 30 5BD N2 C10 SING N N 31 5BD N2 HN2 SING N N 32 5BD C10 O4 DOUB N N 33 5BD C10 C18 SING N N 34 5BD C17 H9 SING N N 35 5BD C17 N3 SING N N 36 5BD C17 H10 SING N N 37 5BD C18 H11 SING N N 38 5BD C18 H12 SING N N 39 5BD C18 N4 SING N N 40 5BD N3 C19 SING N N 41 5BD N3 C20 SING N N 42 5BD N4 C21 SING N N 43 5BD N4 C22 SING N N 44 5BD C19 H16 SING N N 45 5BD C19 H17 SING N N 46 5BD C19 H18 SING N N 47 5BD C20 H13 SING N N 48 5BD C20 H14 SING N N 49 5BD C20 H15 SING N N 50 5BD C21 H19 SING N N 51 5BD C21 H20 SING N N 52 5BD C21 H21 SING N N 53 5BD C22 H22 SING N N 54 5BD C22 H23 SING N N 55 5BD C22 H24 SING N N 56 # 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 5BD SMILES ACDLabs 10.04 "O=C(Nc3ccc2C(=O)c1c(cc(cc1)NC(=O)CN(C)C)C(=O)c2c3)CN(C)C" 5BD SMILES_CANONICAL CACTVS 3.341 "CN(C)CC(=O)Nc1ccc2C(=O)c3ccc(NC(=O)CN(C)C)cc3C(=O)c2c1" 5BD SMILES CACTVS 3.341 "CN(C)CC(=O)Nc1ccc2C(=O)c3ccc(NC(=O)CN(C)C)cc3C(=O)c2c1" 5BD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)CC(=O)Nc1ccc2c(c1)C(=O)c3cc(ccc3C2=O)NC(=O)CN(C)C" 5BD SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)CC(=O)Nc1ccc2c(c1)C(=O)c3cc(ccc3C2=O)NC(=O)CN(C)C" 5BD InChI InChI 1.03 "InChI=1S/C22H24N4O4/c1-25(2)11-19(27)23-13-5-7-15-17(9-13)22(30)18-10-14(6-8-16(18)21(15)29)24-20(28)12-26(3)4/h5-10H,11-12H2,1-4H3,(H,23,27)(H,24,28)" 5BD InChIKey InChI 1.03 BQUQDCVNESTXAU-UHFFFAOYSA-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 5BD "SYSTEMATIC NAME" ACDLabs 10.04 "N,N'-(9,10-dioxo-9,10-dihydroanthracene-2,7-diyl)bis[2-(dimethylamino)acetamide]" 5BD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-dimethylamino-N-[7-(2-dimethylaminoethanoylamino)-9,10-dioxo-anthracen-2-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5BD "Create component" 2009-03-24 RCSB 5BD "Modify descriptor" 2011-06-04 RCSB #