data_3O8 # _chem_comp.id 3O8 _chem_comp.name "1-amino-5,8-dihydroxy-4-({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-29 _chem_comp.pdbx_modified_date 2015-03-13 _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 357.361 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3O8 _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 4RC2 _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 3O8 OAC OAC O 0 1 N N N 26.170 -37.880 7.521 8.188 0.044 -0.949 OAC 3O8 1 3O8 CAK CAK C 0 1 N N N 25.594 -39.002 8.174 7.897 0.731 0.270 CAK 3O8 2 3O8 CAM CAM C 0 1 N N N 26.025 -40.371 7.615 6.462 1.260 0.228 CAM 3O8 3 3O8 NAS NAS N 0 1 N N N 24.932 -41.218 7.043 5.525 0.130 0.186 NAS 3O8 4 3O8 CAO CAO C 0 1 N N N 24.633 -40.994 5.588 4.134 0.602 0.144 CAO 3O8 5 3O8 CAQ CAQ C 0 1 N N N 23.778 -39.717 5.346 3.189 -0.601 0.101 CAQ 3O8 6 3O8 NAU NAU N 0 1 N N N 24.117 -38.890 4.134 1.802 -0.131 0.060 NAU 3O8 7 3O8 CAY CAY C 0 1 Y N N 23.558 -37.540 3.924 0.760 -1.046 0.017 CAY 3O8 8 3O8 CAI CAI C 0 1 Y N N 23.205 -36.815 5.023 1.031 -2.410 -0.121 CAI 3O8 9 3O8 CBE CBE C 0 1 Y N N 23.295 -36.927 2.630 -0.563 -0.608 0.117 CBE 3O8 10 3O8 CAJ CAJ C 0 1 Y N N 22.659 -35.578 4.931 0.006 -3.325 -0.164 CAJ 3O8 11 3O8 CBA CBA C 0 1 N N N 23.613 -37.585 1.317 -0.869 0.825 0.267 CBA 3O8 12 3O8 OAA OAA O 0 1 N N N 24.169 -38.810 1.261 0.009 1.616 0.554 OAA 3O8 13 3O8 CBF CBF C 0 1 Y N N 22.714 -35.614 2.572 -1.615 -1.547 0.072 CBF 3O8 14 3O8 CBC CBC C 0 1 Y N N 23.329 -36.894 0.032 -2.255 1.289 0.066 CBC 3O8 15 3O8 CAZ CAZ C 0 1 Y N N 22.399 -34.918 3.758 -1.324 -2.907 -0.072 CAZ 3O8 16 3O8 CBB CBB C 0 1 N N N 22.472 -34.945 1.298 -3.010 -1.086 0.177 CBB 3O8 17 3O8 OAB OAB O 0 1 N N N 21.957 -33.672 1.238 -3.907 -1.880 0.390 OAB 3O8 18 3O8 CAW CAW C 0 1 Y N N 23.615 -37.460 -1.161 -2.534 2.648 -0.083 CAW 3O8 19 3O8 NAV NAV N 0 1 N N N 21.868 -33.596 3.746 -2.352 -3.838 -0.116 NAV 3O8 20 3O8 OAE OAE O 0 1 N N N 24.188 -38.695 -1.097 -1.529 3.558 -0.043 OAE 3O8 21 3O8 CAG CAG C 0 1 Y N N 23.404 -36.775 -2.298 -3.850 3.068 -0.273 CAG 3O8 22 3O8 CAH CAH C 0 1 Y N N 22.902 -35.550 -2.280 -4.877 2.151 -0.315 CAH 3O8 23 3O8 CAX CAX C 0 1 Y N N 22.596 -34.943 -1.120 -4.617 0.790 -0.168 CAX 3O8 24 3O8 OAF OAF O 0 1 N N N 22.060 -33.671 -0.918 -5.635 -0.105 -0.212 OAF 3O8 25 3O8 CBD CBD C 0 1 Y N N 22.819 -35.619 0.048 -3.306 0.351 0.022 CBD 3O8 26 3O8 H1 H1 H 0 1 N N N 25.853 -37.081 7.925 9.083 -0.319 -0.992 H1 3O8 27 3O8 H2 H2 H 0 1 N N N 25.878 -38.962 9.236 8.007 0.044 1.109 H2 3O8 28 3O8 H3 H3 H 0 1 N N N 24.500 -38.925 8.084 8.589 1.565 0.391 H3 3O8 29 3O8 H4 H4 H 0 1 N N N 26.496 -40.936 8.433 6.270 1.859 1.118 H4 3O8 30 3O8 H5 H5 H 0 1 N N N 26.764 -40.193 6.820 6.328 1.877 -0.661 H5 3O8 31 3O8 H6 H6 H 0 1 N N N 24.097 -41.034 7.561 5.673 -0.492 0.966 H6 3O8 32 3O8 H8 H8 H 0 1 N N N 24.083 -41.865 5.203 3.925 1.196 1.034 H8 3O8 33 3O8 H9 H9 H 0 1 N N N 25.584 -40.891 5.044 3.984 1.214 -0.745 H9 3O8 34 3O8 H10 H10 H 0 1 N N N 23.887 -39.071 6.230 3.398 -1.196 -0.788 H10 3O8 35 3O8 H11 H11 H 0 1 N N N 23.366 -37.242 6.002 2.054 -2.748 -0.195 H11 3O8 36 3O8 H12 H12 H 0 1 N N N 22.410 -35.073 5.853 0.230 -4.376 -0.272 H12 3O8 37 3O8 H15 H15 H 0 1 N N N 21.717 -33.289 4.685 -3.258 -3.551 -0.309 H15 3O8 38 3O8 H16 H16 H 0 1 N N N 22.515 -32.981 3.294 -2.164 -4.776 0.044 H16 3O8 39 3O8 H17 H17 H 0 1 N N N 24.281 -38.955 -0.188 -1.136 3.747 -0.906 H17 3O8 40 3O8 H18 H18 H 0 1 N N N 23.649 -37.233 -3.245 -4.065 4.120 -0.388 H18 3O8 41 3O8 H19 H19 H 0 1 N N N 22.736 -35.030 -3.212 -5.892 2.490 -0.462 H19 3O8 42 3O8 H20 H20 H 0 1 N N N 21.952 -33.517 0.013 -5.828 -0.439 -1.098 H20 3O8 43 3O8 H7 H7 H 0 1 N N N 22.729 -40.033 5.250 3.339 -1.213 0.991 H7 3O8 44 3O8 H21 H21 H 0 1 N N N 23.843 -39.433 3.340 1.612 0.820 0.063 H21 3O8 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 3O8 CAG CAH DOUB Y N 1 3O8 CAG CAW SING Y N 2 3O8 CAH CAX SING Y N 3 3O8 CAW OAE SING N N 4 3O8 CAW CBC DOUB Y N 5 3O8 CAX OAF SING N N 6 3O8 CAX CBD DOUB Y N 7 3O8 CBC CBD SING Y N 8 3O8 CBC CBA SING N N 9 3O8 CBD CBB SING N N 10 3O8 OAB CBB DOUB N N 11 3O8 OAA CBA DOUB N N 12 3O8 CBB CBF SING N N 13 3O8 CBA CBE SING N N 14 3O8 CBF CBE DOUB Y N 15 3O8 CBF CAZ SING Y N 16 3O8 CBE CAY SING Y N 17 3O8 NAV CAZ SING N N 18 3O8 CAZ CAJ DOUB Y N 19 3O8 CAY NAU SING N N 20 3O8 CAY CAI DOUB Y N 21 3O8 NAU CAQ SING N N 22 3O8 CAJ CAI SING Y N 23 3O8 CAQ CAO SING N N 24 3O8 CAO NAS SING N N 25 3O8 NAS CAM SING N N 26 3O8 OAC CAK SING N N 27 3O8 CAM CAK SING N N 28 3O8 OAC H1 SING N N 29 3O8 CAK H2 SING N N 30 3O8 CAK H3 SING N N 31 3O8 CAM H4 SING N N 32 3O8 CAM H5 SING N N 33 3O8 NAS H6 SING N N 34 3O8 CAO H8 SING N N 35 3O8 CAO H9 SING N N 36 3O8 CAQ H10 SING N N 37 3O8 CAI H11 SING N N 38 3O8 CAJ H12 SING N N 39 3O8 NAV H15 SING N N 40 3O8 NAV H16 SING N N 41 3O8 OAE H17 SING N N 42 3O8 CAG H18 SING N N 43 3O8 CAH H19 SING N N 44 3O8 OAF H20 SING N N 45 3O8 CAQ H7 SING N N 46 3O8 NAU H21 SING N N 47 # 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 3O8 SMILES ACDLabs 12.01 "O=C2c1c(c(NCCNCCO)ccc1N)C(=O)c3c2c(O)ccc3O" 3O8 InChI InChI 1.03 "InChI=1S/C18H19N3O5/c19-9-1-2-10(21-6-5-20-7-8-22)14-13(9)17(25)15-11(23)3-4-12(24)16(15)18(14)26/h1-4,20-24H,5-8,19H2" 3O8 InChIKey InChI 1.03 NBSLQRRHRCDIHJ-UHFFFAOYSA-N 3O8 SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12" 3O8 SMILES CACTVS 3.385 "Nc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12" 3O8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c2c(c1N)C(=O)c3c(ccc(c3C2=O)O)O)NCCNCCO" 3O8 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c2c(c1N)C(=O)c3c(ccc(c3C2=O)O)O)NCCNCCO" # 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 3O8 "SYSTEMATIC NAME" ACDLabs 12.01 "1-amino-5,8-dihydroxy-4-({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione" 3O8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-azanyl-4-[2-(2-hydroxyethylamino)ethylamino]-5,8-bis(oxidanyl)anthracene-9,10-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 3O8 "Create component" 2014-09-29 RCSB 3O8 "Initial release" 2015-03-18 RCSB #