data_1TJ # _chem_comp.id 1TJ _chem_comp.name "1,8-dihydroxy-3-methyltetraphene-6,7,12(5H)-trione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H12 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 11-DEOXY-6-OXYLANDOMYCINONE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-30 _chem_comp.pdbx_modified_date 2020-06-17 _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 320.296 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1TJ _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 4KWI _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 1TJ OAD OAD O 0 1 N N N -12.433 3.031 -42.810 0.019 -2.348 0.610 OAD 1TJ 1 1TJ CAV CAV C 0 1 N N N -12.991 2.470 -41.868 -0.498 -1.288 0.322 CAV 1TJ 2 1TJ CAT CAT C 0 1 N N N -14.393 2.453 -41.766 0.328 -0.063 0.172 CAT 1TJ 3 1TJ CAS CAS C 0 1 Y N N -15.282 3.060 -42.687 1.787 -0.147 0.075 CAS 1TJ 4 1TJ CAO CAO C 0 1 Y N N -14.946 4.173 -43.476 2.408 -1.399 -0.110 CAO 1TJ 5 1TJ OAE OAE O 0 1 N N N -13.682 4.668 -43.389 1.661 -2.528 -0.169 OAE 1TJ 6 1TJ CAJ CAJ C 0 1 Y N N -15.865 4.748 -44.352 3.787 -1.467 -0.231 CAJ 1TJ 7 1TJ CAN CAN C 0 1 Y N N -17.157 4.239 -44.436 4.544 -0.314 -0.155 CAN 1TJ 8 1TJ CAA CAA C 0 1 N N N -18.065 4.832 -45.317 6.041 -0.391 -0.304 CAA 1TJ 9 1TJ CAK CAK C 0 1 Y N N -17.533 3.150 -43.637 3.935 0.914 0.057 CAK 1TJ 10 1TJ CAQ CAQ C 0 1 Y N N -16.599 2.570 -42.768 2.577 1.006 0.188 CAQ 1TJ 11 1TJ CAL CAL C 0 1 N N N -16.961 1.500 -41.943 1.950 2.344 0.486 CAL 1TJ 12 1TJ CAM CAM C 0 1 N N N -16.388 1.825 -40.705 0.543 2.374 -0.065 CAM 1TJ 13 1TJ OAB OAB O 0 1 N N N -17.069 2.241 -39.775 0.116 3.358 -0.634 OAB 1TJ 14 1TJ CAR CAR C 0 1 N N N -14.992 1.805 -40.679 -0.292 1.182 0.106 CAR 1TJ 15 1TJ CAU CAU C 0 1 N N N -14.227 1.167 -39.687 -1.756 1.286 0.203 CAU 1TJ 16 1TJ OAC OAC O 0 1 N N N -14.777 0.602 -38.735 -2.284 2.363 0.402 OAC 1TJ 17 1TJ CAX CAX C 0 1 Y N N -12.821 1.192 -39.792 -2.576 0.067 0.056 CAX 1TJ 18 1TJ CAW CAW C 0 1 Y N N -12.215 1.842 -40.881 -1.958 -1.200 0.108 CAW 1TJ 19 1TJ CAI CAI C 0 1 Y N N -10.820 1.865 -40.989 -2.725 -2.351 -0.035 CAI 1TJ 20 1TJ CAG CAG C 0 1 Y N N -10.016 1.258 -40.033 -4.094 -2.250 -0.234 CAG 1TJ 21 1TJ CAH CAH C 0 1 Y N N -10.600 0.617 -38.951 -4.706 -1.015 -0.292 CAH 1TJ 22 1TJ CAP CAP C 0 1 Y N N -11.988 0.585 -38.836 -3.955 0.155 -0.140 CAP 1TJ 23 1TJ OAF OAF O 0 1 N N N -12.572 -0.032 -37.781 -4.560 1.367 -0.197 OAF 1TJ 24 1TJ H1 H1 H 0 1 N N N -13.086 3.974 -43.133 1.372 -2.762 -1.062 H1 1TJ 25 1TJ H2 H2 H 0 1 N N N -15.574 5.588 -44.965 4.270 -2.421 -0.384 H2 1TJ 26 1TJ H3 H3 H 0 1 N N N -18.002 4.338 -46.298 6.308 -0.280 -1.355 H3 1TJ 27 1TJ H4 H4 H 0 1 N N N -19.085 4.726 -44.918 6.505 0.408 0.274 H4 1TJ 28 1TJ H5 H5 H 0 1 N N N -17.824 5.899 -45.428 6.394 -1.355 0.061 H5 1TJ 29 1TJ H6 H6 H 0 1 N N N -18.539 2.760 -43.691 4.540 1.807 0.120 H6 1TJ 30 1TJ H7 H7 H 0 1 N N N -18.055 1.421 -41.860 1.921 2.500 1.564 H7 1TJ 31 1TJ H8 H8 H 0 1 N N N -16.553 0.553 -42.327 2.539 3.134 0.020 H8 1TJ 32 1TJ H9 H9 H 0 1 N N N -10.361 2.363 -41.830 -2.256 -3.322 0.009 H9 1TJ 33 1TJ H10 H10 H 0 1 N N N -8.941 1.285 -40.132 -4.687 -3.146 -0.346 H10 1TJ 34 1TJ H11 H11 H 0 1 N N N -9.982 0.145 -38.201 -5.772 -0.951 -0.448 H11 1TJ 35 1TJ H12 H12 H 0 1 N N N -13.516 0.039 -37.855 -4.610 1.740 -1.087 H12 1TJ 36 # # 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 1TJ CAA CAN SING N N 1 1TJ CAN CAJ DOUB Y N 2 1TJ CAN CAK SING Y N 3 1TJ CAJ CAO SING Y N 4 1TJ CAK CAQ DOUB Y N 5 1TJ CAO OAE SING N N 6 1TJ CAO CAS DOUB Y N 7 1TJ OAD CAV DOUB N N 8 1TJ CAQ CAS SING Y N 9 1TJ CAQ CAL SING N N 10 1TJ CAS CAT SING N N 11 1TJ CAL CAM SING N N 12 1TJ CAV CAT SING N N 13 1TJ CAV CAW SING N N 14 1TJ CAT CAR DOUB N N 15 1TJ CAI CAW DOUB Y N 16 1TJ CAI CAG SING Y N 17 1TJ CAW CAX SING Y N 18 1TJ CAM CAR SING N N 19 1TJ CAM OAB DOUB N N 20 1TJ CAR CAU SING N N 21 1TJ CAG CAH DOUB Y N 22 1TJ CAX CAU SING N N 23 1TJ CAX CAP DOUB Y N 24 1TJ CAU OAC DOUB N N 25 1TJ CAH CAP SING Y N 26 1TJ CAP OAF SING N N 27 1TJ OAE H1 SING N N 28 1TJ CAJ H2 SING N N 29 1TJ CAA H3 SING N N 30 1TJ CAA H4 SING N N 31 1TJ CAA H5 SING N N 32 1TJ CAK H6 SING N N 33 1TJ CAL H7 SING N N 34 1TJ CAL H8 SING N N 35 1TJ CAI H9 SING N N 36 1TJ CAG H10 SING N N 37 1TJ CAH H11 SING N N 38 1TJ OAF H12 SING N N 39 # # 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 1TJ SMILES ACDLabs 12.01 "O=C2C4=C(C(=O)c1c(O)cccc12)C(=O)Cc3cc(cc(O)c34)C" 1TJ InChI InChI 1.03 "InChI=1S/C19H12O5/c1-8-5-9-7-13(22)16-17(14(9)12(21)6-8)18(23)10-3-2-4-11(20)15(10)19(16)24/h2-6,20-21H,7H2,1H3" 1TJ InChIKey InChI 1.03 DFEGERWDHVCALR-UHFFFAOYSA-N 1TJ SMILES_CANONICAL CACTVS 3.370 "Cc1cc(O)c2c(CC(=O)C3=C2C(=O)c4cccc(O)c4C3=O)c1" 1TJ SMILES CACTVS 3.370 "Cc1cc(O)c2c(CC(=O)C3=C2C(=O)c4cccc(O)c4C3=O)c1" 1TJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc2c(c(c1)O)C3=C(C(=O)C2)C(=O)c4c(cccc4O)C3=O" 1TJ SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc2c(c(c1)O)C3=C(C(=O)C2)C(=O)c4c(cccc4O)C3=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 1TJ "SYSTEMATIC NAME" ACDLabs 12.01 "1,8-dihydroxy-3-methyltetraphene-6,7,12(5H)-trione" 1TJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-methyl-1,8-bis(oxidanyl)-5H-benzo[a]anthracene-6,7,12-trione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1TJ "Create component" 2013-05-30 RCSB 1TJ "Initial release" 2013-07-31 RCSB 1TJ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1TJ _pdbx_chem_comp_synonyms.name 11-DEOXY-6-OXYLANDOMYCINONE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##