data_17N # _chem_comp.id 17N _chem_comp.name "8-methoxyphenanthro[3,4-d][1,3]dioxole-5,6-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H12 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-22 _chem_comp.pdbx_modified_date 2012-09-21 _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 340.284 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 17N _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 3R6C _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 17N CAA CAA C 0 1 N N N -35.519 -39.458 4.743 5.508 -1.522 0.127 CAA 17N 1 17N OAB OAB O 0 1 N N N -41.896 -33.864 9.174 -2.948 -2.213 -0.988 OAB 17N 2 17N OAC OAC O 0 1 N N N -41.315 -36.242 7.066 -1.538 -3.048 1.019 OAC 17N 3 17N OAD OAD O 0 1 N N N -41.402 -35.740 10.247 -3.776 -1.754 1.022 OAD 17N 4 17N OAE OAE O 0 1 N N N -40.747 -38.046 8.773 -0.770 -3.633 -0.981 OAE 17N 5 17N CAF CAF C 0 1 Y N N -34.180 -36.390 6.860 3.497 2.033 -0.022 CAF 17N 6 17N CAG CAG C 0 1 Y N N -34.656 -37.538 6.254 4.149 0.809 0.028 CAG 17N 7 17N CAH CAH C 0 1 Y N N -35.045 -35.554 7.583 2.122 2.097 -0.049 CAH 17N 8 17N CAI CAI C 0 1 Y N N -39.144 -33.363 9.917 -2.890 1.029 -0.098 CAI 17N 9 17N CAJ CAJ C 0 1 Y N N -38.223 -37.341 7.205 1.279 -1.524 0.045 CAJ 17N 10 17N CAK CAK C 0 1 N N N -35.930 -31.787 9.872 -1.451 4.295 0.259 CAK 17N 11 17N OAL OAL O 0 1 N N N -36.467 -39.018 5.775 4.080 -1.561 0.101 OAL 17N 12 17N OAM OAM O 0 1 N N N -37.247 -31.876 10.414 -2.589 3.515 -0.152 OAM 17N 13 17N OAN OAN O 0 1 N N N -35.685 -33.133 9.270 -0.326 3.480 -0.121 OAN 17N 14 17N CAO CAO C 0 1 N N N -41.091 -34.754 9.527 -3.005 -1.451 -0.042 CAO 17N 15 17N CAP CAP C 0 1 Y N N -37.828 -32.970 9.848 -2.172 2.214 -0.115 CAP 17N 16 17N CAQ CAQ C 0 1 Y N N -36.014 -37.865 6.364 3.432 -0.369 0.052 CAQ 17N 17 17N CAR CAR C 0 1 Y N N -39.587 -34.510 9.285 -2.233 -0.200 -0.059 CAR 17N 18 17N CAS CAS C 0 1 Y N N -39.105 -36.522 7.924 -0.100 -1.508 0.022 CAS 17N 19 17N CAT CAT C 0 1 Y N N -36.899 -33.772 9.143 -0.781 2.196 -0.095 CAT 17N 20 17N CAU CAU C 0 1 Y N N -36.881 -37.024 7.103 2.022 -0.331 0.024 CAU 17N 21 17N CAV CAV C 0 1 Y N N -36.420 -35.833 7.736 1.368 0.922 -0.030 CAV 17N 22 17N CAW CAW C 0 1 Y N N -38.687 -35.333 8.554 -0.822 -0.235 -0.037 CAW 17N 23 17N CAX CAX C 0 1 Y N N -37.314 -34.974 8.474 -0.098 0.972 -0.055 CAX 17N 24 17N CAY CAY C 0 1 N N N -40.372 -36.926 7.946 -0.849 -2.775 0.056 CAY 17N 25 17N HAA HAA H 0 1 N N N -35.888 -40.382 4.275 5.840 -0.971 1.007 HAA 17N 26 17N HAAA HAAA H 0 0 N N N -35.420 -38.674 3.978 5.898 -2.539 0.167 HAAA 17N 27 17N HAAB HAAB H 0 0 N N N -34.538 -39.647 5.203 5.874 -1.027 -0.772 HAAB 17N 28 17N HOAD HOAD H 0 0 N N N -42.325 -35.692 10.469 -4.265 -2.588 0.987 HOAD 17N 29 17N HOAE HOAE H 0 0 N N N -41.668 -38.241 8.644 -1.280 -4.452 -0.914 HOAE 17N 30 17N HAF HAF H 0 1 N N N -33.134 -36.134 6.776 4.075 2.946 -0.036 HAF 17N 31 17N HAG HAG H 0 1 N N N -33.986 -38.178 5.700 5.228 0.778 0.049 HAG 17N 32 17N HAH HAH H 0 1 N N N -34.643 -34.662 8.040 1.627 3.056 -0.084 HAH 17N 33 17N HAI HAI H 0 1 N N N -39.846 -32.763 10.477 -3.970 1.058 -0.114 HAI 17N 34 17N HAJ HAJ H 0 1 N N N -38.597 -38.233 6.724 1.797 -2.471 0.090 HAJ 17N 35 17N HAK HAK H 0 1 N N N -35.192 -31.561 10.655 -1.428 5.248 -0.269 HAK 17N 36 17N HAKA HAKA H 0 0 N N N -35.865 -30.994 9.113 -1.465 4.455 1.337 HAKA 17N 37 # 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 17N CAA OAL SING N N 1 17N CAA HAA SING N N 2 17N CAA HAAA SING N N 3 17N CAA HAAB SING N N 4 17N OAB CAO DOUB N N 5 17N OAC CAY DOUB N N 6 17N CAO OAD SING N N 7 17N OAD HOAD SING N N 8 17N CAY OAE SING N N 9 17N OAE HOAE SING N N 10 17N CAG CAF DOUB Y N 11 17N CAF CAH SING Y N 12 17N CAF HAF SING N N 13 17N CAG CAQ SING Y N 14 17N CAG HAG SING N N 15 17N CAH CAV DOUB Y N 16 17N CAH HAH SING N N 17 17N CAR CAI DOUB Y N 18 17N CAP CAI SING Y N 19 17N CAI HAI SING N N 20 17N CAU CAJ SING Y N 21 17N CAJ CAS DOUB Y N 22 17N CAJ HAJ SING N N 23 17N OAN CAK SING N N 24 17N CAK OAM SING N N 25 17N CAK HAK SING N N 26 17N CAK HAKA SING N N 27 17N OAL CAQ SING N N 28 17N CAP OAM SING N N 29 17N CAT OAN SING N N 30 17N CAR CAO SING N N 31 17N CAT CAP DOUB Y N 32 17N CAQ CAU DOUB Y N 33 17N CAW CAR SING Y N 34 17N CAS CAY SING N N 35 17N CAS CAW SING Y N 36 17N CAX CAT SING Y N 37 17N CAU CAV SING Y N 38 17N CAV CAX SING Y N 39 17N CAX CAW DOUB Y N 40 # 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 17N SMILES ACDLabs 12.01 "O=C(O)c3c1c(cc4c(c1c2OCOc2c3)cccc4OC)C(=O)O" 17N SMILES_CANONICAL CACTVS 3.370 "COc1cccc2c1cc(C(O)=O)c3c(cc4OCOc4c23)C(O)=O" 17N SMILES CACTVS 3.370 "COc1cccc2c1cc(C(O)=O)c3c(cc4OCOc4c23)C(O)=O" 17N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1cccc2c1cc(c3c2c4c(cc3C(=O)O)OCO4)C(=O)O" 17N SMILES "OpenEye OEToolkits" 1.7.0 "COc1cccc2c1cc(c3c2c4c(cc3C(=O)O)OCO4)C(=O)O" 17N InChI InChI 1.03 "InChI=1S/C18H12O7/c1-23-12-4-2-3-8-9(12)5-10(17(19)20)14-11(18(21)22)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)(H,21,22)" 17N InChIKey InChI 1.03 KTEBZKXXNMHJFH-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 17N "SYSTEMATIC NAME" ACDLabs 12.01 "8-methoxyphenanthro[3,4-d][1,3]dioxole-5,6-dicarboxylic acid" 17N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "8-methoxynaphtho[1,2-e][1,3]benzodioxole-5,6-dicarboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 17N "Create component" 2011-03-22 RCSB 17N "Modify aromatic_flag" 2011-06-04 RCSB 17N "Modify descriptor" 2011-06-04 RCSB 17N "Initial release" 2012-09-21 RCSB #