data_PXC # _chem_comp.id PXC _chem_comp.name "phenazine-1,6-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H8 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-16 _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 268.224 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PXC _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 3L2K _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 PXC OAA OAA O 0 1 N N N 55.031 7.955 72.507 5.065 0.629 0.013 OAA PXC 1 PXC OAB OAB O 0 1 N N N 64.246 9.448 75.458 -3.299 -1.974 0.007 OAB PXC 2 PXC OAC OAC O 0 1 N N N 56.501 9.375 71.602 3.298 1.974 0.008 OAC PXC 3 PXC OAD OAD O 0 1 N N N 62.522 8.680 76.696 -5.065 -0.628 0.019 OAD PXC 4 PXC CAE CAE C 0 1 Y N N 56.775 9.249 76.313 2.424 -2.695 -0.005 CAE PXC 5 PXC CAF CAF C 0 1 Y N N 62.619 8.126 72.022 -2.423 2.695 -0.012 CAF PXC 6 PXC CAG CAG C 0 1 Y N N 56.187 9.029 75.045 3.288 -1.605 0.001 CAG PXC 7 PXC CAH CAH C 0 1 Y N N 63.217 8.346 73.272 -3.287 1.606 -0.002 CAH PXC 8 PXC CAI CAI C 0 1 Y N N 58.144 9.208 76.411 1.074 -2.557 -0.012 CAI PXC 9 PXC CAJ CAJ C 0 1 Y N N 61.222 8.185 71.943 -1.073 2.556 -0.007 CAJ PXC 10 PXC NAK NAK N 0 1 Y N N 59.018 8.447 72.891 0.838 1.124 -0.003 NAK PXC 11 PXC NAL NAL N 0 1 Y N N 60.224 8.882 75.322 -0.838 -1.125 -0.012 NAL PXC 12 PXC CAM CAM C 0 1 N N N 56.093 8.621 72.563 3.734 0.840 0.008 CAM PXC 13 PXC CAN CAN C 0 1 N N N 63.125 8.880 75.617 -3.734 -0.839 0.008 CAN PXC 14 PXC CAO CAO C 0 1 Y N N 56.865 8.741 73.873 2.807 -0.306 0.002 CAO PXC 15 PXC CAP CAP C 0 1 Y N N 62.404 8.585 74.371 -2.807 0.306 -0.003 CAP PXC 16 PXC CAQ CAQ C 0 1 Y N N 58.867 8.922 75.234 0.483 -1.274 -0.005 CAQ PXC 17 PXC CAR CAR C 0 1 Y N N 60.375 8.438 73.038 -0.483 1.273 -0.008 CAR PXC 18 PXC CAS CAS C 0 1 Y N N 58.241 8.698 73.968 1.356 -0.095 -0.005 CAS PXC 19 PXC CAT CAT C 0 1 Y N N 60.997 8.651 74.266 -1.356 0.094 -0.006 CAT PXC 20 PXC HOAA HOAA H 0 0 N N N 54.608 8.103 71.669 5.633 1.412 0.017 HOAA PXC 21 PXC HOAD HOAD H 0 0 N N N 63.037 9.025 77.416 -5.634 -1.410 0.026 HOAD PXC 22 PXC HAE HAE H 0 1 N N N 56.163 9.444 77.181 2.844 -3.690 -0.010 HAE PXC 23 PXC HAF HAF H 0 1 N N N 63.218 7.918 71.148 -2.842 3.691 -0.011 HAF PXC 24 PXC HAG HAG H 0 1 N N N 55.110 9.092 74.986 4.355 -1.775 0.005 HAG PXC 25 PXC HAH HAH H 0 1 N N N 64.292 8.330 73.377 -4.354 1.776 0.008 HAH PXC 26 PXC HAI HAI H 0 1 N N N 58.646 9.387 77.350 0.445 -3.435 -0.022 HAI PXC 27 PXC HAJ HAJ H 0 1 N N N 60.764 8.026 70.978 -0.444 3.434 -0.002 HAJ PXC 28 # 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 PXC OAA CAM SING N N 1 PXC OAA HOAA SING N N 2 PXC OAB CAN DOUB N N 3 PXC OAC CAM DOUB N N 4 PXC CAN OAD SING N N 5 PXC OAD HOAD SING N N 6 PXC CAG CAE DOUB Y N 7 PXC CAE CAI SING Y N 8 PXC CAE HAE SING N N 9 PXC CAJ CAF DOUB Y N 10 PXC CAF CAH SING Y N 11 PXC CAF HAF SING N N 12 PXC CAO CAG SING Y N 13 PXC CAG HAG SING N N 14 PXC CAH CAP DOUB Y N 15 PXC CAH HAH SING N N 16 PXC CAQ CAI DOUB Y N 17 PXC CAI HAI SING N N 18 PXC CAJ CAR SING Y N 19 PXC CAJ HAJ SING N N 20 PXC NAK CAR DOUB Y N 21 PXC NAK CAS SING Y N 22 PXC CAT NAL DOUB Y N 23 PXC CAQ NAL SING Y N 24 PXC CAM CAO SING N N 25 PXC CAP CAN SING N N 26 PXC CAO CAS DOUB Y N 27 PXC CAT CAP SING Y N 28 PXC CAS CAQ SING Y N 29 PXC CAR CAT SING Y N 30 # 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 PXC SMILES_CANONICAL CACTVS 3.352 "OC(=O)c1cccc2nc3c(cccc3C(O)=O)nc12" PXC SMILES CACTVS 3.352 "OC(=O)c1cccc2nc3c(cccc3C(O)=O)nc12" PXC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(c2c(c1)nc3c(cccc3n2)C(=O)O)C(=O)O" PXC SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(c2c(c1)nc3c(cccc3n2)C(=O)O)C(=O)O" PXC InChI InChI 1.03 "InChI=1S/C14H8N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6H,(H,17,18)(H,19,20)" PXC InChIKey InChI 1.03 MJALVONLCNWZHK-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 PXC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "phenazine-1,6-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 PXC "Create component" 2009-12-16 RCSB PXC "Modify aromatic_flag" 2011-06-04 RCSB PXC "Modify descriptor" 2011-06-04 RCSB #