data_PXA # _chem_comp.id PXA _chem_comp.name "2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-3-OXO(8-AZA)PHENOXAZINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C15 H11 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(8-AZA)PHENOXAZINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2023-11-03 _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 297.266 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PXA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 209D _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 PXA C1 C1 C 0 1 Y N N Y N N 3.110 23.480 10.908 -1.353 -0.000 -1.921 C1 PXA 1 PXA C0 C C 0 1 N N N Y Y Y 3.145 22.068 10.722 -2.808 -0.000 -1.777 C PXA 2 PXA O1 O O 0 1 N N N Y Y Y 2.091 21.438 10.818 -3.308 -0.001 -0.672 O PXA 3 PXA C2 C2 C 0 1 Y N N N N N 2.872 24.319 9.798 -0.767 0.000 -3.183 C2 PXA 4 PXA N2 N2 N 0 1 N N N N N N 2.694 23.793 8.592 -1.554 0.001 -4.307 N2 PXA 5 PXA C3 C3 C 0 1 Y N N N N N 2.812 25.733 9.935 0.702 0.000 -3.309 C3 PXA 6 PXA O3 O3 O 0 1 N N N N N N 2.591 26.436 8.943 1.211 0.001 -4.418 O3 PXA 7 PXA C4 C4 C 0 1 Y N N N N N 2.996 26.334 11.199 1.521 -0.000 -2.173 C4 PXA 8 PXA O5 O5 O 0 1 Y N N N N N 3.403 26.063 13.558 1.772 -0.001 0.181 O5 PXA 9 PXA C6 C6 C 0 1 Y N N N N N 3.768 25.785 15.972 1.992 -0.000 2.554 C6 PXA 10 PXA C7 C7 C 0 1 Y N N N N N 3.961 24.852 17.007 1.376 0.000 3.792 C7 PXA 11 PXA N8 N8 N 0 1 Y N N N N N 3.984 23.551 16.753 0.063 0.000 3.911 N8 PXA 12 PXA C9 C9 C 0 1 Y N N Y N N 3.835 23.024 15.552 -0.741 -0.000 2.858 C9 PXA 13 PXA "C0'" "C'" C 0 1 N N N Y Y Y 3.859 21.639 15.347 -2.202 0.000 3.049 "C'" PXA 14 PXA "O1'" "O'" O 0 1 N N N Y Y Y 4.929 21.107 15.078 -2.668 0.000 4.168 "O'" PXA 15 PXA N10 N10 N 0 1 Y N N Y N N 3.490 23.340 13.240 -0.999 -0.000 0.478 N10 PXA 16 PXA C11 C11 C 0 1 Y N N Y N N 3.287 24.081 12.176 -0.483 -0.000 -0.734 C11 PXA 17 PXA C12 C12 C 0 1 Y N N N N N 3.236 25.512 12.325 0.977 -0.001 -0.910 C12 PXA 18 PXA C13 C13 C 0 1 Y N N N N N 3.604 25.273 14.642 1.207 0.005 1.404 C13 PXA 19 PXA C14 C14 C 0 1 Y N N Y N N 3.644 23.859 14.441 -0.197 -0.000 1.550 C14 PXA 20 PXA C15 C15 C 0 1 N N N N N N 2.916 27.849 11.345 3.019 -0.001 -2.337 C15 PXA 21 PXA C16 C16 C 0 1 N N N N N N 3.738 27.275 16.325 3.496 0.000 2.450 C16 PXA 22 PXA H1 H H 0 1 N N N Y Y Y 4.021 21.438 10.495 -3.437 -0.000 -2.655 H PXA 23 PXA HN21 HN21 H 0 0 N N N N N N 2.520 24.402 7.802 -1.144 0.002 -5.186 HN21 PXA 24 PXA HN22 HN22 H 0 0 N N N N N N 2.722 22.796 8.450 -2.520 0.001 -4.223 HN22 PXA 25 PXA H7 H7 H 0 1 N N N N N N 4.099 25.152 18.059 1.986 0.000 4.684 H7 PXA 26 PXA "H1'" "H'" H 0 1 N N N Y Y Y 3.005 20.942 15.399 -2.859 -0.000 2.191 "H'" PXA 27 PXA H151 H151 H 0 0 N N N N N N 3.061 28.323 12.343 3.268 -0.000 -3.398 H151 PXA 28 PXA H152 H152 H 0 0 N N N N N N 3.635 28.309 10.628 3.436 0.887 -1.865 H152 PXA 29 PXA H153 H153 H 0 0 N N N N N N 1.938 28.191 10.931 3.435 -0.892 -1.866 H153 PXA 30 PXA H161 H161 H 0 0 N N N N N N 3.585 28.014 15.504 3.858 -1.027 2.426 H161 PXA 31 PXA H162 H162 H 0 0 N N N N N N 2.967 27.444 17.113 3.797 0.513 1.537 H162 PXA 32 PXA H163 H163 H 0 0 N N N N N N 4.671 27.534 16.876 3.920 0.514 3.313 H163 PXA 33 # 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 PXA C1 C0 SING N N 1 PXA C1 C2 DOUB Y N 2 PXA C1 C11 SING Y N 3 PXA C0 O1 DOUB N N 4 PXA C0 H1 SING N N 5 PXA C2 N2 SING N N 6 PXA C2 C3 SING Y N 7 PXA N2 HN21 SING N N 8 PXA N2 HN22 SING N N 9 PXA C3 O3 DOUB N N 10 PXA C3 C4 SING Y N 11 PXA C4 C12 DOUB Y N 12 PXA C4 C15 SING N N 13 PXA O5 C12 SING Y N 14 PXA O5 C13 SING Y N 15 PXA C6 C7 SING Y N 16 PXA C6 C13 DOUB Y N 17 PXA C6 C16 SING N N 18 PXA C7 N8 DOUB Y N 19 PXA C7 H7 SING N N 20 PXA N8 C9 SING Y N 21 PXA C9 "C0'" SING N N 22 PXA C9 C14 DOUB Y N 23 PXA "C0'" "O1'" DOUB N N 24 PXA "C0'" "H1'" SING N N 25 PXA N10 C11 DOUB Y N 26 PXA N10 C14 SING Y N 27 PXA C11 C12 SING Y N 28 PXA C13 C14 SING Y N 29 PXA C15 H151 SING N N 30 PXA C15 H152 SING N N 31 PXA C15 H153 SING N N 32 PXA C16 H161 SING N N 33 PXA C16 H162 SING N N 34 PXA C16 H163 SING N N 35 # 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 PXA SMILES ACDLabs 10.04 "O=CC=2C1=Nc3c(ncc(c3OC1=C(C(=O)C=2N)C)C)C=O" PXA SMILES_CANONICAL CACTVS 3.341 "Cc1cnc(C=O)c2N=C3C(=C(C)C(=O)C(=C3C=O)N)Oc12" PXA SMILES CACTVS 3.341 "Cc1cnc(C=O)c2N=C3C(=C(C)C(=O)C(=C3C=O)N)Oc12" PXA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cnc(c2c1OC3=C(C(=O)C(=C(C3=N2)C=O)N)C)C=O" PXA SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cnc(c2c1OC3=C(C(=O)C(=C(C3=N2)C=O)N)C)C=O" PXA InChI InChI 1.03 "InChI=1S/C15H11N3O4/c1-6-3-17-9(5-20)12-14(6)22-15-7(2)13(21)10(16)8(4-19)11(15)18-12/h3-5H,16H2,1-2H3" PXA InChIKey InChI 1.03 OUQHVIJNCRNPSK-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 PXA "SYSTEMATIC NAME" ACDLabs 10.04 "8-amino-4,6-dimethyl-7-oxo-7H-pyrido[4,3-b][1,4]benzoxazine-1,9-dicarbaldehyde" PXA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "8-amino-4,6-dimethyl-7-oxo-pyrido[4,3-b][1,4]benzoxazine-1,9-dicarbaldehyde" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PXA "Create component" 1999-07-08 RCSB PXA "Modify aromatic_flag" 2011-06-04 RCSB PXA "Modify descriptor" 2011-06-04 RCSB PXA "Modify synonyms" 2021-03-01 PDBE PXA "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PXA _pdbx_chem_comp_synonyms.name "(8-AZA)PHENOXAZINE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #