data_PX1 # _chem_comp.id PX1 _chem_comp.name "(1Z)-7-AMINO-1-(HYDROXYMETHYLENE)-2-IMINO-4,6-DIMETHYL-3-OXO-2,3-DIHYDRO-1H-PHENOXAZINE-9-CARBALDEHYDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-09-10 _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 311.292 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PX1 _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 1UNJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 PX1 C1 C1 C 0 1 N N N Y N N 11.350 61.494 47.031 2.297 -1.087 -0.200 C1 PX1 1 PX1 C0 C C 0 1 N N N Y Y Y 11.092 61.251 48.501 2.569 -2.292 -0.774 C PX1 2 PX1 O1 O O 0 1 N N N Y Y Y 12.015 60.884 49.237 3.822 -2.784 -0.742 O PX1 3 PX1 C2 C2 C 0 1 N N N N N N 12.042 62.635 46.654 3.335 -0.259 0.481 C2 PX1 4 PX1 N2 N2 N 0 1 N N N N N N 12.544 63.549 47.467 4.301 -0.792 1.180 N2 PX1 5 PX1 C3 C3 C 0 1 N N N N N N 12.314 62.921 45.186 3.199 1.219 0.313 C3 PX1 6 PX1 O3 O3 O 0 1 N N N N N N 12.951 63.959 44.908 4.165 1.945 0.474 O3 PX1 7 PX1 C4 C4 C 0 1 N N N N N N 11.846 61.995 44.200 1.957 1.766 -0.033 C4 PX1 8 PX1 O5 O5 O 0 1 N N N N N N 10.736 60.053 43.670 -0.347 1.534 -0.562 O5 PX1 9 PX1 C6 C6 C 0 1 Y N N N N N 9.716 58.065 42.968 -2.676 1.419 -0.132 C6 PX1 10 PX1 C7 C7 C 0 1 Y N N N N N 9.009 56.908 43.287 -3.818 0.672 0.126 C7 PX1 11 PX1 C8 C8 C 0 1 Y N N N N N 8.707 56.645 44.633 -3.746 -0.713 0.249 C8 PX1 12 PX1 C9 C9 C 0 1 Y N N Y N N 9.130 57.448 45.659 -2.521 -1.352 0.113 C9 PX1 13 PX1 "C0'" "C'" C 0 1 N N N Y Y Y 8.740 57.057 47.067 -2.433 -2.812 0.225 "C'" PX1 14 PX1 "O1'" "O'" O 0 1 N N N Y Y Y 7.584 57.282 47.451 -3.433 -3.466 0.437 "O'" PX1 15 PX1 N10 N10 N 0 1 N N N Y N N 10.238 59.487 46.367 -0.148 -1.207 -0.144 N10 PX1 16 PX1 C11 C11 C 0 1 N N N Y N N 10.887 60.591 46.034 0.945 -0.482 -0.202 C11 PX1 17 PX1 C12 C12 C 0 1 N N N N N N 11.185 60.899 44.626 0.848 0.985 -0.249 C12 PX1 18 PX1 C13 C13 C 0 1 Y N N N N N 10.091 58.883 44.017 -1.444 0.795 -0.264 C13 PX1 19 PX1 C14 C14 C 0 1 Y N N Y N N 9.851 58.617 45.369 -1.344 -0.592 -0.108 C14 PX1 20 PX1 C15 C15 C 0 1 N N N N N N 12.113 62.233 42.730 1.833 3.262 -0.171 C15 PX1 21 PX1 C16 C16 C 0 1 N N N N N N 10.037 58.456 41.536 -2.776 2.916 -0.271 C16 PX1 22 PX1 N7 N7 N 0 1 N N N N N N 8.587 56.075 42.332 -5.047 1.314 0.264 N7 PX1 23 PX1 H1 H H 0 1 N N N Y Y Y 10.102 61.398 48.908 1.781 -2.852 -1.254 H PX1 24 PX1 H4 HA H 0 1 N N N Y Y Y 11.690 60.777 50.123 3.967 -3.642 -1.163 HA PX1 25 PX1 H3 H2 H 0 1 N N N N N N 13.019 64.274 46.968 4.960 -0.224 1.609 H2 PX1 26 PX1 H8 H8 H 0 1 N N N N N N 8.116 55.772 44.869 -4.643 -1.285 0.433 H8 PX1 27 PX1 H9 H9 H 0 1 N N N Y Y Y 9.457 56.590 47.726 -1.478 -3.306 0.119 H9 PX1 28 PX1 H151 H151 H 0 0 N N N N N N 11.675 61.414 42.140 2.798 3.727 0.032 H151 PX1 29 PX1 H152 H152 H 0 0 N N N N N N 11.660 63.188 42.425 1.518 3.508 -1.186 H152 PX1 30 PX1 H153 H153 H 0 0 N N N N N N 13.199 62.270 42.556 1.094 3.632 0.539 H153 PX1 31 PX1 H161 H161 H 0 0 N N N N N N 9.216 59.065 41.129 -2.640 3.381 0.705 H161 PX1 32 PX1 H162 H162 H 0 0 N N N N N N 10.970 59.038 41.515 -2.003 3.270 -0.953 H162 PX1 33 PX1 H163 H163 H 0 0 N N N N N N 10.158 57.548 40.926 -3.758 3.179 -0.665 H163 PX1 34 PX1 H7N1 H7N1 H 0 0 N N N N N N 8.102 55.306 42.750 -5.102 2.279 0.179 H7N1 PX1 35 PX1 H7N2 H7N2 H 0 0 N N N N N N 7.970 56.562 41.714 -5.847 0.797 0.444 H7N2 PX1 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 PX1 C1 C0 DOUB N E 1 PX1 C1 C2 SING N N 2 PX1 C1 C11 SING N N 3 PX1 C0 O1 SING N N 4 PX1 C0 H1 SING N N 5 PX1 O1 H4 SING N N 6 PX1 C2 N2 DOUB N N 7 PX1 C2 C3 SING N N 8 PX1 N2 H3 SING N N 9 PX1 C3 O3 DOUB N N 10 PX1 C3 C4 SING N N 11 PX1 C4 C12 DOUB N N 12 PX1 C4 C15 SING N N 13 PX1 O5 C12 SING N N 14 PX1 O5 C13 SING N N 15 PX1 C6 C7 DOUB Y N 16 PX1 C6 C13 SING Y N 17 PX1 C6 C16 SING N N 18 PX1 C7 C8 SING Y N 19 PX1 C7 N7 SING N N 20 PX1 C8 C9 DOUB Y N 21 PX1 C8 H8 SING N N 22 PX1 C9 "C0'" SING N N 23 PX1 C9 C14 SING Y N 24 PX1 "C0'" "O1'" DOUB N N 25 PX1 "C0'" H9 SING N N 26 PX1 N10 C11 DOUB N N 27 PX1 N10 C14 SING N N 28 PX1 C11 C12 SING N N 29 PX1 C13 C14 DOUB Y N 30 PX1 C15 H151 SING N N 31 PX1 C15 H152 SING N N 32 PX1 C15 H153 SING N N 33 PX1 C16 H161 SING N N 34 PX1 C16 H162 SING N N 35 PX1 C16 H163 SING N N 36 PX1 N7 H7N1 SING N N 37 PX1 N7 H7N2 SING N N 38 # 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 PX1 SMILES ACDLabs 12.01 "O=C2C(=[N@H])/C(/C1=Nc3c(OC1=C2C)c(c(cc3C=O)N)C)=C\O" PX1 SMILES_CANONICAL CACTVS 3.370 "Cc1c(N)cc(C=O)c2N=C3C(=C(C)C(=O)C(=N)\C3=C/O)Oc12" PX1 SMILES CACTVS 3.370 "Cc1c(N)cc(C=O)c2N=C3C(=C(C)C(=O)C(=N)C3=CO)Oc12" PX1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "[H]/N=C/1\C(=CO)C2=Nc3c(cc(c(c3OC2=C(C1=O)C)C)N)C=O" PX1 SMILES "OpenEye OEToolkits" 1.7.2 "Cc1c(cc(c2c1OC3=C(C(=O)C(=N)C(=CO)C3=N2)C)C=O)N" PX1 InChI InChI 1.03 "InChI=1S/C16H13N3O4/c1-6-10(17)3-8(4-20)12-15(6)23-16-7(2)14(22)11(18)9(5-21)13(16)19-12/h3-5,18,21H,17H2,1-2H3/b9-5?,18-11-" PX1 InChIKey InChI 1.03 PZGNXKJNUKVXRH-VAHUQRLUSA-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 PX1 "SYSTEMATIC NAME" ACDLabs 12.01 "(1E,2E)-7-amino-1-(hydroxymethylidene)-2-imino-4,6-dimethyl-3-oxo-2,3-dihydro-1H-phenoxazine-9-carbaldehyde" PX1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "3-azanyl-8-azanylidene-4,6-dimethyl-7-oxidanylidene-9-(oxidanylmethylidene)phenoxazine-1-carbaldehyde" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PX1 "Create component" 2003-09-10 EBI PX1 "Other modification" 2011-04-19 RCSB PX1 "Modify descriptor" 2011-06-04 RCSB PX1 "Modify backbone" 2023-11-03 PDBE #