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                    2008-10-14 
_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        "not provided" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_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.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 11.350 61.494 47.031 ? ? ? C1   PX1 1  
PX1 C    C    C 0 1 N N N 11.092 61.251 48.501 ? ? ? C    PX1 2  
PX1 O    O    O 0 1 N N N 12.015 60.884 49.237 ? ? ? O    PX1 3  
PX1 C2   C2   C 0 1 N N N 12.042 62.635 46.654 ? ? ? C2   PX1 4  
PX1 N2   N2   N 0 1 N N N 12.544 63.549 47.467 ? ? ? N2   PX1 5  
PX1 C3   C3   C 0 1 N N N 12.314 62.921 45.186 ? ? ? C3   PX1 6  
PX1 O3   O3   O 0 1 N N N 12.951 63.959 44.908 ? ? ? O3   PX1 7  
PX1 C4   C4   C 0 1 N N N 11.846 61.995 44.200 ? ? ? C4   PX1 8  
PX1 O5   O5   O 0 1 N N N 10.736 60.053 43.670 ? ? ? O5   PX1 9  
PX1 C6   C6   C 0 1 Y N N 9.716  58.065 42.968 ? ? ? C6   PX1 10 
PX1 C7   C7   C 0 1 Y N N 9.009  56.908 43.287 ? ? ? C7   PX1 11 
PX1 C8   C8   C 0 1 Y N N 8.707  56.645 44.633 ? ? ? C8   PX1 12 
PX1 C9   C9   C 0 1 Y N N 9.130  57.448 45.659 ? ? ? C9   PX1 13 
PX1 "C'" C*   C 0 1 N N N 8.740  57.057 47.067 ? ? ? "C'" PX1 14 
PX1 "O'" O*   O 0 1 N N N 7.584  57.282 47.451 ? ? ? "O'" PX1 15 
PX1 N10  N10  N 0 1 N N N 10.238 59.487 46.367 ? ? ? N10  PX1 16 
PX1 C11  C11  C 0 1 N N N 10.887 60.591 46.034 ? ? ? C11  PX1 17 
PX1 C12  C12  C 0 1 N N N 11.185 60.899 44.626 ? ? ? C12  PX1 18 
PX1 C13  C13  C 0 1 Y N N 10.091 58.883 44.017 ? ? ? C13  PX1 19 
PX1 C14  C14  C 0 1 Y N N 9.851  58.617 45.369 ? ? ? C14  PX1 20 
PX1 C15  C15  C 0 1 N N N 12.113 62.233 42.730 ? ? ? C15  PX1 21 
PX1 C16  C16  C 0 1 N N N 10.037 58.456 41.536 ? ? ? C16  PX1 22 
PX1 N7   N7   N 0 1 N N N 8.587  56.075 42.332 ? ? ? N7   PX1 23 
PX1 H    H    H 0 1 N N N 10.119 61.395 48.901 ? ? ? H    PX1 24 
PX1 HA   HA   H 0 1 N N N 12.892 60.754 48.876 ? ? ? HA   PX1 25 
PX1 H2   H2   H 0 1 N N N 12.439 63.450 48.452 ? ? ? H2   PX1 26 
PX1 H8   H8   H 0 1 N N N 8.126  55.787 44.865 ? ? ? H8   PX1 27 
PX1 H9   H9   H 0 1 N N N 9.335  56.578 47.863 ? ? ? H9   PX1 28 
PX1 H151 1H15 H 0 0 N N N 12.207 61.267 42.213 ? ? ? H151 PX1 29 
PX1 H152 2H15 H 0 0 N N N 11.279 62.803 42.294 ? ? ? H152 PX1 30 
PX1 H153 3H15 H 0 0 N N N 13.047 62.803 42.615 ? ? ? H153 PX1 31 
PX1 H161 1H16 H 0 0 N N N 9.101  58.608 40.978 ? ? ? H161 PX1 32 
PX1 H162 2H16 H 0 0 N N N 10.621 59.388 41.533 ? ? ? H162 PX1 33 
PX1 H163 3H16 H 0 0 N N N 10.621 57.655 41.060 ? ? ? H163 PX1 34 
PX1 H7N1 1H7N H 0 0 N N N 8.776  56.277 41.376 ? ? ? H7N1 PX1 35 
PX1 H7N2 2H7N H 0 0 N N N 8.083  55.252 42.576 ? ? ? 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   C    DOUB N E 1  
PX1 C1   C2   SING N N 2  
PX1 C1   C11  SING N N 3  
PX1 C    O    SING N N 4  
PX1 C    H    SING N N 5  
PX1 O    HA   SING N N 6  
PX1 C2   N2   DOUB N N 7  
PX1 C2   C3   SING N N 8  
PX1 N2   H2   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   "C'" SING N N 23 
PX1 C9   C14  SING Y N 24 
PX1 "C'" "O'" DOUB N N 25 
PX1 "C'" 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              10.04 O=C2C(=[N@H])/C(/C1=Nc3c(OC1=C2C)c(c(cc3C=O)N)C)=C\O                                                                        
PX1 InChI            InChI                1.02b InChI=1/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                1.02b PZGNXKJNUKVXRH-DGPPKDORBR                                                                                                   
PX1 SMILES_CANONICAL CACTVS               3.341 Cc1c(N)cc(C=O)c2N=C3C(=C(C)C(=O)C(=N)\C3=C/O)Oc12                                                                           
PX1 SMILES           CACTVS               3.341 Cc1c(N)cc(C=O)c2N=C3C(=C(C)C(=O)C(=N)C3=CO)Oc12                                                                             
PX1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C/1\C(=CO)C2=Nc3c(cc(c(c3OC2=C(C1=O)C)C)N)C=O                                                                         
PX1 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C1C(=CO)C2=Nc3c(cc(c(c3OC2=C(C1=O)C)C)N)C=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 
PX1 "SYSTEMATIC NAME" ACDLabs              10.04 (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" 1.5.0 3-amino-9-(hydroxymethylidene)-8-imino-4,6-dimethyl-7-oxo-phenoxazine-1-carbaldehyde                        
# 
