data_O7U
# 
_chem_comp.id                                    O7U 
_chem_comp.name                                  "(2R)-2-amino-2,5-dihydro-1,5,2-diazaphosphinin-6(1H)-one 2-oxide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H6 N3 O2 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-09-10 
_chem_comp.pdbx_modified_date                    2011-06-10 
_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                        147.072 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     O7U 
_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        3O7U 
_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 
O7U N1   N1   N 0 1 N N N -68.661 18.138 -14.984 -1.647 0.863  0.043  N1   O7U 1  
O7U C2   C2   C 0 1 N N N -68.557 19.505 -15.259 -1.521 -0.453 0.017  C2   O7U 2  
O7U O2   O2   O 0 1 N N N -69.233 20.405 -14.720 -2.544 -1.111 0.039  O2   O7U 3  
O7U N3   N3   N 0 1 N N N -67.665 19.897 -16.222 -0.348 -1.129 -0.032 N3   O7U 4  
O7U N4   N4   N 0 1 N N N -66.792 19.180 -18.649 1.962  -0.525 1.273  N4   O7U 5  
O7U O4   O4   O 0 1 N N N -65.293 19.428 -16.623 1.768  -0.439 -1.292 O4   O7U 6  
O7U P4   P4   P 0 1 N N R -66.620 18.956 -17.044 1.001  -0.157 -0.058 P4   O7U 7  
O7U C5   C5   C 0 1 N N N -66.953 17.268 -16.562 0.592  1.632  -0.016 C5   O7U 8  
O7U C6   C6   C 0 1 N N N -67.854 17.128 -15.664 -0.719 1.877  0.030  C6   O7U 9  
O7U HN1  HN1  H 0 1 N N N -69.317 17.839 -14.291 -2.567 1.171  0.072  HN1  O7U 10 
O7U HN3  HN3  H 0 1 N N N -67.654 20.872 -16.446 -0.299 -2.098 -0.049 HN3  O7U 11 
O7U HN4  HN4  H 0 1 N N N -66.145 18.596 -19.139 2.792  0.048  1.289  HN4  O7U 12 
O7U HN4A HN4A H 0 0 N N N -67.725 18.944 -18.920 1.441  -0.432 2.132  HN4A O7U 13 
O7U H5   H5   H 0 1 N N N -66.432 16.428 -16.997 1.340  2.411  -0.026 H5   O7U 14 
O7U H6   H6   H 0 1 N N N -68.047 16.109 -15.363 -1.060 2.901  0.057  H6   O7U 15 
# 
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 
O7U N1 C2   SING N N 1  
O7U N1 C6   SING N N 2  
O7U C2 O2   DOUB N N 3  
O7U C2 N3   SING N N 4  
O7U N3 P4   SING N N 5  
O7U N4 P4   SING N N 6  
O7U O4 P4   DOUB N N 7  
O7U P4 C5   SING N N 8  
O7U C5 C6   DOUB N N 9  
O7U N1 HN1  SING N N 10 
O7U N3 HN3  SING N N 11 
O7U N4 HN4  SING N N 12 
O7U N4 HN4A SING N N 13 
O7U C5 H5   SING N N 14 
O7U C6 H6   SING N N 15 
# 
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 
O7U SMILES           ACDLabs              12.01 "O=C1NC=CP(=O)(N)N1"                                                     
O7U SMILES_CANONICAL CACTVS               3.370 "N[P@@]1(=O)NC(=O)NC=C1"                                                 
O7U SMILES           CACTVS               3.370 "N[P]1(=O)NC(=O)NC=C1"                                                   
O7U SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1=C[P@](=O)(NC(=O)N1)N"                                                
O7U SMILES           "OpenEye OEToolkits" 1.7.0 "C1=CP(=O)(NC(=O)N1)N"                                                   
O7U InChI            InChI                1.03  "InChI=1S/C3H6N3O2P/c4-9(8)2-1-5-3(7)6-9/h1-2H,(H4,4,5,6,7,8)/t9-/m1/s1" 
O7U InChIKey         InChI                1.03  GGLLBAYBJJLFCT-SECBINFHSA-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 
O7U "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-2-amino-2,5-dihydro-1,5,2-diazaphosphinin-6(1H)-one 2-oxide" 
O7U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(5R)-5-azanyl-5-oxo-2,6-diaza-5$l^{5}-phosphacyclohex-3-en-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
O7U "Create component"  2010-09-10 RCSB 
O7U "Modify descriptor" 2011-06-04 RCSB 
# 
