data_4PB
# 
_chem_comp.id                                    4PB 
_chem_comp.name                                  N-HYDROXY-4-PHOSPHONO-BUTANAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAI 
_chem_comp.formula                               "C4 H8 N O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -2 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        181.084 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4PB 
_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        1TSI 
_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 
4PB C1  C1  C 0  1 N N N 36.257 30.876 19.453 2.646  0.033  0.000  C1  4PB 1  
4PB C2  C2  C 0  1 N N N 36.136 31.116 20.933 1.436  0.931  0.000  C2  4PB 2  
4PB C3  C3  C 0  1 N N N 35.051 30.126 21.356 0.167  0.077  0.000  C3  4PB 3  
4PB C4  C4  C 0  1 N N N 34.802 29.953 22.871 -1.062 0.988  0.000  C4  4PB 4  
4PB N   N   N 0  1 N N N 35.627 31.756 18.679 3.883  0.569  0.000  N   4PB 5  
4PB O1  O1  O 0  1 N N N 36.898 29.915 19.044 2.507  -1.172 0.000  O1  4PB 6  
4PB ON  ON  O 0  1 N N N 35.640 31.705 17.276 5.020  -0.275 0.000  ON  4PB 7  
4PB P   P   P 0  1 N N N 33.335 28.966 23.236 -2.574 -0.030 0.000  P   4PB 8  
4PB O1P O1P O 0  1 N N N 33.456 28.538 24.708 -2.659 -0.839 1.339  O1P 4PB 9  
4PB O2P O2P O -1 1 N N N 32.070 29.811 23.037 -3.829 0.899  -0.129 O2P 4PB 10 
4PB O3P O3P O -1 1 N N N 33.202 27.720 22.342 -2.534 -1.024 -1.210 O3P 4PB 11 
4PB H21 1H2 H 0  1 N N N 37.092 31.026 21.498 1.450  1.560  0.890  H21 4PB 12 
4PB H22 2H2 H 0  1 N N N 35.935 32.175 21.217 1.450  1.560  -0.890 H22 4PB 13 
4PB H31 1H3 H 0  1 N N N 34.092 30.389 20.851 0.152  -0.552 -0.890 H31 4PB 14 
4PB H32 2H3 H 0  1 N N N 35.259 29.130 20.899 0.152  -0.552 0.890  H32 4PB 15 
4PB H41 1H4 H 0  1 N N N 35.701 29.531 23.376 -1.048 1.618  0.890  H41 4PB 16 
4PB H42 2H4 H 0  1 N N N 34.753 30.942 23.382 -1.048 1.618  -0.890 H42 4PB 17 
4PB HN  HN  H 0  1 N N N 35.120 32.489 19.174 3.994  1.533  0.000  HN  4PB 18 
4PB HON HON H 0  1 N N N 35.190 32.333 16.723 5.796  0.302  0.000  HON 4PB 19 
# 
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 
4PB C1 C2  SING N N 1  
4PB C1 N   SING N N 2  
4PB C1 O1  DOUB N N 3  
4PB C2 C3  SING N N 4  
4PB C2 H21 SING N N 5  
4PB C2 H22 SING N N 6  
4PB C3 C4  SING N N 7  
4PB C3 H31 SING N N 8  
4PB C3 H32 SING N N 9  
4PB C4 P   SING N N 10 
4PB C4 H41 SING N N 11 
4PB C4 H42 SING N N 12 
4PB N  ON  SING N N 13 
4PB N  HN  SING N N 14 
4PB ON HON SING N N 15 
4PB P  O1P DOUB N N 16 
4PB P  O2P SING N N 17 
4PB P  O3P SING N N 18 
# 
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 
4PB SMILES           ACDLabs              10.04 [O-]P([O-])(=O)CCCC(=O)NO                                                                     
4PB InChI            InChI                1.02b InChI=1/C4H10NO5P/c6-4(5-7)2-1-3-11(8,9)10/h7H,1-3H2,(H,5,6)(H2,8,9,10)/p-2/fC4H8NO5P/h5H/q-2 
4PB InChIKey         InChI                1.02b AKXSFRVADDCWTF-CJKZKWJECK                                                                     
4PB SMILES_CANONICAL CACTVS               3.341 ONC(=O)CCC[P]([O-])([O-])=O                                                                   
4PB SMILES           CACTVS               3.341 ONC(=O)CCC[P]([O-])([O-])=O                                                                   
4PB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC(=O)NO)CP(=O)([O-])[O-]                                                                   
4PB SMILES           "OpenEye OEToolkits" 1.5.0 C(CC(=O)NO)CP(=O)([O-])[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 
4PB "SYSTEMATIC NAME" ACDLabs              10.04 [4-(hydroxyamino)-4-oxobutyl]phosphonate 
4PB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-hydroxy-4-phosphonato-butanamide       
# 
