data_A1BTZ
# 
_chem_comp.id                                    A1BTZ 
_chem_comp.name                                  "(2r,5r)-5-amino-2-hydroxy-5-(hydroxymethyl)-1,3,2lambda~5~-dioxaphosphinan-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H10 N O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-21 
_chem_comp.pdbx_modified_date                    2025-02-14 
_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                        183.100 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BTZ 
_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        3RLH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1BTZ C02 C1  C 0 1 N N N N N N 4.434 -0.541 7.628  1.333  -0.253 0.034  C02 A1BTZ 1  
A1BTZ C03 C2  C 0 1 N N N N N N 4.055 -0.980 9.047  2.736  -0.483 -0.532 C03 A1BTZ 2  
A1BTZ C05 C3  C 0 1 N N N N N N 3.245 -0.461 6.629  0.746  1.020  -0.579 C05 A1BTZ 3  
A1BTZ C11 C4  C 0 1 N N N N N N 5.055 0.859  7.685  0.456  -1.463 -0.287 C11 A1BTZ 4  
A1BTZ N01 N1  N 0 1 N N N N N N 5.355 -1.567 7.138  1.420  -0.091 1.491  N01 A1BTZ 5  
A1BTZ O04 O1  O 0 1 N N N N N N 5.199 -0.845 9.866  3.592  0.590  -0.136 O04 A1BTZ 6  
A1BTZ O06 O2  O 0 1 N N N N N N 3.732 -0.253 5.308  -0.539 1.278  0.016  O06 A1BTZ 7  
A1BTZ O08 O3  O 0 1 N N N N N N 5.430 1.049  3.837  -2.648 0.338  1.094  O08 A1BTZ 8  
A1BTZ O09 O4  O 0 1 N N N N N N 3.577 2.304  5.143  -2.389 0.015  -1.407 O09 A1BTZ 9  
A1BTZ O10 O5  O 0 1 N N N N N N 5.561 1.215  6.404  -0.838 -1.278 0.317  O10 A1BTZ 10 
A1BTZ P07 P1  P 0 1 N N N N N N 4.621 1.079  5.084  -1.655 0.096  0.024  P07 A1BTZ 11 
A1BTZ H1  H1  H 0 1 N N N N N N 3.244 -0.343 9.431  3.132  -1.424 -0.149 H1  A1BTZ 12 
A1BTZ H2  H2  H 0 1 N N N N N N 3.724 -2.029 9.037  2.687  -0.526 -1.620 H2  A1BTZ 13 
A1BTZ H3  H3  H 0 1 N N N N N N 2.588 0.375  6.911  1.413  1.859  -0.385 H3  A1BTZ 14 
A1BTZ H4  H4  H 0 1 N N N N N N 2.676 -1.402 6.664  0.632  0.887  -1.655 H4  A1BTZ 15 
A1BTZ H5  H5  H 0 1 N N N N N N 5.877 0.864  8.416  0.344  -1.557 -1.367 H5  A1BTZ 16 
A1BTZ H6  H6  H 0 1 N N N N N N 4.288 1.586  7.990  0.920  -2.366 0.111  H6  A1BTZ 17 
A1BTZ H7  H7  H 0 1 N N N N N N 6.133 -1.642 7.762  1.994  0.703  1.733  H7  A1BTZ 18 
A1BTZ H8  H8  H 0 1 N N N N N N 4.880 -2.446 7.090  0.502  -0.011 1.901  H8  A1BTZ 19 
A1BTZ H10 H10 H 0 1 N N N N N N 4.987 -1.112 10.753 4.499  0.510  -0.460 H10 A1BTZ 20 
A1BTZ H11 H11 H 0 1 N N N N N N 3.650 2.822  4.350  -3.047 -0.690 -1.472 H11 A1BTZ 21 
# 
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 
A1BTZ O08 P07 DOUB N N 1  
A1BTZ P07 O09 SING N N 2  
A1BTZ P07 O06 SING N N 3  
A1BTZ P07 O10 SING N N 4  
A1BTZ O06 C05 SING N N 5  
A1BTZ O10 C11 SING N N 6  
A1BTZ C05 C02 SING N N 7  
A1BTZ N01 C02 SING N N 8  
A1BTZ C02 C11 SING N N 9  
A1BTZ C02 C03 SING N N 10 
A1BTZ C03 O04 SING N N 11 
A1BTZ C03 H1  SING N N 12 
A1BTZ C03 H2  SING N N 13 
A1BTZ C05 H3  SING N N 14 
A1BTZ C05 H4  SING N N 15 
A1BTZ C11 H5  SING N N 16 
A1BTZ C11 H6  SING N N 17 
A1BTZ N01 H7  SING N N 18 
A1BTZ N01 H8  SING N N 19 
A1BTZ O04 H10 SING N N 20 
A1BTZ O09 H11 SING N N 21 
# 
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 
A1BTZ SMILES           ACDLabs              14.52   "NC1(COP(=O)(O)OC1)CO"                                              
A1BTZ InChI            InChI                1.06    "InChI=1S/C4H10NO5P/c5-4(1-6)2-9-11(7,8)10-3-4/h6H,1-3,5H2,(H,7,8)" 
A1BTZ InChIKey         InChI                1.06    GYRKLTGURDVUJC-UHFFFAOYSA-N                                         
A1BTZ SMILES_CANONICAL CACTVS               3.385   "NC1(CO)CO[P](O)(=O)OC1"                                            
A1BTZ SMILES           CACTVS               3.385   "NC1(CO)CO[P](O)(=O)OC1"                                            
A1BTZ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C1C(COP(=O)(O1)O)(CO)N"                                            
A1BTZ SMILES           "OpenEye OEToolkits" 3.1.0.0 "C1C(COP(=O)(O1)O)(CO)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 
A1BTZ "SYSTEMATIC NAME" ACDLabs              14.52   "(2r,5r)-5-amino-2-hydroxy-5-(hydroxymethyl)-1,3,2lambda~5~-dioxaphosphinan-2-one" 
A1BTZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(5-azanyl-2-oxidanyl-2-oxidanylidene-1,3,2$l^{5}-dioxaphosphinan-5-yl)methanol"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BTZ "Create component" 2025-01-21 RCSB 
A1BTZ "Initial release"  2025-02-19 RCSB 
# 
