data_A1AQO
# 
_chem_comp.id                                    A1AQO 
_chem_comp.name                                  "O-{[(3R)-pyrrolidin-3-yl]methyl}hydroxylamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H12 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-30 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        116.162 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AQO 
_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        9B8M 
_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 
A1AQO C01 C1  C 0 1 N N N N N N 5.072 1.368  60.364 -2.640 0.390  -0.054 C01 A1AQO 1  
A1AQO C02 C2  C 0 1 N N N N N N 5.192 -0.936 60.193 -0.761 -1.096 0.025  C02 A1AQO 2  
A1AQO C03 C3  C 0 1 N N N N N N 6.397 0.987  61.015 -1.362 1.248  0.114  C03 A1AQO 3  
A1AQO C04 C4  C 0 1 N N R N N N 6.519 -0.522 60.827 -0.269 0.293  -0.432 C04 A1AQO 4  
A1AQO C05 C5  C 0 1 N N N N N N 6.813 -1.288 62.133 1.092  0.616  0.188  C05 A1AQO 5  
A1AQO N01 N1  N 0 1 N N N N N N 4.232 0.164  60.384 -2.212 -0.990 0.260  N01 A1AQO 6  
A1AQO N02 N2  N 0 1 N N N N N N 8.088 -3.235 62.852 3.423  -0.054 0.196  N02 A1AQO 7  
A1AQO O01 O1  O 0 1 N N N N N N 7.537 -2.434 61.784 2.078  -0.277 -0.334 O01 A1AQO 8  
A1AQO H1  H1  H 0 1 N N N N N N 5.239 1.697  59.328 -3.411 0.716  0.645  H1  A1AQO 9  
A1AQO H2  H2  H 0 1 N N N N N N 4.589 2.177  60.932 -3.006 0.450  -1.079 H2  A1AQO 10 
A1AQO H3  H3  H 0 1 N N N N N N 4.815 -1.848 60.678 -0.564 -1.834 -0.753 H3  A1AQO 11 
A1AQO H4  H4  H 0 1 N N N N N N 5.335 -1.124 59.119 -0.256 -1.383 0.948  H4  A1AQO 12 
A1AQO H5  H5  H 0 1 N N N N N N 7.232 1.506  60.521 -1.421 2.158  -0.484 H5  A1AQO 13 
A1AQO H6  H6  H 0 1 N N N N N N 6.388 1.242  62.085 -1.186 1.485  1.164  H6  A1AQO 14 
A1AQO H7  H7  H 0 1 N N N N N N 7.330 -0.725 60.112 -0.220 0.345  -1.520 H7  A1AQO 15 
A1AQO H8  H8  H 0 1 N N N N N N 7.406 -0.660 62.814 1.367  1.643  -0.054 H8  A1AQO 16 
A1AQO H9  H9  H 0 1 N N N N N N 5.871 -1.572 62.624 1.034  0.502  1.270  H9  A1AQO 17 
A1AQO H10 H10 H 0 1 N N N N N N 3.562 0.185  59.642 -2.719 -1.661 -0.298 H10 A1AQO 18 
A1AQO H12 H12 H 0 1 N N N N N N 8.577 -4.017 62.465 3.428  -0.104 1.204  H12 A1AQO 19 
A1AQO H13 H13 H 0 1 N N N N N N 8.721 -2.680 63.392 4.081  -0.707 -0.201 H13 A1AQO 20 
# 
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 
A1AQO C02 N01 SING N N 1  
A1AQO C02 C04 SING N N 2  
A1AQO C01 N01 SING N N 3  
A1AQO C01 C03 SING N N 4  
A1AQO C04 C03 SING N N 5  
A1AQO C04 C05 SING N N 6  
A1AQO O01 C05 SING N N 7  
A1AQO O01 N02 SING N N 8  
A1AQO C01 H1  SING N N 9  
A1AQO C01 H2  SING N N 10 
A1AQO C02 H3  SING N N 11 
A1AQO C02 H4  SING N N 12 
A1AQO C03 H5  SING N N 13 
A1AQO C03 H6  SING N N 14 
A1AQO C04 H7  SING N N 15 
A1AQO C05 H8  SING N N 16 
A1AQO C05 H9  SING N N 17 
A1AQO N01 H10 SING N N 18 
A1AQO N02 H12 SING N N 19 
A1AQO N02 H13 SING N N 20 
# 
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 
A1AQO SMILES           ACDLabs              12.01 NOCC1CCNC1                                                   
A1AQO InChI            InChI                1.06  InChI=1S/C5H12N2O/c6-8-4-5-1-2-7-3-5/h5,7H,1-4,6H2/t5-/m1/s1 
A1AQO InChIKey         InChI                1.06  ZTLUVRQAZGGKNA-RXMQYKEDSA-N                                  
A1AQO SMILES_CANONICAL CACTVS               3.385 "NOC[C@@H]1CCNC1"                                            
A1AQO SMILES           CACTVS               3.385 "NOC[CH]1CCNC1"                                              
A1AQO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CNC[C@@H]1CON"                                            
A1AQO SMILES           "OpenEye OEToolkits" 2.0.7 C1CNCC1CON                                                   
# 
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 
A1AQO "SYSTEMATIC NAME" ACDLabs              12.01 "O-{[(3R)-pyrrolidin-3-yl]methyl}hydroxylamine"       
A1AQO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{O}-[[(3~{R})-pyrrolidin-3-yl]methyl]hydroxylamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AQO "Create component" 2024-04-30 RCSB 
A1AQO "Initial release"  2025-03-12 RCSB 
# 
