data_A1AQP
# 
_chem_comp.id                                    A1AQP 
_chem_comp.name                                  "O-{[(3S)-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                     A1AQP 
_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        9B8N 
_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 
A1AQP C01 C1  C 0 1 N N N N N N 3.019  18.919 50.461 2.644  0.415  -0.003 C01 A1AQP 1  
A1AQP C02 C2  C 0 1 N N N N N N 3.800  21.090 50.428 0.778  -1.084 0.131  C02 A1AQP 2  
A1AQP C03 C3  C 0 1 N N N N N N 1.810  19.829 50.244 1.350  1.250  0.100  C03 A1AQP 3  
A1AQP C04 C4  C 0 1 N N S N N N 2.298  21.224 50.569 0.261  0.271  -0.413 C04 A1AQP 4  
A1AQP C05 C5  C 0 1 N N N N N N 1.726  22.318 49.647 -1.107 0.614  0.181  C05 A1AQP 5  
A1AQP N01 N1  N 0 1 N N N N N N 4.142  19.746 50.927 2.249  -1.005 0.004  N01 A1AQP 6  
A1AQP N02 N2  N 0 1 N N N N N N -0.115 23.949 50.114 -3.428 -0.087 0.222  N02 A1AQP 7  
A1AQP O01 O1  O 0 1 N N N N N N 0.285  22.589 50.030 -2.078 -0.324 -0.288 O01 A1AQP 8  
A1AQP H1  H1  H 0 1 N N N N N N 2.780  18.157 51.217 3.165  0.651  -0.931 H1  A1AQP 9  
A1AQP H2  H2  H 0 1 N N N N N N 3.288  18.426 49.515 3.292  0.625  0.849  H2  A1AQP 10 
A1AQP H3  H3  H 0 1 N N N N N N 4.094  21.191 49.373 0.493  -1.208 1.175  H3  A1AQP 11 
A1AQP H4  H4  H 0 1 N N N N N N 4.309  21.860 51.026 0.390  -1.907 -0.470 H4  A1AQP 12 
A1AQP H5  H5  H 0 1 N N N N N N 1.468  19.774 49.200 1.156  1.535  1.134  H5  A1AQP 13 
A1AQP H6  H6  H 0 1 N N N N N N 0.987  19.543 50.915 1.408  2.131  -0.540 H6  A1AQP 14 
A1AQP H7  H7  H 0 1 N N N N N N 2.048  21.466 51.613 0.222  0.266  -1.502 H7  A1AQP 15 
A1AQP H8  H8  H 0 1 N N N N N N 1.771  21.979 48.602 -1.053 0.567  1.268  H8  A1AQP 16 
A1AQP H9  H9  H 0 1 N N N N N N 2.316  23.239 49.759 -1.395 1.619  -0.126 H9  A1AQP 17 
A1AQP H10 H10 H 0 1 N N N N N N 5.007  19.428 50.538 2.704  -1.503 0.755  H10 A1AQP 18 
A1AQP H12 H12 H 0 1 N N N N N N -1.080 23.998 50.373 -3.737 0.849  0.006  H12 A1AQP 19 
A1AQP H13 H13 H 0 1 N N N N N N 0.439  24.417 50.803 -4.076 -0.773 -0.137 H13 A1AQP 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 
A1AQP C05 O01 SING N N 1  
A1AQP C05 C04 SING N N 2  
A1AQP O01 N02 SING N N 3  
A1AQP C03 C01 SING N N 4  
A1AQP C03 C04 SING N N 5  
A1AQP C02 C04 SING N N 6  
A1AQP C02 N01 SING N N 7  
A1AQP C01 N01 SING N N 8  
A1AQP C01 H1  SING N N 9  
A1AQP C01 H2  SING N N 10 
A1AQP C02 H3  SING N N 11 
A1AQP C02 H4  SING N N 12 
A1AQP C03 H5  SING N N 13 
A1AQP C03 H6  SING N N 14 
A1AQP C04 H7  SING N N 15 
A1AQP C05 H8  SING N N 16 
A1AQP C05 H9  SING N N 17 
A1AQP N01 H10 SING N N 18 
A1AQP N02 H12 SING N N 19 
A1AQP 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 
A1AQP SMILES           ACDLabs              12.01 NOCC1CCNC1                                                   
A1AQP InChI            InChI                1.06  InChI=1S/C5H12N2O/c6-8-4-5-1-2-7-3-5/h5,7H,1-4,6H2/t5-/m0/s1 
A1AQP InChIKey         InChI                1.06  ZTLUVRQAZGGKNA-YFKPBYRVSA-N                                  
A1AQP SMILES_CANONICAL CACTVS               3.385 "NOC[C@H]1CCNC1"                                             
A1AQP SMILES           CACTVS               3.385 "NOC[CH]1CCNC1"                                              
A1AQP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CNC[C@H]1CON"                                             
A1AQP 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 
A1AQP "SYSTEMATIC NAME" ACDLabs              12.01 "O-{[(3S)-pyrrolidin-3-yl]methyl}hydroxylamine"       
A1AQP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{O}-[[(3~{S})-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 
A1AQP "Create component" 2024-04-30 RCSB 
A1AQP "Initial release"  2025-03-12 RCSB 
# 
