data_3V2
# 
_chem_comp.id                                    3V2 
_chem_comp.name                                  "[(1R)-1-aminopropyl]phosphonic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H10 N O3 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-11-09 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        139.090 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3V2 
_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        4WVP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
3V2 N   N   N 0 1 N N N Y Y N -43.799 97.490 -1.045 -0.602 2.171  0.158  N   3V2 1  
3V2 CA  CA  C 0 1 N N R Y N N -43.502 96.840 0.247  -0.758 0.748  0.491  CA  3V2 2  
3V2 CB  CB  C 0 1 N N N N N N -44.492 97.425 1.213  -1.990 0.189  -0.224 CB  3V2 3  
3V2 CG  CG  C 0 1 N N N N N N -44.084 98.756 1.756  -2.151 -1.292 0.122  CG  3V2 4  
3V2 P1  P1  P 0 1 N N N N N N -43.705 95.070 -0.001 0.724  -0.167 -0.048 P1  3V2 5  
3V2 O2  O2  O 0 1 N N N N N N -43.737 94.349 1.338  0.613  -1.699 0.432  O2  3V2 6  
3V2 O3  O3  O 0 1 N N N N N N -42.753 94.495 -0.995 0.825  -0.118 -1.523 O3  3V2 7  
3V2 O1  O1  O 0 1 N Y N N N N -45.166 95.015 -0.694 2.035  0.505  0.602  O1  3V2 8  
3V2 H   H1  H 0 1 N N N Y Y N -43.698 98.480 -0.951 -0.486 2.299  -0.836 H1  3V2 9  
3V2 H2  H2  H 0 1 N Y N Y Y N -43.164 97.154 -1.741 -1.382 2.710  0.504  H2  3V2 10 
3V2 HA  H4  H 0 1 N N N Y N N -42.466 97.020 0.570  -0.881 0.638  1.568  H4  3V2 11 
3V2 H5  H5  H 0 1 N N N N N N -45.456 97.541 0.695  -2.876 0.736  0.098  H5  3V2 12 
3V2 H6  H6  H 0 1 N N N N N N -44.610 96.727 2.055  -1.866 0.299  -1.301 H6  3V2 13 
3V2 H7  H7  H 0 1 N N N N N N -44.854 99.120 2.453  -1.265 -1.839 -0.200 H7  3V2 14 
3V2 H8  H8  H 0 1 N N N N N N -43.126 98.657 2.287  -2.275 -1.403 1.200  H8  3V2 15 
3V2 H9  H9  H 0 1 N N N N N N -43.972 99.471 0.928  -3.029 -1.691 -0.387 H9  3V2 16 
3V2 H10 H10 H 0 1 N N N N N N -43.123 93.624 1.322  0.543  -1.807 1.391  H10 3V2 17 
3V2 H11 H11 H 0 1 N Y N N N N -45.091 94.636 -1.562 2.863  0.069  0.358  H11 3V2 18 
# 
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 
3V2 N  CA  SING N N 1  
3V2 O3 P1  DOUB N N 2  
3V2 P1 CA  SING N N 3  
3V2 P1 O2  SING N N 4  
3V2 CA CB  SING N N 5  
3V2 CB CG  SING N N 6  
3V2 P1 O1  SING N N 7  
3V2 N  H   SING N N 8  
3V2 N  H2  SING N N 9  
3V2 CA HA  SING N N 10 
3V2 CB H5  SING N N 11 
3V2 CB H6  SING N N 12 
3V2 CG H7  SING N N 13 
3V2 CG H8  SING N N 14 
3V2 CG H9  SING N N 15 
3V2 O2 H10 SING N N 16 
3V2 O1 H11 SING N N 17 
# 
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 
3V2 SMILES           ACDLabs              12.01 "O=P(O)(O)C(N)CC"                                                        
3V2 InChI            InChI                1.03  "InChI=1S/C3H10NO3P/c1-2-3(4)8(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m1/s1" 
3V2 InChIKey         InChI                1.03  DELJNDWGTWHHFA-GSVOUGTGSA-N                                              
3V2 SMILES_CANONICAL CACTVS               3.385 "CC[C@H](N)[P](O)(O)=O"                                                  
3V2 SMILES           CACTVS               3.385 "CC[CH](N)[P](O)(O)=O"                                                   
3V2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC[C@H](N)P(=O)(O)O"                                                    
3V2 SMILES           "OpenEye OEToolkits" 1.9.2 "CCC(N)P(=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 
3V2 "SYSTEMATIC NAME" ACDLabs              12.01 "[(1R)-1-aminopropyl]phosphonic acid"  
3V2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(1R)-1-azanylpropyl]phosphonic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3V2 "Create component"    2014-11-09 RCSB 
3V2 "Modify linking type" 2014-11-17 RCSB 
3V2 "Initial release"     2015-02-11 RCSB 
3V2 "Modify backbone"     2023-11-03 PDBE 
3V2 "Modify PCM"          2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            3V2 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               C-terminal 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
