data_A1IFA
# 
_chem_comp.id                                    A1IFA 
_chem_comp.name                                  CGP-36742 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H18 N O2 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3-azanylpropyl(butyl)phosphinic acid; SGS-742" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-19 
_chem_comp.pdbx_modified_date                    2025-11-27 
_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                        179.197 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IFA 
_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        9FRB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IFA C1  C1  C 0 1 N N N N N N 166.336 145.431 81.364 5.253  -0.006 -0.205 C1  A1IFA 1  
A1IFA C2  C2  C 0 1 N N N N N N 166.100 146.425 82.558 4.004  -0.826 0.124  C2  A1IFA 2  
A1IFA C3  C3  C 0 1 N N N N N N 166.761 145.974 83.900 2.759  0.038  -0.080 C3  A1IFA 3  
A1IFA C4  C4  C 0 1 N N N N N N 166.492 146.955 85.051 1.510  -0.781 0.250  C4  A1IFA 4  
A1IFA C7  C5  C 0 1 N N N N N N 167.077 148.065 87.660 -1.467 -0.768 0.256  C7  A1IFA 5  
A1IFA C8  C6  C 0 1 N N N N N N 165.618 148.320 88.055 -2.711 0.062  -0.069 C8  A1IFA 6  
A1IFA C9  C7  C 0 1 N N N N N N 165.443 149.551 88.989 -3.963 -0.791 0.139  C9  A1IFA 7  
A1IFA N10 N1  N 0 1 N N N N N N 165.766 150.863 88.330 -5.157 0.007  -0.173 N10 A1IFA 8  
A1IFA O11 O1  O 0 1 N N N N N N 168.833 146.537 86.313 0.025  0.797  -1.367 O11 A1IFA 9  
A1IFA O6  O2  O 0 1 N N N N N N 166.738 145.380 87.255 0.032  1.459  1.068  O6  A1IFA 10 
A1IFA P5  P1  P 0 1 N N N N N N 167.361 146.586 86.617 0.025  0.249  0.007  P5  A1IFA 11 
A1IFA H1  H1  H 0 1 N N N N N N 165.842 145.818 80.461 5.302  0.862  0.452  H1  A1IFA 12 
A1IFA H2  H2  H 0 1 N N N N N N 167.416 145.332 81.177 6.141  -0.622 -0.060 H2  A1IFA 13 
A1IFA H3  H3  H 0 1 N N N N N N 165.916 144.447 81.618 5.207  0.325  -1.243 H3  A1IFA 14 
A1IFA H4  H4  H 0 1 N N N N N N 166.516 147.405 82.280 3.956  -1.694 -0.533 H4  A1IFA 15 
A1IFA H5  H5  H 0 1 N N N N N N 165.016 146.519 82.721 4.051  -1.158 1.162  H5  A1IFA 16 
A1IFA H6  H6  H 0 1 N N N N N N 166.359 144.988 84.177 2.807  0.907  0.578  H6  A1IFA 17 
A1IFA H7  H7  H 0 1 N N N N N N 167.848 145.898 83.749 2.712  0.370  -1.117 H7  A1IFA 18 
A1IFA H8  H8  H 0 1 N N N N N N 166.800 147.958 84.721 1.461  -1.650 -0.407 H8  A1IFA 19 
A1IFA H9  H9  H 0 1 N N N N N N 165.411 146.951 85.254 1.556  -1.113 1.288  H9  A1IFA 20 
A1IFA H10 H10 H 0 1 N N N N N N 167.663 147.947 88.583 -1.513 -1.099 1.293  H10 A1IFA 21 
A1IFA H11 H11 H 0 1 N N N N N N 167.438 148.945 87.107 -1.429 -1.637 -0.402 H11 A1IFA 22 
A1IFA H12 H12 H 0 1 N N N N N N 165.032 148.490 87.139 -2.749 0.931  0.588  H12 A1IFA 23 
A1IFA H13 H13 H 0 1 N N N N N N 165.236 147.429 88.575 -2.665 0.394  -1.107 H13 A1IFA 24 
A1IFA H14 H14 H 0 1 N N N N N N 164.398 149.582 89.330 -3.924 -1.660 -0.518 H14 A1IFA 25 
A1IFA H15 H15 H 0 1 N N N N N N 166.108 149.426 89.856 -4.009 -1.122 1.176  H15 A1IFA 26 
A1IFA H16 H16 H 0 1 N N N N N N 165.633 151.607 88.985 -5.108 0.379  -1.110 H16 A1IFA 27 
A1IFA H17 H17 H 0 1 N N N N N N 166.718 150.856 88.023 -5.998 -0.535 -0.043 H17 A1IFA 28 
A1IFA H19 H19 H 0 1 N N N N N N 167.401 144.712 87.386 0.033  1.173  1.992  H19 A1IFA 29 
# 
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 
A1IFA C1  C2  SING N N 1  
A1IFA C2  C3  SING N N 2  
A1IFA C3  C4  SING N N 3  
A1IFA C4  P5  SING N N 4  
A1IFA O11 P5  DOUB N N 5  
A1IFA P5  O6  SING N N 6  
A1IFA P5  C7  SING N N 7  
A1IFA C7  C8  SING N N 8  
A1IFA C8  C9  SING N N 9  
A1IFA N10 C9  SING N N 10 
A1IFA C1  H1  SING N N 11 
A1IFA C1  H2  SING N N 12 
A1IFA C1  H3  SING N N 13 
A1IFA C2  H4  SING N N 14 
A1IFA C2  H5  SING N N 15 
A1IFA C3  H6  SING N N 16 
A1IFA C3  H7  SING N N 17 
A1IFA C4  H8  SING N N 18 
A1IFA C4  H9  SING N N 19 
A1IFA C7  H10 SING N N 20 
A1IFA C7  H11 SING N N 21 
A1IFA C8  H12 SING N N 22 
A1IFA C8  H13 SING N N 23 
A1IFA C9  H14 SING N N 24 
A1IFA C9  H15 SING N N 25 
A1IFA N10 H16 SING N N 26 
A1IFA N10 H17 SING N N 27 
A1IFA O6  H19 SING N N 28 
# 
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 
A1IFA InChI            InChI                1.06  "InChI=1S/C7H18NO2P/c1-2-3-6-11(9,10)7-4-5-8/h2-8H2,1H3,(H,9,10)" 
A1IFA InChIKey         InChI                1.06  ONNMDRQRSGKZCN-UHFFFAOYSA-N                                       
A1IFA SMILES_CANONICAL CACTVS               3.385 "CCCC[P](O)(=O)CCCN"                                              
A1IFA SMILES           CACTVS               3.385 "CCCC[P](O)(=O)CCCN"                                              
A1IFA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCP(=O)(CCCN)O"                                                
A1IFA SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCP(=O)(CCCN)O"                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1IFA 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "3-azanylpropyl(butyl)phosphinic 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 
A1IFA "Create component" 2024-06-19 PDBE 
A1IFA "Initial release"  2025-07-02 RCSB 
A1IFA "Modify name"      2025-11-27 PDBE 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 A1IFA "3-azanylpropyl(butyl)phosphinic acid" PDB      IUPAC 
2 A1IFA SGS-742                                DRUGBANK ?     
# 
