data_XQY
# 
_chem_comp.id                                    XQY 
_chem_comp.name                                  "[3-(dibutylamino)propyl]phosphonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H26 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                     2021-01-06 
_chem_comp.pdbx_modified_date                    2022-10-14 
_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                        251.303 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XQY 
_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        7L9V 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
XQY C10  C1  C 0 1 N N N 2.498  14.560 -48.954 0.234  -0.610 -0.812 C10  XQY 1  
XQY C01  C2  C 0 1 N N N -0.115 11.887 -52.564 3.964  -4.182 0.652  C01  XQY 2  
XQY C02  C3  C 0 1 N N N 0.928  13.007 -52.669 3.957  -2.850 -0.100 C02  XQY 3  
XQY C03  C4  C 0 1 N N N 0.592  14.320 -51.918 2.644  -2.115 0.176  C03  XQY 4  
XQY C04  C5  C 0 1 N N N 1.782  15.076 -51.249 2.638  -0.782 -0.577 C04  XQY 5  
XQY C06  C6  C 0 1 N N N 1.740  16.842 -49.350 1.575  1.393  -0.590 C06  XQY 6  
XQY C07  C7  C 0 1 N N N 1.212  17.127 -47.889 2.685  2.039  0.243  C07  XQY 7  
XQY C08  C8  C 0 1 N N N 0.462  18.479 -47.627 2.829  3.510  -0.152 C08  XQY 8  
XQY C09  C9  C 0 1 N N N 0.010  18.735 -46.168 3.938  4.155  0.681  C09  XQY 9  
XQY C11  C10 C 0 1 N N N 1.614  13.545 -48.241 -1.009 -0.067 -0.105 C11  XQY 10 
XQY C12  C11 C 0 1 N N N 2.160  13.141 -46.882 -2.262 -0.674 -0.738 C12  XQY 11 
XQY N05  N1  N 0 1 N N N 1.646  15.410 -49.792 1.437  -0.019 -0.211 N05  XQY 12 
XQY O14  O1  O 0 1 N N N 1.149  14.826 -45.009 -5.064 -0.563 -0.645 O14  XQY 13 
XQY O15  O2  O 0 1 N N N 1.023  12.395 -44.489 -3.754 -0.528 1.634  O15  XQY 14 
XQY O16  O3  O 0 1 N N N -0.486 13.582 -46.197 -3.723 1.453  0.070  O16  XQY 15 
XQY P13  P1  P 0 1 N N N 0.889  13.456 -45.570 -3.744 -0.027 0.104  P13  XQY 16 
XQY H101 H1  H 0 0 N N N 3.232  14.036 -49.583 0.269  -1.694 -0.704 H101 XQY 17 
XQY H102 H2  H 0 0 N N N 3.025  15.179 -48.213 0.192  -0.352 -1.870 H102 XQY 18 
XQY H012 H3  H 0 0 N N N 0.229  11.010 -53.133 4.899  -4.706 0.456  H012 XQY 19 
XQY H013 H4  H 0 0 N N N -0.250 11.609 -51.508 3.869  -3.996 1.722  H013 XQY 20 
XQY H011 H5  H 0 0 N N N -1.073 12.238 -52.976 3.127  -4.794 0.315  H011 XQY 21 
XQY H021 H6  H 0 0 N N N 1.877  12.622 -52.267 4.794  -2.238 0.237  H021 XQY 22 
XQY H022 H7  H 0 0 N N N 1.054  13.251 -53.734 4.052  -3.036 -1.170 H022 XQY 23 
XQY H031 H8  H 0 0 N N N 0.127  15.006 -52.641 1.808  -2.726 -0.162 H031 XQY 24 
XQY H032 H9  H 0 0 N N N -0.132 14.074 -51.127 2.550  -1.928 1.245  H032 XQY 25 
XQY H042 H10 H 0 0 N N N 2.679  14.450 -51.363 3.527  -0.211 -0.310 H042 XQY 26 
XQY H041 H11 H 0 0 N N N 1.923  16.021 -51.794 2.635  -0.971 -1.650 H041 XQY 27 
XQY H061 H12 H 0 0 N N N 2.797  17.144 -49.396 0.635  1.912  -0.407 H061 XQY 28 
XQY H062 H13 H 0 0 N N N 1.153  17.454 -50.050 1.828  1.462  -1.648 H062 XQY 29 
XQY H072 H14 H 0 0 N N N 0.520  16.313 -47.627 2.431  1.969  1.301  H072 XQY 30 
XQY H071 H15 H 0 0 N N N 2.082  17.100 -47.216 3.625  1.520  0.060  H071 XQY 31 
XQY H082 H16 H 0 0 N N N 1.135  19.299 -47.919 3.082  3.579  -1.210 H082 XQY 32 
XQY H081 H17 H 0 0 N N N -0.434 18.495 -48.264 1.888  4.029  0.032  H081 XQY 33 
XQY H093 H18 H 0 0 N N N -0.501 19.707 -46.107 4.040  5.203  0.400  H093 XQY 34 
XQY H092 H19 H 0 0 N N N -0.679 17.938 -45.853 3.685  4.086  1.739  H092 XQY 35 
XQY H091 H20 H 0 0 N N N 0.890  18.741 -45.508 4.879  3.636  0.498  H091 XQY 36 
XQY H112 H21 H 0 0 N N N 0.615  13.985 -48.102 -0.971 -0.331 0.952  H112 XQY 37 
XQY H111 H22 H 0 0 N N N 1.534  12.646 -48.869 -1.040 1.018  -0.207 H111 XQY 38 
XQY H121 H23 H 0 0 N N N 2.413  12.071 -46.895 -2.300 -0.410 -1.795 H121 XQY 39 
XQY H122 H24 H 0 0 N N N 3.063  13.729 -46.663 -2.232 -1.759 -0.636 H122 XQY 40 
XQY H2   H26 H 0 1 N N N 0.406  15.389 -45.191 -5.892 -0.257 -0.250 H2   XQY 41 
XQY H3   H27 H 0 1 N N N 0.188  11.957 -44.369 -3.767 -1.490 1.732  H3   XQY 42 
# 
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 
XQY C02 C01  SING N N 1  
XQY C02 C03  SING N N 2  
XQY C03 C04  SING N N 3  
XQY C04 N05  SING N N 4  
XQY N05 C06  SING N N 5  
XQY N05 C10  SING N N 6  
XQY C06 C07  SING N N 7  
XQY C10 C11  SING N N 8  
XQY C11 C12  SING N N 9  
XQY C07 C08  SING N N 10 
XQY C08 C09  SING N N 11 
XQY C12 P13  SING N N 12 
XQY O16 P13  DOUB N N 13 
XQY P13 O14  SING N N 14 
XQY P13 O15  SING N N 15 
XQY C10 H101 SING N N 16 
XQY C10 H102 SING N N 17 
XQY C01 H012 SING N N 18 
XQY C01 H013 SING N N 19 
XQY C01 H011 SING N N 20 
XQY C02 H021 SING N N 21 
XQY C02 H022 SING N N 22 
XQY C03 H031 SING N N 23 
XQY C03 H032 SING N N 24 
XQY C04 H042 SING N N 25 
XQY C04 H041 SING N N 26 
XQY C06 H061 SING N N 27 
XQY C06 H062 SING N N 28 
XQY C07 H072 SING N N 29 
XQY C07 H071 SING N N 30 
XQY C08 H082 SING N N 31 
XQY C08 H081 SING N N 32 
XQY C09 H093 SING N N 33 
XQY C09 H092 SING N N 34 
XQY C09 H091 SING N N 35 
XQY C11 H112 SING N N 36 
XQY C11 H111 SING N N 37 
XQY C12 H121 SING N N 38 
XQY C12 H122 SING N N 39 
XQY O14 H2   SING N N 40 
XQY O15 H3   SING N N 41 
# 
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 
XQY SMILES           ACDLabs              12.01 "C(CCP(O)(O)=O)N(CCCC)CCCC"                                                               
XQY InChI            InChI                1.03  "InChI=1S/C11H26NO3P/c1-3-5-8-12(9-6-4-2)10-7-11-16(13,14)15/h3-11H2,1-2H3,(H2,13,14,15)" 
XQY InChIKey         InChI                1.03  XATRQYYMOIGUKL-UHFFFAOYSA-N                                                               
XQY SMILES_CANONICAL CACTVS               3.385 "CCCCN(CCCC)CCC[P](O)(O)=O"                                                               
XQY SMILES           CACTVS               3.385 "CCCCN(CCCC)CCC[P](O)(O)=O"                                                               
XQY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCN(CCCC)CCCP(=O)(O)O"                                                                 
XQY SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCN(CCCC)CCCP(=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 
XQY "SYSTEMATIC NAME" ACDLabs              12.01 "[3-(dibutylamino)propyl]phosphonic acid" 
XQY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(dibutylamino)propylphosphonic 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 
XQY "Create component" 2021-01-06 RCSB 
XQY "Initial release"  2022-10-19 RCSB 
# 
