data_A1H2E
# 
_chem_comp.id                                    A1H2E 
_chem_comp.name                                  "1-[(4~{R})-4-azanyl-4-diphenoxyphosphoryl-butyl]guanidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H24 N4 O3 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-01-17 
_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                        363.371 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H2E 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7QFT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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_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 
A1H2E O1   O1   O 0 1 N N N N N N 22.562 6.514  -41.751 -0.671 1.962  0.258  O1   A1H2E 1  
A1H2E CA   C1   C 0 1 N N R N N N 21.874 8.891  -43.156 0.350  0.721  -1.917 CA   A1H2E 2  
A1H2E CB   C2   C 0 1 N N N N N N 20.366 8.833  -42.900 1.706  1.327  -1.552 CB   A1H2E 3  
A1H2E CG   C3   C 0 1 N N N N N N 19.997 10.233 -42.443 2.402  0.436  -0.521 CG   A1H2E 4  
A1H2E CD   C4   C 0 1 N N N N N N 18.477 10.386 -42.383 3.821  0.952  -0.275 CD   A1H2E 5  
A1H2E CZ   C5   C 0 1 N N N N N N 17.032 12.211 -41.560 5.773  0.368  1.092  CZ   A1H2E 6  
A1H2E CCT  C6   C 0 1 Y N N N N N 25.169 6.954  -43.428 -0.492 -1.755 0.181  CCT  A1H2E 7  
A1H2E CCU  C7   C 0 1 Y N N N N N 25.874 5.792  -43.750 -1.449 -2.466 0.890  CCU  A1H2E 8  
A1H2E CCV  C8   C 0 1 Y N N N N N 27.141 5.585  -43.210 -1.787 -3.747 0.499  CCV  A1H2E 9  
A1H2E CCW  C9   C 0 1 Y N N N N N 27.691 6.537  -42.358 -1.172 -4.321 -0.599 CCW  A1H2E 10 
A1H2E CCX  C10  C 0 1 Y N N N N N 26.989 7.689  -42.040 -0.217 -3.614 -1.307 CCX  A1H2E 11 
A1H2E CCY  C11  C 0 1 Y N N N N N 25.728 7.909  -42.573 0.123  -2.332 -0.920 CCY  A1H2E 12 
A1H2E N    N1   N 0 1 N N N N N N 22.085 9.476  -44.479 -0.298 1.552  -2.941 N    A1H2E 13 
A1H2E NE   N2   N 0 1 N N N N N N 18.240 11.738 -41.881 4.487  0.099  0.712  NE   A1H2E 14 
A1H2E NH1  N3   N 0 1 N N N N N N 16.937 13.461 -41.104 6.420  1.406  0.564  NH1  A1H2E 15 
A1H2E NH2  N4   N 1 1 N N N N N N 15.937 11.460 -41.743 6.379  -0.408 1.989  NH2  A1H2E 16 
A1H2E OCS  O2   O 0 1 N N N N N N 23.928 7.134  -43.959 -0.162 -0.492 0.560  OCS  A1H2E 17 
A1H2E PAD  P1   P 0 1 N N N N N N 22.608 7.218  -43.073 -0.706 0.653  -0.433 PAD  A1H2E 18 
A1H2E HA   H1   H 0 1 N N N N N N 22.366 9.491  -42.376 0.495  -0.287 -2.306 HA   A1H2E 19 
A1H2E HB2  H2   H 0 1 N N N N N N 19.826 8.571  -43.822 2.325  1.399  -2.446 HB2  A1H2E 20 
A1H2E HB3  H3   H 0 1 N N N N N N 20.134 8.096  -42.117 1.558  2.322  -1.131 HB3  A1H2E 21 
A1H2E HG2  H4   H 0 1 N N N N N N 20.420 10.412 -41.443 1.841  0.456  0.414  HG2  A1H2E 22 
A1H2E HG3  H5   H 0 1 N N N N N N 20.408 10.967 -43.152 2.446  -0.586 -0.895 HG3  A1H2E 23 
A1H2E HD2  H6   H 0 1 N N N N N N 18.039 10.266 -43.385 4.381  0.932  -1.210 HD2  A1H2E 24 
A1H2E HD3  H7   H 0 1 N N N N N N 18.042 9.641  -41.701 3.776  1.975  0.099  HD3  A1H2E 25 
A1H2E H8   H8   H 0 1 N N N N N N 25.439 5.059  -44.413 -1.929 -2.018 1.748  H8   A1H2E 26 
A1H2E H9   H9   H 0 1 N N N N N N 27.694 4.689  -43.452 -2.532 -4.301 1.051  H9   A1H2E 27 
A1H2E H10  H10  H 0 1 N N N N N N 28.674 6.377  -41.940 -1.437 -5.323 -0.903 H10  A1H2E 28 
A1H2E H11  H11  H 0 1 N N N N N N 27.426 8.418  -41.374 0.262  -4.065 -2.164 H11  A1H2E 29 
A1H2E H12  H12  H 0 1 N N N N N N 25.183 8.809  -42.330 0.868  -1.781 -1.474 H12  A1H2E 30 
A1H2E H    H13  H 0 1 N N N N N N 21.679 10.389 -44.509 -0.444 2.492  -2.605 H    A1H2E 31 
A1H2E H2   H14  H 0 1 N N N N N N 23.066 9.542  -44.662 0.236  1.553  -3.797 H2   A1H2E 32 
A1H2E HE   H16  H 0 1 N N N N N N 19.028 12.344 -41.771 4.016  -0.657 1.096  HE   A1H2E 33 
A1H2E HH11 H17  H 0 0 N N N N N N 16.040 13.850 -40.894 5.979  1.971  -0.090 HH11 A1H2E 34 
A1H2E HH12 H18  H 0 0 N N N N N N 17.763 14.009 -40.972 7.332  1.597  0.834  HH12 A1H2E 35 
A1H2E HH21 H19  H 0 0 N N N N N N 15.033 11.835 -41.537 5.908  -1.164 2.374  HH21 A1H2E 36 
A1H2E O2   O3   O 0 1 N Y N N N N ?      ?      ?       -2.219 0.315  -0.865 O2   A1H2E 37 
A1H2E C2   C12  C 0 1 Y Y N N N N ?      ?      ?       -3.157 0.752  0.016  C2   A1H2E 38 
A1H2E C3   C13  C 0 1 Y Y N N N N ?      ?      ?       -3.690 2.027  -0.112 C3   A1H2E 39 
A1H2E C4   C14  C 0 1 Y Y N N N N ?      ?      ?       -4.643 2.469  0.785  C4   A1H2E 40 
A1H2E C5   C15  C 0 1 Y Y N N N N ?      ?      ?       -5.065 1.643  1.810  C5   A1H2E 41 
A1H2E C6   C16  C 0 1 Y Y N N N N ?      ?      ?       -4.535 0.373  1.940  C6   A1H2E 42 
A1H2E C7   C17  C 0 1 Y Y N N N N ?      ?      ?       -3.586 -0.077 1.042  C7   A1H2E 43 
A1H2E H15  H15  H 0 1 N Y N N N N ?      ?      ?       -3.360 2.672  -0.913 H15  A1H2E 44 
A1H2E H20  H20  H 0 1 N Y N N N N ?      ?      ?       -5.058 3.461  0.685  H20  A1H2E 45 
A1H2E H21  H21  H 0 1 N Y N N N N ?      ?      ?       -5.810 1.991  2.510  H21  A1H2E 46 
A1H2E H22  H22  H 0 1 N Y N N N N ?      ?      ?       -4.866 -0.270 2.742  H22  A1H2E 47 
A1H2E H23  H23  H 0 1 N Y N N N N ?      ?      ?       -3.173 -1.069 1.144  H23  A1H2E 48 
A1H2E HH22 HH22 H 0 0 N Y N N N N 16.024 10.525 -42.086 7.291  -0.217 2.259  HH22 A1H2E 49 
# 
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 
A1H2E N   CA   SING N N 1  
A1H2E OCS CCT  SING N N 2  
A1H2E OCS PAD  SING N N 3  
A1H2E CCU CCT  DOUB Y N 4  
A1H2E CCU CCV  SING Y N 5  
A1H2E CCT CCY  SING Y N 6  
A1H2E CCV CCW  DOUB Y N 7  
A1H2E CA  PAD  SING N N 8  
A1H2E CA  CB   SING N N 9  
A1H2E PAD O1   DOUB N N 10 
A1H2E CB  CG   SING N N 11 
A1H2E CCY CCX  DOUB Y N 12 
A1H2E CG  CD   SING N N 13 
A1H2E CD  NE   SING N N 14 
A1H2E CCW CCX  SING Y N 15 
A1H2E NE  CZ   SING N N 16 
A1H2E NH2 CZ   DOUB N N 17 
A1H2E CZ  NH1  SING N N 18 
A1H2E CA  HA   SING N N 19 
A1H2E CB  HB2  SING N N 20 
A1H2E CB  HB3  SING N N 21 
A1H2E CG  HG2  SING N N 22 
A1H2E CG  HG3  SING N N 23 
A1H2E CD  HD2  SING N N 24 
A1H2E CD  HD3  SING N N 25 
A1H2E CCU H8   SING N N 26 
A1H2E CCV H9   SING N N 27 
A1H2E CCW H10  SING N N 28 
A1H2E CCX H11  SING N N 29 
A1H2E CCY H12  SING N N 30 
A1H2E N   H    SING N N 31 
A1H2E N   H2   SING N N 32 
A1H2E NE  HE   SING N N 33 
A1H2E NH1 HH11 SING N N 34 
A1H2E NH1 HH12 SING N N 35 
A1H2E NH2 HH21 SING N N 36 
A1H2E PAD O2   SING N N 37 
A1H2E O2  C2   SING N N 38 
A1H2E C2  C3   SING Y N 39 
A1H2E C3  C4   DOUB Y N 40 
A1H2E C4  C5   SING Y N 41 
A1H2E C5  C6   DOUB Y N 42 
A1H2E C6  C7   SING Y N 43 
A1H2E C7  C2   DOUB Y N 44 
A1H2E C3  H15  SING N N 45 
A1H2E C4  H20  SING N N 46 
A1H2E C5  H21  SING N N 47 
A1H2E C6  H22  SING N N 48 
A1H2E C7  H23  SING N N 49 
A1H2E NH2 HH22 SING N N 50 
# 
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 
A1H2E InChI            InChI                1.06  "InChI=1S/C17H23N4O3P/c18-16(12-7-13-21-17(19)20)25(22,23-14-8-3-1-4-9-14)24-15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13,18H2,(H4,19,20,21)/p+1/t16-/m1/s1" 
A1H2E InChIKey         InChI                1.06  HAWUDUJVQROPQS-MRXNPFEDSA-O                                                                                                                             
A1H2E SMILES_CANONICAL CACTVS               3.385 "N[C@@H](CCCNC(N)=[NH2+])[P](=O)(Oc1ccccc1)Oc2ccccc2"                                                                                                   
A1H2E SMILES           CACTVS               3.385 "N[CH](CCCNC(N)=[NH2+])[P](=O)(Oc1ccccc1)Oc2ccccc2"                                                                                                     
A1H2E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)OP(=O)([C@H](CCCNC(=[NH2+])N)N)Oc2ccccc2"                                                                                                    
A1H2E SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)OP(=O)(C(CCCNC(=[NH2+])N)N)Oc2ccccc2"                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1H2E 
_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        "[azanyl-[[(4~{R})-4-azanyl-4-diphenoxyphosphoryl-butyl]amino]methylidene]azanium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H2E "Create component" 2024-01-17 PDBE 
A1H2E "Initial release"  2024-01-31 RCSB 
A1H2E "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1H2E 
_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      ? 
# 
