data_YIF
# 
_chem_comp.id                                    YIF 
_chem_comp.name                                  "4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H21 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-19 
_chem_comp.pdbx_modified_date                    2024-01-05 
_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                        287.354 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YIF 
_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        8T5M 
_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.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 
YIF C17 C1  C 0 1 Y N N N N N -8.343  -2.092 -23.550 -3.769 0.839  1.201  C17 YIF 1  
YIF C16 C2  C 0 1 Y N N N N N -8.388  -2.453 -22.212 -4.879 1.599  0.885  C16 YIF 2  
YIF C15 C3  C 0 1 Y N N N N N -7.777  -1.649 -21.266 -5.658 1.264  -0.213 C15 YIF 3  
YIF C14 C4  C 0 1 Y N N N N N -7.126  -0.490 -21.654 -5.320 0.166  -0.992 C14 YIF 4  
YIF C1  C5  C 0 1 N N N N N N -10.037 0.321  -25.045 -1.268 -0.839 -1.531 C1  YIF 5  
YIF N1  N1  N 0 1 N N N N N N -8.904  0.784  -27.179 0.187  -1.311 0.381  N1  YIF 6  
YIF C6  C6  C 0 1 Y N N N N N -8.968  4.224  -30.140 4.359  0.366  1.243  C6  YIF 7  
YIF C5  C7  C 0 1 Y N N N N N -9.925  3.603  -29.345 3.871  -0.504 0.285  C5  YIF 8  
YIF C12 C8  C 0 1 Y N N N N N -7.686  -0.936 -23.963 -3.431 -0.251 0.420  C12 YIF 9  
YIF C3  C9  C 0 1 N N N N N N -9.868  1.833  -27.544 1.398  -0.525 0.109  C3  YIF 10 
YIF C8  C10 C 0 1 Y N N N N N -10.067 6.343  -29.917 6.143  0.987  -0.232 C8  YIF 11 
YIF C9  C11 C 0 1 Y N N N N N -11.033 5.746  -29.125 5.659  0.105  -1.187 C9  YIF 12 
YIF C11 C12 C 0 1 N N R N N N -7.647  -0.531 -25.426 -2.220 -1.078 0.766  C11 YIF 13 
YIF C2  C13 C 0 1 N N S N N N -8.688  0.570  -25.730 -1.018 -0.587 -0.043 C2  YIF 14 
YIF C4  C14 C 0 1 N N N N N N -9.852  2.124  -29.040 2.629  -1.311 0.564  C4  YIF 15 
YIF C7  C15 C 0 1 Y N N N N N -9.032  5.579  -30.429 5.493  1.111  0.987  C7  YIF 16 
YIF O1  O1  O 0 1 N N N N N N -10.143 7.675  -30.200 7.263  1.715  -0.484 O1  YIF 17 
YIF C10 C16 C 0 1 Y N N N N N -10.956 4.388  -28.848 4.521  -0.634 -0.929 C10 YIF 18 
YIF O2  O2  O 0 1 N N N N N N -7.818  -1.647 -26.300 -2.475 -2.449 0.456  O2  YIF 19 
YIF C13 C17 C 0 1 Y N N N N N -7.082  -0.142 -22.994 -4.209 -0.590 -0.672 C13 YIF 20 
YIF O3  O3  O 0 1 N N N N N N -7.821  -1.997 -19.950 -6.750 2.009  -0.526 O3  YIF 21 
YIF H1  H1  H 0 1 N N N N N N -8.826  -2.719 -24.285 -3.163 1.099  2.055  H1  YIF 22 
YIF H2  H2  H 0 1 N N N N N N -8.897  -3.356 -21.910 -5.140 2.452  1.493  H2  YIF 23 
YIF H3  H3  H 0 1 N N N N N N -6.654  0.140  -20.915 -5.924 -0.097 -1.847 H3  YIF 24 
YIF H4  H4  H 0 1 N N N N N N -9.878  0.162  -23.968 -0.412 -0.489 -2.108 H4  YIF 25 
YIF H5  H5  H 0 1 N N N N N N -10.690 1.193  -25.194 -1.408 -1.906 -1.700 H5  YIF 26 
YIF H6  H6  H 0 1 N N N N N N -10.511 -0.571 -25.481 -2.162 -0.301 -1.846 H6  YIF 27 
YIF H7  H7  H 0 1 N N N N N N -9.228  -0.078 -27.570 0.238  -2.218 -0.060 H7  YIF 28 
YIF H9  H9  H 0 1 N N N N N N -8.155  3.637  -30.542 3.849  0.466  2.190  H9  YIF 29 
YIF H10 H10 H 0 1 N N N N N N -9.614  2.755  -27.000 1.468  -0.324 -0.960 H10 YIF 30 
YIF H11 H11 H 0 1 N N N N N N -10.877 1.504  -27.257 1.348  0.418  0.653  H11 YIF 31 
YIF H12 H12 H 0 1 N N N N N N -11.844 6.335  -28.724 6.163  0.007  -2.137 H12 YIF 32 
YIF H13 H13 H 0 1 N N N N N N -6.656  -0.093 -25.615 -2.006 -0.980 1.831  H13 YIF 33 
YIF H14 H14 H 0 1 N N N N N N -8.288  1.507  -25.314 -0.878 0.481  0.126  H14 YIF 34 
YIF H15 H15 H 0 1 N N N N N N -10.715 1.625  -29.505 2.679  -2.254 0.020  H15 YIF 35 
YIF H16 H16 H 0 1 N N N N N N -8.922  1.722  -29.467 2.559  -1.511 1.633  H16 YIF 36 
YIF H17 H17 H 0 1 N N N N N N -8.277  6.037  -31.051 5.873  1.791  1.736  H17 YIF 37 
YIF H18 H18 H 0 1 N N N N N N -10.907 8.047  -29.774 7.090  2.571  -0.900 H18 YIF 38 
YIF H19 H19 H 0 1 N N N N N N -11.716 3.932  -28.231 4.138  -1.314 -1.676 H19 YIF 39 
YIF H20 H20 H 0 1 N N N N N N -7.170  -2.311 -26.097 -2.673 -2.611 -0.477 H20 YIF 40 
YIF H21 H21 H 0 1 N N N N N N -6.570  0.761  -23.291 -3.943 -1.442 -1.280 H21 YIF 41 
YIF H22 H22 H 0 1 N N N N N N -7.359  -1.347 -19.434 -6.567 2.743  -1.129 H22 YIF 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 
YIF C7  C6  DOUB Y N 1  
YIF C7  C8  SING Y N 2  
YIF O1  C8  SING N N 3  
YIF C6  C5  SING Y N 4  
YIF C8  C9  DOUB Y N 5  
YIF C5  C4  SING N N 6  
YIF C5  C10 DOUB Y N 7  
YIF C9  C10 SING Y N 8  
YIF C4  C3  SING N N 9  
YIF C3  N1  SING N N 10 
YIF N1  C2  SING N N 11 
YIF O2  C11 SING N N 12 
YIF C2  C11 SING N N 13 
YIF C2  C1  SING N N 14 
YIF C11 C12 SING N N 15 
YIF C12 C17 DOUB Y N 16 
YIF C12 C13 SING Y N 17 
YIF C17 C16 SING Y N 18 
YIF C13 C14 DOUB Y N 19 
YIF C16 C15 DOUB Y N 20 
YIF C14 C15 SING Y N 21 
YIF C15 O3  SING N N 22 
YIF C17 H1  SING N N 23 
YIF C16 H2  SING N N 24 
YIF C14 H3  SING N N 25 
YIF C1  H4  SING N N 26 
YIF C1  H5  SING N N 27 
YIF C1  H6  SING N N 28 
YIF N1  H7  SING N N 29 
YIF C6  H9  SING N N 30 
YIF C3  H10 SING N N 31 
YIF C3  H11 SING N N 32 
YIF C9  H12 SING N N 33 
YIF C11 H13 SING N N 34 
YIF C2  H14 SING N N 35 
YIF C4  H15 SING N N 36 
YIF C4  H16 SING N N 37 
YIF C7  H17 SING N N 38 
YIF O1  H18 SING N N 39 
YIF C10 H19 SING N N 40 
YIF O2  H20 SING N N 41 
YIF C13 H21 SING N N 42 
YIF O3  H22 SING N N 43 
# 
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 
YIF SMILES           ACDLabs              12.01 "OC(c1ccc(O)cc1)C(C)NCCc1ccc(O)cc1"                                                                                         
YIF InChI            InChI                1.06  "InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1" 
YIF InChIKey         InChI                1.06  IOVGROKTTNBUGK-SJCJKPOMSA-N                                                                                                 
YIF SMILES_CANONICAL CACTVS               3.385 "C[C@H](NCCc1ccc(O)cc1)[C@H](O)c2ccc(O)cc2"                                                                                 
YIF SMILES           CACTVS               3.385 "C[CH](NCCc1ccc(O)cc1)[CH](O)c2ccc(O)cc2"                                                                                   
YIF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]([C@@H](c1ccc(cc1)O)O)NCCc2ccc(cc2)O"                                                                               
YIF SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(c1ccc(cc1)O)O)NCCc2ccc(cc2)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 
YIF "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol"              
YIF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[2-[[(1~{R},2~{S})-1-(4-hydroxyphenyl)-1-oxidanyl-propan-2-yl]amino]ethyl]phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YIF "Create component" 2023-06-19 RCSB 
YIF "Initial release"  2024-01-10 RCSB 
# 
