data_A1D8J
# 
_chem_comp.id                                    A1D8J 
_chem_comp.name                                  "(1~{S})-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H19 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Coclaurine 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-30 
_chem_comp.pdbx_modified_date                    2025-05-23 
_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                        285.338 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D8J 
_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        8ZN0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D8J C11  C1  C 0 1 Y N N N N N -19.861 16.702 0.472  -3.860 0.403  -0.049 C11  A1D8J 1  
A1D8J C12  C2  C 0 1 Y N N N N N -25.752 18.243 -0.986 3.303  -0.383 -1.107 C12  A1D8J 2  
A1D8J C13  C3  C 0 1 Y N N N N N -23.559 18.735 -0.176 3.198  1.309  0.586  C13  A1D8J 3  
A1D8J C14  C4  C 0 1 Y N N N N N -26.299 18.778 0.175  4.664  -0.506 -0.904 C14  A1D8J 4  
A1D8J C15  C5  C 0 1 Y N N N N N -24.097 19.249 0.993  4.557  1.182  0.801  C15  A1D8J 5  
A1D8J C16  C6  C 0 1 Y N N N N N -25.481 19.284 1.172  5.295  0.277  0.052  C16  A1D8J 6  
A1D8J C17  C7  C 0 1 N N N N N N -19.229 17.029 2.737  -6.053 -0.498 -0.235 C17  A1D8J 7  
A1D8J C10  C8  C 0 1 Y N N N N N -19.735 17.098 -0.856 -2.963 1.466  0.022  C10  A1D8J 8  
A1D8J C01  C9  C 0 1 N N S N N N -23.168 16.155 -2.277 0.344  -0.314 0.336  C01  A1D8J 9  
A1D8J C02  C10 C 0 1 Y N N N N N -22.016 16.303 -1.283 -1.140 -0.093 0.198  C02  A1D8J 10 
A1D8J C03  C11 C 0 1 Y N N N N N -22.133 15.929 0.007  -2.029 -1.144 0.132  C03  A1D8J 11 
A1D8J C04  C12 C 0 1 N N N N N N -23.441 15.273 0.569  -1.564 -2.577 0.186  C04  A1D8J 12 
A1D8J C05  C13 C 0 1 N N N N N N -24.433 14.809 -0.549 -0.137 -2.643 0.729  C05  A1D8J 13 
A1D8J C06  C14 C 0 1 N N N N N N -23.792 17.599 -2.495 1.086  0.655  -0.586 C06  A1D8J 14 
A1D8J C07  C15 C 0 1 Y N N N N N -20.798 16.914 -1.746 -1.609 1.212  0.145  C07  A1D8J 15 
A1D8J C08  C16 C 0 1 Y N N N N N -21.047 16.120 0.924  -3.388 -0.896 0.010  C08  A1D8J 16 
A1D8J C09  C17 C 0 1 Y N N N N N -24.375 18.212 -1.180 2.571  0.523  -0.363 C09  A1D8J 17 
A1D8J N01  N1  N 0 1 N N N N N N -24.218 15.215 -1.936 0.694  -1.691 -0.026 N01  A1D8J 18 
A1D8J O01  O1  O 0 1 N N N N N N -18.795 16.881 1.393  -5.193 0.642  -0.169 O01  A1D8J 19 
A1D8J O02  O2  O 0 1 N N N N N N -18.544 17.695 -1.319 -3.416 2.747  -0.031 O02  A1D8J 20 
A1D8J O03  O3  O 0 1 N N N N N N -26.034 19.824 2.349  6.634  0.158  0.253  O03  A1D8J 21 
A1D8J H121 H1  H 0 0 N N N N N N -26.406 17.846 -1.748 2.811  -0.993 -1.851 H121 A1D8J 22 
A1D8J H131 H2  H 0 0 N N N N N N -22.488 18.739 -0.313 2.624  2.013  1.169  H131 A1D8J 23 
A1D8J H141 H3  H 0 0 N N N N N N -27.371 18.799 0.301  5.236  -1.211 -1.489 H141 A1D8J 24 
A1D8J H151 H4  H 0 0 N N N N N N -23.444 19.623 1.767  5.045  1.787  1.551  H151 A1D8J 25 
A1D8J H171 H5  H 0 0 N N N N N N -18.356 17.163 3.392  -5.785 -1.105 -1.100 H171 A1D8J 26 
A1D8J H172 H6  H 0 0 N N N N N N -19.885 17.909 2.816  -5.942 -1.090 0.673  H172 A1D8J 27 
A1D8J H173 H7  H 0 0 N N N N N N -19.783 16.130 3.044  -7.087 -0.168 -0.329 H173 A1D8J 28 
A1D8J H011 H8  H 0 0 N N N N N N -22.732 15.851 -3.240 0.641  -0.128 1.368  H011 A1D8J 29 
A1D8J H042 H9  H 0 0 N N N N N N -23.160 14.397 1.172  -2.226 -3.148 0.838  H042 A1D8J 30 
A1D8J H041 H10 H 0 0 N N N N N N -23.954 16.008 1.207  -1.590 -3.004 -0.817 H041 A1D8J 31 
A1D8J H052 H11 H 0 0 N N N N N N -24.432 13.709 -0.537 -0.134 -2.374 1.785  H052 A1D8J 32 
A1D8J H051 H12 H 0 0 N N N N N N -25.429 15.178 -0.262 0.257  -3.652 0.603  H051 A1D8J 33 
A1D8J H062 H13 H 0 0 N N N N N N -23.006 18.268 -2.876 0.853  0.419  -1.625 H062 A1D8J 34 
A1D8J H061 H14 H 0 0 N N N N N N -24.601 17.524 -3.237 0.775  1.676  -0.367 H061 A1D8J 35 
A1D8J H071 H15 H 0 0 N N N N N N -20.705 17.229 -2.775 -0.912 2.036  0.200  H071 A1D8J 36 
A1D8J H081 H16 H 0 0 N N N N N N -21.146 15.816 1.956  -4.083 -1.722 -0.040 H081 A1D8J 37 
A1D8J H012 H17 H 0 0 N N N N N N -25.077 15.619 -2.252 0.600  -1.839 -1.020 H012 A1D8J 38 
A1D8J H021 H19 H 0 0 N N N N N N -17.920 17.752 -0.605 -3.626 3.126  0.833  H021 A1D8J 39 
A1D8J H031 H20 H 0 0 N N N N N N -25.336 20.122 2.920  7.168  0.747  -0.296 H031 A1D8J 40 
# 
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 
A1D8J C01 C02  SING N N 1  
A1D8J C01 C06  SING N N 2  
A1D8J C01 N01  SING N N 3  
A1D8J C02 C03  DOUB Y N 4  
A1D8J C02 C07  SING Y N 5  
A1D8J C03 C04  SING N N 6  
A1D8J C03 C08  SING Y N 7  
A1D8J C04 C05  SING N N 8  
A1D8J C05 N01  SING N N 9  
A1D8J C06 C09  SING N N 10 
A1D8J C07 C10  DOUB Y N 11 
A1D8J C08 C11  DOUB Y N 12 
A1D8J C09 C12  DOUB Y N 13 
A1D8J C09 C13  SING Y N 14 
A1D8J C10 C11  SING Y N 15 
A1D8J C10 O02  SING N N 16 
A1D8J C11 O01  SING N N 17 
A1D8J C12 C14  SING Y N 18 
A1D8J C13 C15  DOUB Y N 19 
A1D8J C14 C16  DOUB Y N 20 
A1D8J C15 C16  SING Y N 21 
A1D8J C16 O03  SING N N 22 
A1D8J C17 O01  SING N N 23 
A1D8J C12 H121 SING N N 24 
A1D8J C13 H131 SING N N 25 
A1D8J C14 H141 SING N N 26 
A1D8J C15 H151 SING N N 27 
A1D8J C17 H171 SING N N 28 
A1D8J C17 H172 SING N N 29 
A1D8J C17 H173 SING N N 30 
A1D8J C01 H011 SING N N 31 
A1D8J C04 H042 SING N N 32 
A1D8J C04 H041 SING N N 33 
A1D8J C05 H052 SING N N 34 
A1D8J C05 H051 SING N N 35 
A1D8J C06 H062 SING N N 36 
A1D8J C06 H061 SING N N 37 
A1D8J C07 H071 SING N N 38 
A1D8J C08 H081 SING N N 39 
A1D8J N01 H012 SING N N 40 
A1D8J O02 H021 SING N N 41 
A1D8J O03 H031 SING N N 42 
# 
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 
A1D8J InChI            InChI                1.06  "InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1" 
A1D8J InChIKey         InChI                1.06  LVVKXRQZSRUVPY-HNNXBMFYSA-N                                                                                                   
A1D8J SMILES_CANONICAL CACTVS               3.385 "COc1cc2CCN[C@@H](Cc3ccc(O)cc3)c2cc1O"                                                                                        
A1D8J SMILES           CACTVS               3.385 "COc1cc2CCN[CH](Cc3ccc(O)cc3)c2cc1O"                                                                                          
A1D8J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc2c(cc1O)[C@@H](NCC2)Cc3ccc(cc3)O"                                                                                      
A1D8J SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc2c(cc1O)C(NCC2)Cc3ccc(cc3)O"                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1D8J 
_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        "(1~{S})-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D8J "Create component" 2024-05-30 PDBC 
A1D8J "Initial release"  2025-05-28 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1D8J 
_pdbx_chem_comp_synonyms.name         Coclaurine 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
