data_A1LX5
# 
_chem_comp.id                                    A1LX5 
_chem_comp.name                                  "(4S)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H18 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Nomifensine 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-09 
_chem_comp.pdbx_modified_date                    2024-05-24 
_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                        238.328 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LX5 
_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        8Y91 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
A1LX5 C10 C1  C 0 1 Y N N N N N 116.763 138.610 121.248 1.159  -2.516 0.875  C10 A1LX5 1  
A1LX5 N12 N1  N 0 1 N N N N N N 118.295 141.637 119.818 3.972  -0.859 -0.804 N12 A1LX5 2  
A1LX5 C13 C2  C 0 1 Y N N N N N 113.926 138.331 117.891 -1.826 0.296  0.118  C13 A1LX5 3  
A1LX5 C15 C3  C 0 1 Y N N N N N 115.076 136.967 116.250 -4.098 -0.177 0.709  C15 A1LX5 4  
A1LX5 C17 C4  C 0 1 Y N N N N N 112.828 136.384 116.928 -3.277 -0.771 -1.460 C17 A1LX5 5  
A1LX5 C01 C5  C 0 1 N N N N N N 114.644 142.275 116.605 1.541  2.649  1.138  C01 A1LX5 6  
A1LX5 C03 C6  C 0 1 N N N N N N 113.685 140.843 117.957 -0.118 1.982  -0.497 C03 A1LX5 7  
A1LX5 C04 C7  C 0 1 N N S N N N 113.907 139.562 118.854 -0.474 0.857  0.476  C04 A1LX5 8  
A1LX5 C05 C8  C 0 1 Y N N N N N 115.246 139.604 119.601 0.559  -0.238 0.397  C05 A1LX5 9  
A1LX5 C06 C9  C 0 1 Y N N N N N 116.115 140.576 119.362 1.793  -0.027 -0.176 C06 A1LX5 10 
A1LX5 C07 C10 C 0 1 N N N N N N 115.806 141.658 118.355 2.179  1.303  -0.767 C07 A1LX5 11 
A1LX5 C08 C11 C 0 1 Y N N N N N 117.369 140.603 120.072 2.718  -1.069 -0.226 C08 A1LX5 12 
A1LX5 C09 C12 C 0 1 Y N N N N N 117.667 139.615 121.004 2.398  -2.312 0.299  C09 A1LX5 13 
A1LX5 C11 C13 C 0 1 Y N N N N N 115.554 138.586 120.566 0.243  -1.483 0.921  C11 A1LX5 14 
A1LX5 C14 C14 C 0 1 Y N N N N N 115.051 138.076 117.127 -2.857 0.338  1.038  C14 A1LX5 15 
A1LX5 C16 C15 C 0 1 Y N N N N N 113.965 136.129 116.158 -4.306 -0.734 -0.538 C16 A1LX5 16 
A1LX5 C18 C16 C 0 1 Y N N N N N 112.803 137.485 117.797 -2.036 -0.256 -1.132 C18 A1LX5 17 
A1LX5 N02 N2  N 0 1 N N N N N N 114.880 141.291 117.407 1.288  2.360  -0.279 N02 A1LX5 18 
A1LX5 H1  H1  H 0 1 N N N N N N 116.992 137.840 121.969 0.905  -3.482 1.285  H1  A1LX5 19 
A1LX5 H2  H2  H 0 1 N N N N N N 119.105 141.507 120.390 4.198  0.010  -1.169 H2  A1LX5 20 
A1LX5 H3  H3  H 0 1 N N N N N N 118.561 141.617 118.854 4.617  -1.583 -0.840 H3  A1LX5 21 
A1LX5 H4  H4  H 0 1 N N N N N N 115.954 136.769 115.653 -4.903 -0.144 1.428  H4  A1LX5 22 
A1LX5 H5  H5  H 0 1 N N N N N N 111.969 135.734 116.854 -3.441 -1.202 -2.436 H5  A1LX5 23 
A1LX5 H6  H6  H 0 1 N N N N N N 115.590 142.629 116.170 1.321  1.764  1.735  H6  A1LX5 24 
A1LX5 H7  H7  H 0 1 N N N N N N 113.974 141.939 115.800 2.587  2.926  1.271  H7  A1LX5 25 
A1LX5 H8  H8  H 0 1 N N N N N N 114.167 143.095 117.162 0.904  3.473  1.461  H8  A1LX5 26 
A1LX5 H9  H9  H 0 1 N N N N N N 113.254 141.643 118.577 -0.249 1.635  -1.522 H9  A1LX5 27 
A1LX5 H10 H10 H 0 1 N N N N N N 112.988 140.594 117.143 -0.764 2.841  -0.316 H10 A1LX5 28 
A1LX5 H11 H11 H 0 1 N N N N N N 113.076 139.464 119.568 -0.504 1.253  1.491  H11 A1LX5 29 
A1LX5 H12 H12 H 0 1 N N N N N N 116.740 141.928 117.840 3.205  1.539  -0.486 H12 A1LX5 30 
A1LX5 H13 H13 H 0 1 N N N N N N 115.419 142.534 118.896 2.107  1.249  -1.854 H13 A1LX5 31 
A1LX5 H14 H14 H 0 1 N N N N N N 118.607 139.638 121.535 3.116  -3.118 0.259  H14 A1LX5 32 
A1LX5 H15 H15 H 0 1 N N N N N N 114.842 137.798 120.762 -0.726 -1.646 1.368  H15 A1LX5 33 
A1LX5 H16 H16 H 0 1 N N N N N N 115.911 138.725 117.201 -2.694 0.773  2.012  H16 A1LX5 34 
A1LX5 H17 H17 H 0 1 N N N N N N 113.984 135.281 115.490 -5.275 -1.137 -0.795 H17 A1LX5 35 
A1LX5 H18 H18 H 0 1 N N N N N N 111.925 137.684 118.393 -1.232 -0.285 -1.852 H18 A1LX5 36 
# 
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 
A1LX5 C16 C15 DOUB Y N 1  
A1LX5 C16 C17 SING Y N 2  
A1LX5 C15 C14 SING Y N 3  
A1LX5 C01 N02 SING N N 4  
A1LX5 C17 C18 DOUB Y N 5  
A1LX5 C14 C13 DOUB Y N 6  
A1LX5 N02 C03 SING N N 7  
A1LX5 N02 C07 SING N N 8  
A1LX5 C18 C13 SING Y N 9  
A1LX5 C13 C04 SING N N 10 
A1LX5 C03 C04 SING N N 11 
A1LX5 C07 C06 SING N N 12 
A1LX5 C04 C05 SING N N 13 
A1LX5 C06 C05 DOUB Y N 14 
A1LX5 C06 C08 SING Y N 15 
A1LX5 C05 C11 SING Y N 16 
A1LX5 N12 C08 SING N N 17 
A1LX5 C08 C09 DOUB Y N 18 
A1LX5 C11 C10 DOUB Y N 19 
A1LX5 C09 C10 SING Y N 20 
A1LX5 C10 H1  SING N N 21 
A1LX5 N12 H2  SING N N 22 
A1LX5 N12 H3  SING N N 23 
A1LX5 C15 H4  SING N N 24 
A1LX5 C17 H5  SING N N 25 
A1LX5 C01 H6  SING N N 26 
A1LX5 C01 H7  SING N N 27 
A1LX5 C01 H8  SING N N 28 
A1LX5 C03 H9  SING N N 29 
A1LX5 C03 H10 SING N N 30 
A1LX5 C04 H11 SING N N 31 
A1LX5 C07 H12 SING N N 32 
A1LX5 C07 H13 SING N N 33 
A1LX5 C09 H14 SING N N 34 
A1LX5 C11 H15 SING N N 35 
A1LX5 C14 H16 SING N N 36 
A1LX5 C16 H17 SING N N 37 
A1LX5 C18 H18 SING N N 38 
# 
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 
A1LX5 InChI            InChI                1.06  "InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/t14-/m0/s1" 
A1LX5 InChIKey         InChI                1.06  XXPANQJNYNUNES-AWEZNQCLSA-N                                                                                   
A1LX5 SMILES_CANONICAL CACTVS               3.385 "CN1C[C@@H](c2ccccc2)c3cccc(N)c3C1"                                                                           
A1LX5 SMILES           CACTVS               3.385 "CN1C[CH](c2ccccc2)c3cccc(N)c3C1"                                                                             
A1LX5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1Cc2c(cccc2N)[C@@H](C1)c3ccccc3"                                                                           
A1LX5 SMILES           "OpenEye OEToolkits" 2.0.7 "CN1Cc2c(cccc2N)C(C1)c3ccccc3"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1LX5 
_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        "(4~{S})-2-methyl-4-phenyl-3,4-dihydro-1~{H}-isoquinolin-8-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LX5 "Create component" 2024-02-09 PDBJ 
A1LX5 "Initial release"  2024-05-29 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1LX5 
_pdbx_chem_comp_synonyms.name         Nomifensine 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
