data_A1L3Q
# 
_chem_comp.id                                    A1L3Q 
_chem_comp.name                                  CpY 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H25 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(2~{R})-2-(diethylamino)-2-(2-ethyl-3-methyl-1-benzofuran-7-yl)ethanol" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-16 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        275.386 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L3Q 
_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        9J5V 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L3Q C10 C1  C 0 1 N N N N N N 123.203 108.435 99.787  3.641  0.062  -0.409 C10 A1L3Q 1  
A1L3Q C11 C2  C 0 1 N N N N N N 123.333 107.425 100.900 4.978  -0.101 0.316  C11 A1L3Q 2  
A1L3Q C12 C3  C 0 1 Y N N N N N 122.222 109.771 96.734  1.156  -1.412 0.095  C12 A1L3Q 3  
A1L3Q O2  O1  O 0 1 N N N N N N 124.272 112.093 99.675  2.224  0.145  -2.347 O2  A1L3Q 4  
A1L3Q C13 C4  C 0 1 Y N N N N N 121.534 109.216 95.652  0.375  -2.549 0.238  C13 A1L3Q 5  
A1L3Q C14 C5  C 0 1 Y N N N N N 120.193 108.921 95.739  -0.989 -2.464 0.186  C14 A1L3Q 6  
A1L3Q O1  O2  O 0 1 Y N N N N N 119.410 109.927 99.079  -1.653 0.969  -0.333 O1  A1L3Q 7  
A1L3Q C2  C6  C 0 1 N N N N N N 117.085 109.582 99.701  -4.131 1.456  -0.473 C2  A1L3Q 8  
A1L3Q C1  C7  C 0 1 N N N N N N 117.576 109.412 101.117 -4.577 1.962  0.900  C1  A1L3Q 9  
A1L3Q C3  C8  C 0 1 Y N N N N N 118.170 109.487 98.694  -2.932 0.557  -0.311 C3  A1L3Q 10 
A1L3Q C4  C9  C 0 1 Y N N N N N 120.251 109.744 98.000  -0.810 -0.070 -0.163 C4  A1L3Q 11 
A1L3Q C5  C10 C 0 1 Y N N N N N 121.599 110.047 97.940  0.574  -0.178 -0.102 C5  A1L3Q 12 
A1L3Q C6  C11 C 0 1 N N R N N N 122.376 110.665 99.108  1.435  1.049  -0.249 C6  A1L3Q 13 
A1L3Q C7  C12 C 0 1 N N N N N N 123.630 111.385 98.626  1.689  1.319  -1.734 C7  A1L3Q 14 
A1L3Q N1  N1  N 0 1 N N N N N N 122.592 109.700 100.212 2.717  0.833  0.435  N1  A1L3Q 15 
A1L3Q C8  C13 C 0 1 N N N N N N 121.404 109.469 101.044 2.517  0.175  1.733  C8  A1L3Q 16 
A1L3Q C9  C14 C 0 1 N N N N N N 120.890 110.717 101.716 1.606  1.039  2.608  C9  A1L3Q 17 
A1L3Q C15 C15 C 0 1 Y N N N N N 119.536 109.191 96.944  -1.596 -1.224 -0.012 C15 A1L3Q 18 
A1L3Q C16 C16 C 0 1 Y N N N N N 118.187 109.030 97.414  -2.987 -0.768 -0.120 C16 A1L3Q 19 
A1L3Q C17 C17 C 0 1 N N N N N N 117.064 108.465 96.603  -4.228 -1.619 -0.031 C17 A1L3Q 20 
A1L3Q H1  H1  H 0 1 N N N N N N 122.581 107.998 98.991  3.799  0.590  -1.349 H1  A1L3Q 21 
A1L3Q H2  H2  H 0 1 N N N N N N 124.207 108.649 99.392  3.214  -0.920 -0.611 H2  A1L3Q 22 
A1L3Q H3  H3  H 0 1 N N N N N N 123.797 106.507 100.510 5.663  -0.673 -0.310 H3  A1L3Q 23 
A1L3Q H4  H4  H 0 1 N N N N N N 123.961 107.841 101.701 5.404  0.881  0.518  H4  A1L3Q 24 
A1L3Q H5  H5  H 0 1 N N N N N N 122.336 107.191 101.301 4.819  -0.629 1.257  H5  A1L3Q 25 
A1L3Q H6  H6  H 0 1 N N N N N N 123.274 109.992 96.627  2.232  -1.494 0.142  H6  A1L3Q 26 
A1L3Q H7  H7  H 0 1 N N N N N N 125.046 112.527 99.337  2.410  0.244  -3.291 H7  A1L3Q 27 
A1L3Q H8  H8  H 0 1 N N N N N N 122.063 109.015 94.732  0.847  -3.509 0.391  H8  A1L3Q 28 
A1L3Q H9  H9  H 0 1 N N N N N N 119.663 108.493 94.901  -1.593 -3.352 0.297  H9  A1L3Q 29 
A1L3Q H10 H10 H 0 1 N N N N N N 116.610 110.570 99.611  -4.944 0.897  -0.936 H10 A1L3Q 30 
A1L3Q H11 H11 H 0 1 N N N N N N 116.343 108.798 99.491  -3.867 2.304  -1.104 H11 A1L3Q 31 
A1L3Q H12 H12 H 0 1 N N N N N N 116.727 109.493 101.812 -3.764 2.520  1.364  H12 A1L3Q 32 
A1L3Q H13 H13 H 0 1 N N N N N N 118.046 108.424 101.226 -5.444 2.612  0.784  H13 A1L3Q 33 
A1L3Q H14 H14 H 0 1 N N N N N N 118.313 110.196 101.346 -4.841 1.113  1.532  H14 A1L3Q 34 
A1L3Q H15 H15 H 0 1 N N N N N N 121.721 111.450 99.514  0.927  1.905  0.194  H15 A1L3Q 35 
A1L3Q H16 H16 H 0 1 N N N N N N 124.331 110.642 98.217  2.399  2.140  -1.838 H16 A1L3Q 36 
A1L3Q H17 H17 H 0 1 N N N N N N 123.349 112.097 97.836  0.750  1.587  -2.219 H17 A1L3Q 37 
A1L3Q H19 H19 H 0 1 N N N N N N 120.605 109.063 100.406 2.054  -0.800 1.579  H19 A1L3Q 38 
A1L3Q H20 H20 H 0 1 N N N N N N 121.661 108.735 101.822 3.480  0.045  2.227  H20 A1L3Q 39 
A1L3Q H21 H21 H 0 1 N N N N N N 120.004 110.471 102.319 0.614  1.090  2.160  H21 A1L3Q 40 
A1L3Q H22 H22 H 0 1 N N N N N N 121.673 111.132 102.367 1.534  0.599  3.602  H22 A1L3Q 41 
A1L3Q H23 H23 H 0 1 N N N N N N 120.618 111.459 100.951 2.023  2.043  2.684  H23 A1L3Q 42 
A1L3Q H24 H24 H 0 1 N N N N N N 117.020 107.375 96.746  -4.557 -1.676 1.006  H24 A1L3Q 43 
A1L3Q H25 H25 H 0 1 N N N N N N 116.115 108.916 96.928  -5.016 -1.176 -0.639 H25 A1L3Q 44 
A1L3Q H26 H26 H 0 1 N N N N N N 117.231 108.689 95.539  -4.007 -2.622 -0.398 H26 A1L3Q 45 
# 
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 
A1L3Q C13 C14 DOUB Y N 1  
A1L3Q C13 C12 SING Y N 2  
A1L3Q C14 C15 SING Y N 3  
A1L3Q C17 C16 SING N N 4  
A1L3Q C12 C5  DOUB Y N 5  
A1L3Q C15 C16 SING Y N 6  
A1L3Q C15 C4  DOUB Y N 7  
A1L3Q C16 C3  DOUB Y N 8  
A1L3Q C5  C4  SING Y N 9  
A1L3Q C5  C6  SING N N 10 
A1L3Q C4  O1  SING Y N 11 
A1L3Q C7  C6  SING N N 12 
A1L3Q C7  O2  SING N N 13 
A1L3Q C3  O1  SING Y N 14 
A1L3Q C3  C2  SING N N 15 
A1L3Q C6  N1  SING N N 16 
A1L3Q C2  C1  SING N N 17 
A1L3Q C10 N1  SING N N 18 
A1L3Q C10 C11 SING N N 19 
A1L3Q N1  C8  SING N N 20 
A1L3Q C8  C9  SING N N 21 
A1L3Q C10 H1  SING N N 22 
A1L3Q C10 H2  SING N N 23 
A1L3Q C11 H3  SING N N 24 
A1L3Q C11 H4  SING N N 25 
A1L3Q C11 H5  SING N N 26 
A1L3Q C12 H6  SING N N 27 
A1L3Q O2  H7  SING N N 28 
A1L3Q C13 H8  SING N N 29 
A1L3Q C14 H9  SING N N 30 
A1L3Q C2  H10 SING N N 31 
A1L3Q C2  H11 SING N N 32 
A1L3Q C1  H12 SING N N 33 
A1L3Q C1  H13 SING N N 34 
A1L3Q C1  H14 SING N N 35 
A1L3Q C6  H15 SING N N 36 
A1L3Q C7  H16 SING N N 37 
A1L3Q C7  H17 SING N N 38 
A1L3Q C8  H19 SING N N 39 
A1L3Q C8  H20 SING N N 40 
A1L3Q C9  H21 SING N N 41 
A1L3Q C9  H22 SING N N 42 
A1L3Q C9  H23 SING N N 43 
A1L3Q C17 H24 SING N N 44 
A1L3Q C17 H25 SING N N 45 
A1L3Q C17 H26 SING N N 46 
# 
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 
A1L3Q InChI            InChI                1.06  "InChI=1S/C17H25NO2/c1-5-16-12(4)13-9-8-10-14(17(13)20-16)15(11-19)18(6-2)7-3/h8-10,15,19H,5-7,11H2,1-4H3/t15-/m0/s1" 
A1L3Q InChIKey         InChI                1.06  FXNNNICQCLNEPG-HNNXBMFYSA-N                                                                                           
A1L3Q SMILES_CANONICAL CACTVS               3.385 "CCN(CC)[C@@H](CO)c1cccc2c(C)c(CC)oc12"                                                                               
A1L3Q SMILES           CACTVS               3.385 "CCN(CC)[CH](CO)c1cccc2c(C)c(CC)oc12"                                                                                 
A1L3Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(c2cccc(c2o1)[C@H](CO)N(CC)CC)C"                                                                                
A1L3Q SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1c(c2cccc(c2o1)C(CO)N(CC)CC)C"                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1L3Q 
_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        "(2~{R})-2-(diethylamino)-2-(2-ethyl-3-methyl-1-benzofuran-7-yl)ethanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L3Q "Create component" 2024-08-16 PDBJ 
A1L3Q "Initial release"  2024-11-27 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1L3Q 
_pdbx_chem_comp_synonyms.name         "(2~{R})-2-(diethylamino)-2-(2-ethyl-3-methyl-1-benzofuran-7-yl)ethanol" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
