data_A1LYK
# 
_chem_comp.id                                    A1LYK 
_chem_comp.name                                  "2-[2-(dimethylamino)ethoxy]xanthen-9-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-21 
_chem_comp.pdbx_modified_date                    2024-09-06 
_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                        283.322 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LYK 
_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        8YAM 
_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 
A1LYK C10  C1  C 0 1 Y N N N N N 50.438 -14.780 -5.766  -1.178 1.117  0.267  C10  A1LYK 1  
A1LYK C13  C2  C 0 1 Y N N N N N 52.347 -16.027 -4.149  1.469  0.258  0.451  C13  A1LYK 2  
A1LYK C15  C3  C 0 1 N N N N N N 54.568 -16.048 -3.254  3.766  0.871  0.509  C15  A1LYK 3  
A1LYK C20  C4  C 0 1 Y N N N N N 51.018 -15.980 -3.728  1.170  1.612  0.337  C20  A1LYK 4  
A1LYK C21  C5  C 0 1 Y N N N N N 50.061 -15.360 -4.526  -0.137 2.040  0.246  C21  A1LYK 5  
A1LYK C02  C6  C 0 1 N N N N N N 52.116 -14.225 -7.457  -1.990 -1.219 0.398  C02  A1LYK 6  
A1LYK C03  C7  C 0 1 Y N N N N N 51.122 -13.589 -8.296  -3.311 -0.689 -0.005 C03  A1LYK 7  
A1LYK C04  C8  C 0 1 Y N N N N N 51.516 -13.019 -9.540  -4.374 -1.544 -0.287 C04  A1LYK 8  
A1LYK C05  C9  C 0 1 Y N N N N N 50.561 -12.409 -10.354 -5.590 -1.017 -0.665 C05  A1LYK 9  
A1LYK C06  C10 C 0 1 Y N N N N N 49.220 -12.355 -9.960  -5.751 0.357  -0.765 C06  A1LYK 10 
A1LYK C07  C11 C 0 1 Y N N N N N 48.845 -12.924 -8.743  -4.707 1.212  -0.487 C07  A1LYK 11 
A1LYK C08  C12 C 0 1 Y N N N N N 49.821 -13.539 -7.904  -3.470 0.704  -0.104 C08  A1LYK 12 
A1LYK C11  C13 C 0 1 Y N N N N N 51.731 -14.817 -6.182  -0.875 -0.249 0.381  C11  A1LYK 13 
A1LYK C12  C14 C 0 1 Y N N N N N 52.712 -15.447 -5.369  0.449  -0.675 0.475  C12  A1LYK 14 
A1LYK C16  C15 C 0 1 N N N N N N 55.668 -17.006 -2.762  5.149  0.228  0.622  C16  A1LYK 15 
A1LYK C18  C16 C 0 1 N N N N N N 54.644 -17.626 -0.647  5.498  0.223  -1.774 C18  A1LYK 16 
A1LYK C19  C17 C 0 1 N N N N N N 56.315 -18.986 -1.596  6.610  -1.420 -0.385 C19  A1LYK 17 
A1LYK N17  N1  N 0 1 N N N N N N 55.204 -18.100 -1.902  5.402  -0.603 -0.562 N17  A1LYK 18 
A1LYK O01  O1  O 0 1 N N N N N N 53.246 -14.264 -7.826  -1.832 -2.381 0.723  O01  A1LYK 19 
A1LYK O09  O2  O 0 1 N N N N N N 49.377 -14.134 -6.596  -2.455 1.542  0.184  O09  A1LYK 20 
A1LYK O14  O3  O 0 1 N N N N N N 53.302 -16.660 -3.327  2.763  -0.147 0.541  O14  A1LYK 21 
A1LYK H151 H1  H 0 0 N N N N N N 54.841 -15.685 -4.256  3.614  1.557  1.343  H151 A1LYK 22 
A1LYK H152 H2  H 0 0 N N N N N N 54.507 -15.197 -2.560  3.696  1.420  -0.430 H152 A1LYK 23 
A1LYK H201 H3  H 0 0 N N N N N N 50.732 -16.423 -2.786  1.971  2.336  0.316  H201 A1LYK 24 
A1LYK H211 H4  H 0 0 N N N N N N 49.032 -15.320 -4.202  -0.353 3.094  0.158  H211 A1LYK 25 
A1LYK H041 H5  H 0 0 N N N N N N 52.549 -13.059 -9.852  -4.246 -2.614 -0.209 H041 A1LYK 26 
A1LYK H051 H6  H 0 0 N N N N N N 50.860 -11.975 -11.297 -6.418 -1.675 -0.885 H051 A1LYK 27 
A1LYK H061 H7  H 0 0 N N N N N N 48.484 -11.879 -10.590 -6.707 0.761  -1.064 H061 A1LYK 28 
A1LYK H071 H8  H 0 0 N N N N N N 47.810 -12.899 -8.434  -4.848 2.280  -0.570 H071 A1LYK 29 
A1LYK H121 H9  H 0 0 N N N N N N 53.742 -15.478 -5.694  0.677  -1.727 0.563  H121 A1LYK 30 
A1LYK H161 H10 H 0 0 N N N N N N 56.153 -17.449 -3.644  5.908  1.008  0.687  H161 A1LYK 31 
A1LYK H162 H11 H 0 0 N N N N N N 56.404 -16.417 -2.196  5.189  -0.393 1.517  H162 A1LYK 32 
A1LYK H181 H12 H 0 0 N N N N N N 54.314 -18.485 -0.045  5.615  -0.422 -2.645 H181 A1LYK 33 
A1LYK H183 H13 H 0 0 N N N N N N 55.410 -17.063 -0.093  4.591  0.817  -1.881 H183 A1LYK 34 
A1LYK H182 H14 H 0 0 N N N N N N 53.785 -16.971 -0.853  6.359  0.886  -1.694 H182 A1LYK 35 
A1LYK H193 H15 H 0 0 N N N N N N 55.964 -19.805 -0.951  7.469  -0.768 -0.226 H193 A1LYK 36 
A1LYK H191 H16 H 0 0 N N N N N N 56.720 -19.402 -2.530  6.483  -2.072 0.479  H191 A1LYK 37 
A1LYK H192 H17 H 0 0 N N N N N N 57.102 -18.421 -1.075  6.773  -2.025 -1.276 H192 A1LYK 38 
# 
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 
A1LYK C02 O01  DOUB N N 1  
A1LYK C03 C02  SING N N 2  
A1LYK C04 C03  DOUB Y N 3  
A1LYK C05 C04  SING Y N 4  
A1LYK C06 C05  DOUB Y N 5  
A1LYK C07 C06  SING Y N 6  
A1LYK C08 C07  DOUB Y N 7  
A1LYK O09 C08  SING N N 8  
A1LYK C10 O09  SING N N 9  
A1LYK C11 C10  DOUB Y N 10 
A1LYK C12 C11  SING Y N 11 
A1LYK C13 C12  DOUB Y N 12 
A1LYK C15 O14  SING N N 13 
A1LYK C16 C15  SING N N 14 
A1LYK N17 C16  SING N N 15 
A1LYK C18 N17  SING N N 16 
A1LYK C19 N17  SING N N 17 
A1LYK O14 C13  SING N N 18 
A1LYK C20 C13  SING Y N 19 
A1LYK C21 C20  DOUB Y N 20 
A1LYK C02 C11  SING N N 21 
A1LYK C03 C08  SING Y N 22 
A1LYK C10 C21  SING Y N 23 
A1LYK C15 H151 SING N N 24 
A1LYK C15 H152 SING N N 25 
A1LYK C20 H201 SING N N 26 
A1LYK C21 H211 SING N N 27 
A1LYK C04 H041 SING N N 28 
A1LYK C05 H051 SING N N 29 
A1LYK C06 H061 SING N N 30 
A1LYK C07 H071 SING N N 31 
A1LYK C12 H121 SING N N 32 
A1LYK C16 H161 SING N N 33 
A1LYK C16 H162 SING N N 34 
A1LYK C18 H181 SING N N 35 
A1LYK C18 H183 SING N N 36 
A1LYK C18 H182 SING N N 37 
A1LYK C19 H193 SING N N 38 
A1LYK C19 H191 SING N N 39 
A1LYK C19 H192 SING N N 40 
# 
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 
A1LYK InChI            InChI                1.06  "InChI=1S/C17H17NO3/c1-18(2)9-10-20-12-7-8-16-14(11-12)17(19)13-5-3-4-6-15(13)21-16/h3-8,11H,9-10H2,1-2H3" 
A1LYK InChIKey         InChI                1.06  ZMRHVXPPMFZZHV-UHFFFAOYSA-N                                                                                
A1LYK SMILES_CANONICAL CACTVS               3.385 "CN(C)CCOc1ccc2Oc3ccccc3C(=O)c2c1"                                                                         
A1LYK SMILES           CACTVS               3.385 "CN(C)CCOc1ccc2Oc3ccccc3C(=O)c2c1"                                                                         
A1LYK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)CCOc1ccc2c(c1)C(=O)c3ccccc3O2"                                                                       
A1LYK SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)CCOc1ccc2c(c1)C(=O)c3ccccc3O2"                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1LYK 
_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-[2-(dimethylamino)ethoxy]xanthen-9-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LYK "Create component" 2024-02-21 PDBJ 
A1LYK "Initial release"  2024-09-11 RCSB 
# 
