data_A1LXY
# 
_chem_comp.id                                    A1LXY 
_chem_comp.name                                  "~{N},~{N}-diethyl-4-(5-oxidanylspiro[chromene-2,4'-piperidine]-4-yl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H28 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-06 
_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                        392.491 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LXY 
_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        8Y45 
_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 
A1LXY C10 C1  C 0 1 N N N N N N 112.918 117.002 136.846 -1.739 1.132  -0.368 C10 A1LXY 1  
A1LXY C11 C2  C 0 1 N N N N N N 112.615 116.371 135.499 -3.243 1.220  -0.325 C11 A1LXY 2  
A1LXY C13 C3  C 0 1 Y N N N N N 110.695 115.383 136.459 -3.343 -1.161 -0.308 C13 A1LXY 3  
A1LXY C14 C4  C 0 1 Y N N N N N 110.672 116.289 137.507 -1.977 -1.255 -0.012 C14 A1LXY 4  
A1LXY C15 C5  C 0 1 Y N N N N N 109.423 116.481 138.225 -1.446 -2.454 0.459  C15 A1LXY 5  
A1LXY C01 C6  C 0 1 N N N N N N 110.520 120.178 146.463 4.673  2.055  1.973  C01 A1LXY 6  
A1LXY C02 C7  C 0 1 N N N N N N 111.798 119.582 145.821 4.696  1.885  0.452  C02 A1LXY 7  
A1LXY C04 C8  C 0 1 N N N N N N 112.522 119.187 143.365 4.589  -0.445 -0.251 C04 A1LXY 8  
A1LXY C05 C9  C 0 1 Y N N N N N 112.381 118.581 141.949 3.115  -0.345 -0.238 C05 A1LXY 9  
A1LXY C06 C10 C 0 1 Y N N N N N 112.284 117.203 141.673 2.364  -0.963 -1.241 C06 A1LXY 10 
A1LXY C07 C11 C 0 1 Y N N N N N 112.148 116.724 140.342 0.991  -0.870 -1.228 C07 A1LXY 11 
A1LXY C08 C12 C 0 1 Y N N N N N 112.114 117.575 139.222 0.349  -0.159 -0.213 C08 A1LXY 12 
A1LXY C09 C13 C 0 1 N N N N N N 111.927 117.008 137.842 -1.129 -0.054 -0.204 C09 A1LXY 13 
A1LXY C17 C14 C 0 1 Y N N N N N 108.244 115.788 137.899 -2.283 -3.546 0.643  C17 A1LXY 14 
A1LXY C18 C15 C 0 1 Y N N N N N 108.286 114.872 136.832 -3.632 -3.443 0.359  C18 A1LXY 15 
A1LXY C19 C16 C 0 1 Y N N N N N 109.483 114.656 136.109 -4.165 -2.256 -0.115 C19 A1LXY 16 
A1LXY C20 C17 C 0 1 N N N N N N 111.719 116.669 134.301 -3.693 1.475  1.117  C20 A1LXY 17 
A1LXY C21 C18 C 0 1 N N N N N N 112.109 115.875 133.052 -5.215 1.637  1.150  C21 A1LXY 18 
A1LXY C23 C19 C 0 1 N N N N N N 114.077 117.149 133.499 -5.227 2.520  -1.107 C23 A1LXY 19 
A1LXY C24 C20 C 0 1 N N N N N N 114.056 116.584 134.894 -3.706 2.385  -1.206 C24 A1LXY 20 
A1LXY C25 C21 C 0 1 Y N N N N N 112.186 118.939 139.512 1.098  0.459  0.789  C25 A1LXY 21 
A1LXY C26 C22 C 0 1 Y N N N N N 112.326 119.431 140.841 2.471  0.362  0.780  C26 A1LXY 22 
A1LXY C28 C23 C 0 1 N N N N N N 110.427 118.050 144.350 6.798  0.492  0.170  C28 A1LXY 23 
A1LXY C29 C24 C 0 1 N N N N N N 110.386 116.873 145.353 7.401  0.962  -1.155 C29 A1LXY 24 
A1LXY N03 N1  N 0 1 N N N N N N 111.598 118.946 144.487 5.339  0.613  0.113  N03 A1LXY 25 
A1LXY N22 N2  N 0 1 N N N N N N 113.404 116.285 132.545 -5.608 2.761  0.291  N22 A1LXY 26 
A1LXY O12 O1  O 0 1 N N N N N N 111.860 115.213 135.796 -3.832 0.008  -0.796 O12 A1LXY 27 
A1LXY O16 O2  O 0 1 N N N N N N 109.390 117.375 139.258 -0.120 -2.553 0.736  O16 A1LXY 28 
A1LXY O27 O3  O 0 1 N N N N N N 113.472 119.953 143.572 5.125  -1.482 -0.590 O27 A1LXY 29 
A1LXY H1  H1  H 0 1 N N N N N N 113.886 117.442 137.037 -1.151 2.022  -0.536 H1  A1LXY 30 
A1LXY H2  H2  H 0 1 N N N N N N 110.771 120.621 147.438 3.968  2.843  2.239  H2  A1LXY 31 
A1LXY H3  H3  H 0 1 N N N N N N 110.107 120.955 145.803 4.364  1.119  2.438  H3  A1LXY 32 
A1LXY H4  H4  H 0 1 N N N N N N 109.775 119.381 146.603 5.669  2.324  2.324  H4  A1LXY 33 
A1LXY H5  H5  H 0 1 N N N N N N 112.199 118.820 146.505 3.675  1.889  0.071  H5  A1LXY 34 
A1LXY H6  H6  H 0 1 N N N N N N 112.531 120.394 145.705 5.255  2.706  0.003  H6  A1LXY 35 
A1LXY H7  H7  H 0 1 N N N N N N 112.314 116.496 142.489 2.861  -1.513 -2.027 H7  A1LXY 36 
A1LXY H8  H8  H 0 1 N N N N N N 112.067 115.659 140.183 0.410  -1.347 -2.003 H8  A1LXY 37 
A1LXY H9  H9  H 0 1 N N N N N N 107.331 115.954 138.452 -1.879 -4.478 1.008  H9  A1LXY 38 
A1LXY H10 H10 H 0 1 N N N N N N 107.394 114.327 136.561 -4.277 -4.297 0.509  H10 A1LXY 39 
A1LXY H11 H11 H 0 1 N N N N N N 109.498 113.948 135.293 -5.220 -2.186 -0.333 H11 A1LXY 40 
A1LXY H12 H12 H 0 1 N N N N N N 111.788 117.742 134.070 -3.403 0.632  1.744  H12 A1LXY 41 
A1LXY H13 H13 H 0 1 N N N N N N 110.682 116.417 134.567 -3.222 2.385  1.489  H13 A1LXY 42 
A1LXY H14 H14 H 0 1 N N N N N N 111.351 116.040 132.272 -5.685 0.722  0.788  H14 A1LXY 43 
A1LXY H15 H15 H 0 1 N N N N N N 112.147 114.805 133.306 -5.537 1.831  2.172  H15 A1LXY 44 
A1LXY H16 H16 H 0 1 N N N N N N 115.123 117.276 133.184 -5.558 3.356  -1.722 H16 A1LXY 45 
A1LXY H17 H17 H 0 1 N N N N N N 113.575 118.128 133.506 -5.697 1.602  -1.458 H17 A1LXY 46 
A1LXY H18 H18 H 0 1 N N N N N N 114.567 115.610 134.877 -3.235 3.307  -0.867 H18 A1LXY 47 
A1LXY H19 H19 H 0 1 N N N N N N 114.605 117.275 135.551 -3.425 2.192  -2.241 H19 A1LXY 48 
A1LXY H20 H20 H 0 1 N N N N N N 112.134 119.647 138.698 0.601  1.009  1.574  H20 A1LXY 49 
A1LXY H21 H21 H 0 1 N N N N N N 112.392 120.497 140.998 3.051  0.840  1.556  H21 A1LXY 50 
A1LXY H22 H22 H 0 1 N N N N N N 109.518 118.652 144.493 7.070  -0.549 0.344  H22 A1LXY 51 
A1LXY H23 H23 H 0 1 N N N N N N 110.434 117.632 143.333 7.182  1.108  0.983  H23 A1LXY 52 
A1LXY H24 H24 H 0 1 N N N N N N 109.485 116.268 145.173 7.017  0.346  -1.968 H24 A1LXY 53 
A1LXY H25 H25 H 0 1 N N N N N N 111.280 116.247 145.220 7.129  2.003  -1.329 H25 A1LXY 54 
A1LXY H26 H26 H 0 1 N N N N N N 110.364 117.267 146.380 8.486  0.872  -1.113 H26 A1LXY 55 
A1LXY H27 H27 H 0 1 N N N N N N 113.966 115.473 132.384 -6.597 2.947  0.369  H27 A1LXY 56 
A1LXY H29 H29 H 0 1 N N N N N N 108.517 117.396 139.631 0.119  -2.262 1.627  H29 A1LXY 57 
# 
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 
A1LXY N22 C21 SING N N 1  
A1LXY N22 C23 SING N N 2  
A1LXY C21 C20 SING N N 3  
A1LXY C23 C24 SING N N 4  
A1LXY C20 C11 SING N N 5  
A1LXY C24 C11 SING N N 6  
A1LXY C11 O12 SING N N 7  
A1LXY C11 C10 SING N N 8  
A1LXY O12 C13 SING N N 9  
A1LXY C19 C13 DOUB Y N 10 
A1LXY C19 C18 SING Y N 11 
A1LXY C13 C14 SING Y N 12 
A1LXY C18 C17 DOUB Y N 13 
A1LXY C10 C09 DOUB N N 14 
A1LXY C14 C09 SING N N 15 
A1LXY C14 C15 DOUB Y N 16 
A1LXY C09 C08 SING N N 17 
A1LXY C17 C15 SING Y N 18 
A1LXY C15 O16 SING N N 19 
A1LXY C08 C25 DOUB Y N 20 
A1LXY C08 C07 SING Y N 21 
A1LXY C25 C26 SING Y N 22 
A1LXY C07 C06 DOUB Y N 23 
A1LXY C26 C05 DOUB Y N 24 
A1LXY C06 C05 SING Y N 25 
A1LXY C05 C04 SING N N 26 
A1LXY C04 O27 DOUB N N 27 
A1LXY C04 N03 SING N N 28 
A1LXY C28 N03 SING N N 29 
A1LXY C28 C29 SING N N 30 
A1LXY N03 C02 SING N N 31 
A1LXY C02 C01 SING N N 32 
A1LXY C10 H1  SING N N 33 
A1LXY C01 H2  SING N N 34 
A1LXY C01 H3  SING N N 35 
A1LXY C01 H4  SING N N 36 
A1LXY C02 H5  SING N N 37 
A1LXY C02 H6  SING N N 38 
A1LXY C06 H7  SING N N 39 
A1LXY C07 H8  SING N N 40 
A1LXY C17 H9  SING N N 41 
A1LXY C18 H10 SING N N 42 
A1LXY C19 H11 SING N N 43 
A1LXY C20 H12 SING N N 44 
A1LXY C20 H13 SING N N 45 
A1LXY C21 H14 SING N N 46 
A1LXY C21 H15 SING N N 47 
A1LXY C23 H16 SING N N 48 
A1LXY C23 H17 SING N N 49 
A1LXY C24 H18 SING N N 50 
A1LXY C24 H19 SING N N 51 
A1LXY C25 H20 SING N N 52 
A1LXY C26 H21 SING N N 53 
A1LXY C28 H22 SING N N 54 
A1LXY C28 H23 SING N N 55 
A1LXY C29 H24 SING N N 56 
A1LXY C29 H25 SING N N 57 
A1LXY C29 H26 SING N N 58 
A1LXY N22 H27 SING N N 59 
A1LXY O16 H29 SING N N 60 
# 
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 
A1LXY InChI            InChI                1.06  "InChI=1S/C24H28N2O3/c1-3-26(4-2)23(28)18-10-8-17(9-11-18)19-16-24(12-14-25-15-13-24)29-21-7-5-6-20(27)22(19)21/h5-11,16,25,27H,3-4,12-15H2,1-2H3" 
A1LXY InChIKey         InChI                1.06  OPIKUXLJQFYMSC-UHFFFAOYSA-N                                                                                                                        
A1LXY SMILES_CANONICAL CACTVS               3.385 "CCN(CC)C(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4cccc(O)c24"                                                                                                
A1LXY SMILES           CACTVS               3.385 "CCN(CC)C(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4cccc(O)c24"                                                                                                
A1LXY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN(CC)C(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4c2c(ccc4)O"                                                                                                
A1LXY SMILES           "OpenEye OEToolkits" 2.0.7 "CCN(CC)C(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4c2c(ccc4)O"                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1LXY 
_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        "~{N},~{N}-diethyl-4-(5-oxidanylspiro[chromene-2,4'-piperidine]-4-yl)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LXY "Create component"   2024-02-06 PDBJ 
A1LXY "Modify coordinates" 2024-06-19 PDBJ 
A1LXY "Initial release"    2024-11-27 RCSB 
# 
