data_AJ9
# 
_chem_comp.id                                    AJ9 
_chem_comp.name                                  "3,4-dimethyl-7-[[1-(phenylmethyl)piperidin-4-yl]methoxy]chromen-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H27 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "7-[(1-benzylpiperidin-3-yl)methoxy]-3,4-dimethyl-2H-chromen-2-one" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-11-29 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        377.476 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AJ9 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7QB4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
AJ9 C17 C1  C 0 1 Y N N 36.897 24.052 7.108  -2.352 1.392  0.522  C17 AJ9 1  
AJ9 C20 C2  C 0 1 Y N N 34.654 22.537 6.609  -4.081 -0.562 -0.444 C20 AJ9 2  
AJ9 C21 C3  C 0 1 Y N N 35.649 22.643 5.613  -2.755 -0.551 -0.851 C21 AJ9 3  
AJ9 C23 C4  C 0 1 N N N 32.621 22.108 8.525  -6.744 -0.575 0.381  C23 AJ9 4  
AJ9 C24 C5  C 0 1 N N N 31.404 21.897 9.354  -8.194 -0.636 0.788  C24 AJ9 5  
AJ9 C25 C6  C 0 1 N N N 32.615 21.474 7.178  -6.223 -1.521 -0.525 C25 AJ9 6  
AJ9 C28 C7  C 0 1 N N N 33.449 23.896 9.966  -6.466 1.415  1.858  C28 AJ9 7  
AJ9 C01 C8  C 0 1 Y N N 36.793 23.400 5.830  -1.897 0.426  -0.373 C01 AJ9 8  
AJ9 C18 C9  C 0 1 Y N N 35.895 23.926 8.071  -3.651 1.390  0.940  C18 AJ9 9  
AJ9 C19 C10 C 0 1 Y N N 34.730 23.168 7.873  -4.533 0.413  0.464  C19 AJ9 10 
AJ9 C22 C11 C 0 1 N N N 33.633 22.978 8.815  -5.935 0.392  0.887  C22 AJ9 11 
AJ9 O02 O1  O 0 1 N N N 37.813 23.554 4.907  -0.602 0.442  -0.780 O02 AJ9 12 
AJ9 O26 O2  O 0 1 N N N 33.596 21.768 6.260  -4.935 -1.503 -0.901 O26 AJ9 13 
AJ9 O27 O3  O 0 1 N N N 31.812 20.672 6.729  -6.959 -2.384 -0.971 O27 AJ9 14 
AJ9 H1  H1  H 0 1 N N N 37.768 24.651 7.327  -1.671 2.146  0.890  H1  AJ9 15 
AJ9 H2  H2  H 0 1 N N N 35.519 22.130 4.672  -2.395 -1.296 -1.545 H2  AJ9 16 
AJ9 H3  H3  H 0 1 N N N 31.525 22.409 10.320 -8.789 -0.035 0.101  H3  AJ9 17 
AJ9 H4  H4  H 0 1 N N N 30.528 22.306 8.829  -8.536 -1.671 0.756  H4  AJ9 18 
AJ9 H5  H5  H 0 1 N N N 31.259 20.820 9.525  -8.304 -0.248 1.800  H5  AJ9 19 
AJ9 H6  H6  H 0 1 N N N 32.571 23.582 10.550 -7.523 1.227  2.042  H6  AJ9 20 
AJ9 H7  H7  H 0 1 N N N 34.344 23.867 10.605 -5.915 1.346  2.796  H7  AJ9 21 
AJ9 H8  H8  H 0 1 N N N 33.296 24.921 9.597  -6.342 2.413  1.437  H8  AJ9 22 
AJ9 H9  H9  H 0 1 N N N 36.022 24.436 9.014  -3.997 2.138  1.637  H9  AJ9 23 
AJ9 C1  C12 C 0 1 N N N ?      ?      ?      0.232  1.475  -0.251 C1  AJ9 24 
AJ9 C2  C13 C 0 1 N N N ?      ?      ?      1.645  1.332  -0.820 C2  AJ9 25 
AJ9 C3  C14 C 0 1 N N N ?      ?      ?      2.506  2.508  -0.352 C3  AJ9 26 
AJ9 C4  C15 C 0 1 N N N ?      ?      ?      3.934  2.328  -0.873 C4  AJ9 27 
AJ9 N1  N1  N 0 1 N N N ?      ?      ?      4.484  1.063  -0.369 N1  AJ9 28 
AJ9 C6  C16 C 0 1 N N N ?      ?      ?      3.701  -0.084 -0.844 C6  AJ9 29 
AJ9 C7  C17 C 0 1 N N N ?      ?      ?      2.267  0.024  -0.321 C7  AJ9 30 
AJ9 C8  C18 C 0 1 N N N ?      ?      ?      5.900  0.922  -0.735 C8  AJ9 31 
AJ9 C9  C19 C 0 1 Y N N ?      ?      ?      6.494  -0.252 -0.001 C9  AJ9 32 
AJ9 C10 C20 C 0 1 Y N N ?      ?      ?      6.460  -1.512 -0.570 C10 AJ9 33 
AJ9 C11 C21 C 0 1 Y N N ?      ?      ?      7.005  -2.589 0.103  C11 AJ9 34 
AJ9 C12 C22 C 0 1 Y N N ?      ?      ?      7.584  -2.407 1.345  C12 AJ9 35 
AJ9 C13 C23 C 0 1 Y N N ?      ?      ?      7.619  -1.148 1.914  C13 AJ9 36 
AJ9 C14 C24 C 0 1 Y N N ?      ?      ?      7.078  -0.069 1.239  C14 AJ9 37 
AJ9 H10 H10 H 0 1 N N N ?      ?      ?      -0.175 2.448  -0.528 H10 AJ9 38 
AJ9 H11 H11 H 0 1 N N N ?      ?      ?      0.267  1.392  0.836  H11 AJ9 39 
AJ9 H12 H12 H 0 1 N N N ?      ?      ?      1.600  1.323  -1.908 H12 AJ9 40 
AJ9 H13 H13 H 0 1 N N N ?      ?      ?      2.092  3.439  -0.740 H13 AJ9 41 
AJ9 H14 H14 H 0 1 N N N ?      ?      ?      2.518  2.540  0.737  H14 AJ9 42 
AJ9 H15 H15 H 0 1 N N N ?      ?      ?      3.923  2.309  -1.963 H15 AJ9 43 
AJ9 H16 H16 H 0 1 N N N ?      ?      ?      4.553  3.156  -0.530 H16 AJ9 44 
AJ9 H17 H17 H 0 1 N N N ?      ?      ?      3.691  -0.091 -1.933 H17 AJ9 45 
AJ9 H18 H18 H 0 1 N N N ?      ?      ?      4.152  -1.007 -0.479 H18 AJ9 46 
AJ9 H19 H19 H 0 1 N N N ?      ?      ?      2.275  0.017  0.769  H19 AJ9 47 
AJ9 H20 H20 H 0 1 N N N ?      ?      ?      1.682  -0.820 -0.687 H20 AJ9 48 
AJ9 H21 H21 H 0 1 N N N ?      ?      ?      5.983  0.759  -1.809 H21 AJ9 49 
AJ9 H22 H22 H 0 1 N N N ?      ?      ?      6.438  1.831  -0.463 H22 AJ9 50 
AJ9 H23 H23 H 0 1 N N N ?      ?      ?      6.008  -1.654 -1.541 H23 AJ9 51 
AJ9 H24 H24 H 0 1 N N N ?      ?      ?      6.978  -3.573 -0.342 H24 AJ9 52 
AJ9 H25 H25 H 0 1 N N N ?      ?      ?      8.009  -3.249 1.871  H25 AJ9 53 
AJ9 H26 H26 H 0 1 N N N ?      ?      ?      8.071  -1.006 2.884  H26 AJ9 54 
AJ9 H27 H27 H 0 1 N N N ?      ?      ?      7.104  0.914  1.683  H27 AJ9 55 
# 
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 
AJ9 O02 C01 SING N N 1  
AJ9 C21 C01 DOUB Y N 2  
AJ9 C21 C20 SING Y N 3  
AJ9 C01 C17 SING Y N 4  
AJ9 O26 C20 SING N N 5  
AJ9 O26 C25 SING N N 6  
AJ9 C20 C19 DOUB Y N 7  
AJ9 O27 C25 DOUB N N 8  
AJ9 C17 C18 DOUB Y N 9  
AJ9 C25 C23 SING N N 10 
AJ9 C19 C18 SING Y N 11 
AJ9 C19 C22 SING N N 12 
AJ9 C23 C22 DOUB N N 13 
AJ9 C23 C24 SING N N 14 
AJ9 C22 C28 SING N N 15 
AJ9 C17 H1  SING N N 16 
AJ9 C21 H2  SING N N 17 
AJ9 C24 H3  SING N N 18 
AJ9 C24 H4  SING N N 19 
AJ9 C24 H5  SING N N 20 
AJ9 C28 H6  SING N N 21 
AJ9 C28 H7  SING N N 22 
AJ9 C28 H8  SING N N 23 
AJ9 C18 H9  SING N N 24 
AJ9 O02 C1  SING N N 25 
AJ9 C1  C2  SING N N 26 
AJ9 C2  C3  SING N N 27 
AJ9 C3  C4  SING N N 28 
AJ9 C4  N1  SING N N 29 
AJ9 N1  C6  SING N N 30 
AJ9 C6  C7  SING N N 31 
AJ9 C7  C2  SING N N 32 
AJ9 N1  C8  SING N N 33 
AJ9 C8  C9  SING N N 34 
AJ9 C9  C10 SING Y N 35 
AJ9 C10 C11 DOUB Y N 36 
AJ9 C11 C12 SING Y N 37 
AJ9 C12 C13 DOUB Y N 38 
AJ9 C13 C14 SING Y N 39 
AJ9 C14 C9  DOUB Y N 40 
AJ9 C1  H10 SING N N 41 
AJ9 C1  H11 SING N N 42 
AJ9 C2  H12 SING N N 43 
AJ9 C3  H13 SING N N 44 
AJ9 C3  H14 SING N N 45 
AJ9 C4  H15 SING N N 46 
AJ9 C4  H16 SING N N 47 
AJ9 C6  H17 SING N N 48 
AJ9 C6  H18 SING N N 49 
AJ9 C7  H19 SING N N 50 
AJ9 C7  H20 SING N N 51 
AJ9 C8  H21 SING N N 52 
AJ9 C8  H22 SING N N 53 
AJ9 C10 H23 SING N N 54 
AJ9 C11 H24 SING N N 55 
AJ9 C12 H25 SING N N 56 
AJ9 C13 H26 SING N N 57 
AJ9 C14 H27 SING N N 58 
# 
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 
AJ9 InChI            InChI                1.06  "InChI=1S/C24H27NO3/c1-17-18(2)24(26)28-23-14-21(8-9-22(17)23)27-16-20-10-12-25(13-11-20)15-19-6-4-3-5-7-19/h3-9,14,20H,10-13,15-16H2,1-2H3" 
AJ9 InChIKey         InChI                1.06  MWFBGTXYOJLQIW-UHFFFAOYSA-N                                                                                                                  
AJ9 SMILES_CANONICAL CACTVS               3.385 "CC1=C(C)c2ccc(OCC3CCN(CC3)Cc4ccccc4)cc2OC1=O"                                                                                               
AJ9 SMILES           CACTVS               3.385 "CC1=C(C)c2ccc(OCC3CCN(CC3)Cc4ccccc4)cc2OC1=O"                                                                                               
AJ9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=C(C(=O)Oc2c1ccc(c2)OCC3CCN(CC3)Cc4ccccc4)C"                                                                                             
AJ9 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=C(C(=O)Oc2c1ccc(c2)OCC3CCN(CC3)Cc4ccccc4)C"                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           AJ9 
_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        "3,4-dimethyl-7-[[1-(phenylmethyl)piperidin-4-yl]methoxy]chromen-2-one" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      AJ9 
_pdbx_chem_comp_synonyms.name         "7-[(1-benzylpiperidin-3-yl)methoxy]-3,4-dimethyl-2H-chromen-2-one" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
AJ9 "Create component"  2021-11-29 PDBE 
AJ9 "Initial release"   2022-04-06 RCSB 
AJ9 "Modify descriptor" 2022-08-22 RCSB 
# 
