data_A1LZ7
# 
_chem_comp.id                                    A1LZ7 
_chem_comp.name                                  "~{N}-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-5-[(3~{S})-4-ethyl-3-methyl-piperazin-1-yl]-2-methyl-benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H35 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-03 
_chem_comp.pdbx_modified_date                    2024-11-29 
_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                        453.618 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LZ7 
_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        8YX3 
_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 
A1LZ7 C32 C1  C 0 1 Y N N N N N 17.841 -11.407 -35.764 3.305  -3.159 -0.587 C32 A1LZ7 1  
A1LZ7 C33 C2  C 0 1 Y N N N N N 17.785 -10.134 -35.200 2.917  -2.176 0.277  C33 A1LZ7 2  
A1LZ7 C12 C3  C 0 1 N N N N N N 21.496 -12.857 -26.579 -6.637 0.435  1.251  C12 A1LZ7 3  
A1LZ7 C16 C4  C 0 1 N N N N N N 20.244 -13.235 -29.350 -5.035 -1.728 0.228  C16 A1LZ7 4  
A1LZ7 C17 C5  C 0 1 N N N N N N 19.886 -11.810 -29.701 -3.796 -0.955 -0.229 C17 A1LZ7 5  
A1LZ7 C02 C6  C 0 1 N N N N N N 19.201 -7.369  -32.109 0.809  1.300  0.519  C02 A1LZ7 6  
A1LZ7 C03 C7  C 0 1 Y N N N N N 19.536 -7.711  -30.734 -0.498 1.630  -0.088 C03 A1LZ7 7  
A1LZ7 C04 C8  C 0 1 Y N N N N N 19.569 -6.704  -29.775 -0.600 2.677  -1.005 C04 A1LZ7 8  
A1LZ7 C05 C9  C 0 1 N N N N N N 19.263 -5.248  -30.149 0.624  3.474  -1.378 C05 A1LZ7 9  
A1LZ7 C06 C10 C 0 1 Y N N N N N 19.875 -7.058  -28.469 -1.821 2.983  -1.571 C06 A1LZ7 10 
A1LZ7 C07 C11 C 0 1 Y N N N N N 20.115 -8.383  -28.087 -2.947 2.256  -1.232 C07 A1LZ7 11 
A1LZ7 C08 C12 C 0 1 Y N N N N N 20.094 -9.423  -29.018 -2.856 1.211  -0.319 C08 A1LZ7 12 
A1LZ7 C10 C13 C 0 1 N N N N N N 19.702 -11.231 -27.455 -5.176 0.976  -0.702 C10 A1LZ7 13 
A1LZ7 C11 C14 C 0 1 N N S N N N 20.027 -12.692 -27.030 -6.415 0.203  -0.245 C11 A1LZ7 14 
A1LZ7 C14 C15 C 0 1 N N N N N N 19.944 -14.994 -27.715 -7.413 -2.000 -0.137 C14 A1LZ7 15 
A1LZ7 C15 C16 C 0 1 N N N N N N 19.063 -15.382 -26.544 -7.262 -3.440 -0.634 C15 A1LZ7 16 
A1LZ7 C18 C17 C 0 1 Y N N N N N 19.769 -9.021  -30.326 -1.632 0.891  0.249  C18 A1LZ7 17 
A1LZ7 C20 C18 C 0 1 N N N N N N 17.678 -7.432  -34.060 2.179  0.047  2.097  C20 A1LZ7 18 
A1LZ7 C21 C19 C 0 1 N N N N N N 16.891 -6.109  -34.056 2.198  -1.012 3.201  C21 A1LZ7 19 
A1LZ7 C22 C20 C 0 1 N N N N N N 16.115 -7.427  -34.115 2.408  0.462  3.552  C22 A1LZ7 20 
A1LZ7 C23 C21 C 0 1 Y N N N N N 18.553 -7.808  -35.204 3.361  0.101  1.164  C23 A1LZ7 21 
A1LZ7 C24 C22 C 0 1 Y N N N N N 19.441 -6.910  -35.834 4.158  1.208  1.115  C24 A1LZ7 22 
A1LZ7 C25 C23 C 0 1 Y N N N N N 20.302 -7.241  -36.923 5.262  1.297  0.264  C25 A1LZ7 23 
A1LZ7 C26 C24 C 0 1 Y N N N N N 20.320 -8.515  -37.458 5.582  0.260  -0.558 C26 A1LZ7 24 
A1LZ7 C27 C25 C 0 1 Y N N N N N 19.416 -9.432  -36.817 4.780  -0.876 -0.518 C27 A1LZ7 25 
A1LZ7 C28 C26 C 0 1 Y N N N N N 19.503 -10.729 -37.429 5.170  -1.891 -1.385 C28 A1LZ7 26 
A1LZ7 C29 C27 C 0 1 N N N N N N 20.517 -10.703 -38.517 6.403  -1.413 -2.113 C29 A1LZ7 27 
A1LZ7 C30 C28 C 0 1 N N N N N N 21.059 -9.209  -38.551 6.667  0.011  -1.577 C30 A1LZ7 28 
A1LZ7 C31 C29 C 0 1 Y N N N N N 18.690 -11.711 -36.872 4.422  -3.027 -1.416 C31 A1LZ7 29 
A1LZ7 C34 C30 C 0 1 Y N N N N N 18.612 -9.112  -35.765 3.663  -0.988 0.329  C34 A1LZ7 30 
A1LZ7 N09 N1  N 0 1 N N N N N N 20.327 -10.814 -28.714 -3.997 0.479  0.020  N09 A1LZ7 31 
A1LZ7 N13 N2  N 0 1 N N N N N N 19.633 -13.620 -28.069 -6.214 -1.231 -0.494 N13 A1LZ7 32 
A1LZ7 N19 N3  N 0 1 N N N N N N 18.066 -7.794  -32.804 0.884  0.374  1.496  N19 A1LZ7 33 
A1LZ7 O01 O1  O 0 1 N N N N N N 20.012 -6.586  -32.707 1.816  1.863  0.137  O01 A1LZ7 34 
A1LZ7 H1  H1  H 0 1 N N N N N N 17.222 -12.189 -35.350 2.732  -4.074 -0.628 H1  A1LZ7 35 
A1LZ7 H2  H2  H 0 1 N N N N N N 17.137 -9.925  -34.362 2.051  -2.310 0.908  H2  A1LZ7 36 
A1LZ7 H3  H3  H 0 1 N N N N N N 21.723 -12.123 -25.792 -6.784 1.499  1.436  H3  A1LZ7 37 
A1LZ7 H4  H4  H 0 1 N N N N N N 21.647 -13.874 -26.187 -7.520 -0.116 1.577  H4  A1LZ7 38 
A1LZ7 H5  H5  H 0 1 N N N N N N 22.164 -12.692 -27.438 -5.766 0.087  1.806  H5  A1LZ7 39 
A1LZ7 H6  H6  H 0 1 N N N N N N 19.878 -13.905 -30.141 -4.900 -2.789 0.018  H6  A1LZ7 40 
A1LZ7 H7  H7  H 0 1 N N N N N N 21.337 -13.324 -29.271 -5.178 -1.585 1.300  H7  A1LZ7 41 
A1LZ7 H8  H8  H 0 1 N N N N N N 20.351 -11.566 -30.668 -2.925 -1.302 0.326  H8  A1LZ7 42 
A1LZ7 H9  H9  H 0 1 N N N N N N 18.792 -11.743 -29.793 -3.637 -1.120 -1.295 H9  A1LZ7 43 
A1LZ7 H10 H10 H 0 1 N N N N N N 18.184 -5.060  -30.042 1.177  2.948  -2.156 H10 A1LZ7 44 
A1LZ7 H11 H11 H 0 1 N N N N N N 19.821 -4.573  -29.483 0.321  4.454  -1.747 H11 A1LZ7 45 
A1LZ7 H12 H12 H 0 1 N N N N N N 19.565 -5.066  -31.191 1.259  3.596  -0.500 H12 A1LZ7 46 
A1LZ7 H13 H13 H 0 1 N N N N N N 19.930 -6.283  -27.719 -1.897 3.794  -2.280 H13 A1LZ7 47 
A1LZ7 H14 H14 H 0 1 N N N N N N 20.321 -8.605  -27.050 -3.899 2.500  -1.678 H14 A1LZ7 48 
A1LZ7 H15 H15 H 0 1 N N N N N N 20.048 -10.556 -26.659 -5.033 0.833  -1.773 H15 A1LZ7 49 
A1LZ7 H16 H16 H 0 1 N N N N N N 18.611 -11.139 -27.565 -5.311 2.037  -0.492 H16 A1LZ7 50 
A1LZ7 H17 H17 H 0 1 N N N N N N 19.406 -12.901 -26.146 -7.286 0.551  -0.800 H17 A1LZ7 51 
A1LZ7 H18 H18 H 0 1 N N N N N N 19.742 -15.656 -28.570 -8.288 -1.546 -0.602 H18 A1LZ7 52 
A1LZ7 H19 H19 H 0 1 N N N N N N 21.003 -15.076 -27.430 -7.536 -2.001 0.946  H19 A1LZ7 53 
A1LZ7 H20 H20 H 0 1 N N N N N N 19.276 -16.421 -26.252 -8.152 -4.011 -0.369 H20 A1LZ7 54 
A1LZ7 H21 H21 H 0 1 N N N N N N 19.267 -14.714 -25.695 -7.140 -3.440 -1.717 H21 A1LZ7 55 
A1LZ7 H22 H22 H 0 1 N N N N N N 18.006 -15.293 -26.835 -6.387 -3.894 -0.169 H22 A1LZ7 56 
A1LZ7 H23 H23 H 0 1 N N N N N N 19.694 -9.794  -31.077 -1.559 0.077  0.955  H23 A1LZ7 57 
A1LZ7 H24 H24 H 0 1 N N N N N N 16.921 -5.453  -34.938 1.247  -1.466 3.480  H24 A1LZ7 58 
A1LZ7 H25 H25 H 0 1 N N N N N N 16.858 -5.496  -33.143 3.066  -1.670 3.253  H25 A1LZ7 59 
A1LZ7 H26 H26 H 0 1 N N N N N N 15.595 -7.719  -35.039 3.413  0.775  3.834  H26 A1LZ7 60 
A1LZ7 H27 H27 H 0 1 N N N N N N 15.532 -7.763  -33.245 1.594  0.979  4.062  H27 A1LZ7 61 
A1LZ7 H28 H28 H 0 1 N N N N N N 19.471 -5.896  -35.464 3.926  2.045  1.757  H28 A1LZ7 62 
A1LZ7 H29 H29 H 0 1 N N N N N N 20.951 -6.483  -37.336 5.865  2.193  0.258  H29 A1LZ7 63 
A1LZ7 H30 H30 H 0 1 N N N N N N 20.056 -10.967 -39.480 7.243  -2.077 -1.909 H30 A1LZ7 64 
A1LZ7 H31 H31 H 0 1 N N N N N N 22.143 -9.185  -38.363 6.614  0.737  -2.389 H31 A1LZ7 65 
A1LZ7 H32 H32 H 0 1 N N N N N N 18.701 -12.711 -37.280 4.692  -3.831 -2.085 H32 A1LZ7 66 
A1LZ7 H34 H34 H 0 1 N N N N N N 17.469 -8.438  -32.325 0.080  -0.076 1.801  H34 A1LZ7 67 
A1LZ7 H35 H35 H 0 1 N N N N N N 21.335 -11.405 -38.298 6.213  -1.364 -3.185 H35 A1LZ7 68 
A1LZ7 H36 H36 H 0 1 N N N N N N 20.845 -8.740  -39.523 7.642  0.057  -1.092 H36 A1LZ7 69 
# 
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 
A1LZ7 C30 C29 SING N N 1  
A1LZ7 C30 C26 SING N N 2  
A1LZ7 C29 C28 SING N N 3  
A1LZ7 C26 C25 DOUB Y N 4  
A1LZ7 C26 C27 SING Y N 5  
A1LZ7 C28 C31 SING Y N 6  
A1LZ7 C28 C27 DOUB Y N 7  
A1LZ7 C25 C24 SING Y N 8  
A1LZ7 C31 C32 DOUB Y N 9  
A1LZ7 C27 C34 SING Y N 10 
A1LZ7 C24 C23 DOUB Y N 11 
A1LZ7 C34 C23 SING Y N 12 
A1LZ7 C34 C33 DOUB Y N 13 
A1LZ7 C32 C33 SING Y N 14 
A1LZ7 C23 C20 SING N N 15 
A1LZ7 C22 C20 SING N N 16 
A1LZ7 C22 C21 SING N N 17 
A1LZ7 C20 C21 SING N N 18 
A1LZ7 C20 N19 SING N N 19 
A1LZ7 N19 C02 SING N N 20 
A1LZ7 O01 C02 DOUB N N 21 
A1LZ7 C02 C03 SING N N 22 
A1LZ7 C03 C18 DOUB Y N 23 
A1LZ7 C03 C04 SING Y N 24 
A1LZ7 C18 C08 SING Y N 25 
A1LZ7 C05 C04 SING N N 26 
A1LZ7 C04 C06 DOUB Y N 27 
A1LZ7 C17 C16 SING N N 28 
A1LZ7 C17 N09 SING N N 29 
A1LZ7 C16 N13 SING N N 30 
A1LZ7 C08 N09 SING N N 31 
A1LZ7 C08 C07 DOUB Y N 32 
A1LZ7 N09 C10 SING N N 33 
A1LZ7 C06 C07 SING Y N 34 
A1LZ7 N13 C14 SING N N 35 
A1LZ7 N13 C11 SING N N 36 
A1LZ7 C14 C15 SING N N 37 
A1LZ7 C10 C11 SING N N 38 
A1LZ7 C11 C12 SING N N 39 
A1LZ7 C32 H1  SING N N 40 
A1LZ7 C33 H2  SING N N 41 
A1LZ7 C12 H3  SING N N 42 
A1LZ7 C12 H4  SING N N 43 
A1LZ7 C12 H5  SING N N 44 
A1LZ7 C16 H6  SING N N 45 
A1LZ7 C16 H7  SING N N 46 
A1LZ7 C17 H8  SING N N 47 
A1LZ7 C17 H9  SING N N 48 
A1LZ7 C05 H10 SING N N 49 
A1LZ7 C05 H11 SING N N 50 
A1LZ7 C05 H12 SING N N 51 
A1LZ7 C06 H13 SING N N 52 
A1LZ7 C07 H14 SING N N 53 
A1LZ7 C10 H15 SING N N 54 
A1LZ7 C10 H16 SING N N 55 
A1LZ7 C11 H17 SING N N 56 
A1LZ7 C14 H18 SING N N 57 
A1LZ7 C14 H19 SING N N 58 
A1LZ7 C15 H20 SING N N 59 
A1LZ7 C15 H21 SING N N 60 
A1LZ7 C15 H22 SING N N 61 
A1LZ7 C18 H23 SING N N 62 
A1LZ7 C21 H24 SING N N 63 
A1LZ7 C21 H25 SING N N 64 
A1LZ7 C22 H26 SING N N 65 
A1LZ7 C22 H27 SING N N 66 
A1LZ7 C24 H28 SING N N 67 
A1LZ7 C25 H29 SING N N 68 
A1LZ7 C29 H30 SING N N 69 
A1LZ7 C30 H31 SING N N 70 
A1LZ7 C31 H32 SING N N 71 
A1LZ7 N19 H34 SING N N 72 
A1LZ7 C29 H35 SING N N 73 
A1LZ7 C30 H36 SING N N 74 
# 
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 
A1LZ7 InChI            InChI                1.06  "InChI=1S/C30H35N3O/c1-4-32-16-17-33(19-21(32)3)24-12-8-20(2)26(18-24)29(34)31-30(14-15-30)27-13-11-23-10-9-22-6-5-7-25(27)28(22)23/h5-8,11-13,18,21H,4,9-10,14-17,19H2,1-3H3,(H,31,34)/t21-/m0/s1" 
A1LZ7 InChIKey         InChI                1.06  CVNXPJQPKSLBEK-NRFANRHFSA-N                                                                                                                                                                         
A1LZ7 SMILES_CANONICAL CACTVS               3.385 "CCN1CCN(C[C@@H]1C)c2ccc(C)c(c2)C(=O)NC3(CC3)c4ccc5CCc6cccc4c56"                                                                                                                                    
A1LZ7 SMILES           CACTVS               3.385 "CCN1CCN(C[CH]1C)c2ccc(C)c(c2)C(=O)NC3(CC3)c4ccc5CCc6cccc4c56"                                                                                                                                      
A1LZ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1CCN(C[C@@H]1C)c2ccc(c(c2)C(=O)NC3(CC3)c4ccc5c6c4cccc6CC5)C"                                                                                                                                    
A1LZ7 SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1CCN(CC1C)c2ccc(c(c2)C(=O)NC3(CC3)c4ccc5c6c4cccc6CC5)C"                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1LZ7 
_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}-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-5-[(3~{S})-4-ethyl-3-methyl-piperazin-1-yl]-2-methyl-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 
A1LZ7 "Create component" 2024-04-03 PDBJ 
A1LZ7 "Initial release"  2024-12-04 RCSB 
# 
