data_A1A6L
# 
_chem_comp.id                                    A1A6L 
_chem_comp.name                                  "N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)-N-{[4-(2-ethylhydrazine-1-carbonyl)phenyl]methyl}benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H33 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-13 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        487.593 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A6L 
_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        9DM6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1A6L C10 C1  C 0 1 Y N N N N N -32.251 -16.413 -32.167 -1.820 -0.637 2.128  C10 A1A6L 1  
A1A6L C13 C2  C 0 1 N N N N N N -32.821 -16.541 -33.600 -0.654 -1.071 2.979  C13 A1A6L 2  
A1A6L C15 C3  C 0 1 N N N N N N -33.655 -18.883 -33.123 1.503  -0.180 1.983  C15 A1A6L 3  
A1A6L C20 C4  C 0 1 Y N N N N N -35.930 -20.421 -37.018 2.195  4.052  -0.366 C20 A1A6L 4  
A1A6L C21 C5  C 0 1 Y N N N N N -36.953 -20.060 -36.103 2.139  5.153  0.468  C21 A1A6L 5  
A1A6L C22 C6  C 0 1 Y N N N N N -38.301 -20.127 -36.507 3.061  6.173  0.328  C22 A1A6L 6  
A1A6L C24 C7  C 0 1 Y N N N N N -37.599 -20.922 -38.702 4.094  4.992  -1.481 C24 A1A6L 7  
A1A6L C26 C8  C 0 1 N N N N N N -35.360 -17.121 -33.620 0.712  -2.431 1.488  C26 A1A6L 8  
A1A6L C28 C9  C 0 1 Y N N N N N -35.875 -15.721 -33.982 1.890  -2.615 0.620  C28 A1A6L 9  
A1A6L C01 C10 C 0 1 N N N N N N -27.490 -14.606 -27.495 -8.764 -0.625 -3.129 C01 A1A6L 10 
A1A6L C02 C11 C 0 1 N N N N N N -28.444 -14.952 -26.362 -7.584 -1.104 -2.280 C02 A1A6L 11 
A1A6L C05 C12 C 0 1 N N N N N N -30.745 -15.987 -28.175 -5.116 0.583  -0.257 C05 A1A6L 12 
A1A6L C07 C13 C 0 1 Y N N N N N -31.265 -16.152 -29.597 -3.969 0.158  0.573  C07 A1A6L 13 
A1A6L C08 C14 C 0 1 Y N N N N N -32.596 -16.008 -29.825 -3.648 -1.195 0.685  C08 A1A6L 14 
A1A6L C09 C15 C 0 1 Y N N N N N -33.118 -16.119 -31.103 -2.580 -1.586 1.466  C09 A1A6L 15 
A1A6L C11 C16 C 0 1 Y N N N N N -30.905 -16.577 -31.938 -2.129 0.706  2.016  C11 A1A6L 16 
A1A6L C12 C17 C 0 1 Y N N N N N -30.380 -16.439 -30.669 -3.198 1.110  1.244  C12 A1A6L 17 
A1A6L C16 C18 C 0 1 N N N N N N -34.086 -19.880 -34.204 0.972  0.848  1.018  C16 A1A6L 18 
A1A6L C19 C19 C 0 1 N N N N N N -34.452 -20.380 -36.652 1.189  2.940  -0.213 C19 A1A6L 19 
A1A6L C23 C20 C 0 1 Y N N N N N -38.620 -20.554 -37.797 4.038  6.093  -0.646 C23 A1A6L 20 
A1A6L C25 C21 C 0 1 Y N N N N N -36.256 -20.857 -38.300 3.168  3.974  -1.344 C25 A1A6L 21 
A1A6L C29 C22 C 0 1 Y N N N N N -35.324 -14.950 -34.985 2.479  -1.513 -0.005 C29 A1A6L 22 
A1A6L C30 C23 C 0 1 Y N N N N N -35.878 -13.696 -35.281 3.578  -1.688 -0.815 C30 A1A6L 23 
A1A6L C31 C24 C 0 1 Y N N N N N -36.984 -13.261 -34.573 4.103  -2.963 -1.011 C31 A1A6L 24 
A1A6L C32 C25 C 0 1 Y N N N N N -37.550 -14.045 -33.602 3.518  -4.063 -0.391 C32 A1A6L 25 
A1A6L C33 C26 C 0 1 Y N N N N N -36.998 -15.291 -33.300 2.423  -3.893 0.425  C33 A1A6L 26 
A1A6L C35 C27 C 0 1 N N N N N N -38.855 -11.592 -34.174 5.830  -1.980 -2.484 C35 A1A6L 27 
A1A6L C36 C28 C 0 1 N N N N N N -37.018 -11.100 -35.935 5.767  -4.477 -2.038 C36 A1A6L 28 
A1A6L N03 N1  N 0 1 N N N N N N -29.056 -16.280 -26.477 -6.918 0.055  -1.670 N03 A1A6L 29 
A1A6L N04 N2  N 0 1 N N N N N N -29.457 -16.499 -27.839 -5.858 -0.338 -0.903 N04 A1A6L 30 
A1A6L N14 N3  N 0 1 N N N N N N -33.938 -17.485 -33.501 0.525  -1.261 2.132  N14 A1A6L 31 
A1A6L N18 N4  N 0 1 N N N N N N -34.080 -19.431 -35.621 1.706  1.940  0.725  N18 A1A6L 32 
A1A6L N34 N5  N 0 1 N N N N N N -37.596 -11.971 -34.880 5.213  -3.137 -1.830 N34 A1A6L 33 
A1A6L O06 O1  O 0 1 N N N N N N -31.371 -15.438 -27.338 -5.390 1.763  -0.357 O06 A1A6L 34 
A1A6L O17 O2  O 0 1 N N N N N N -34.432 -21.002 -33.911 -0.116 0.693  0.504  O17 A1A6L 35 
A1A6L O27 O3  O 0 1 N N N N N N -36.136 -17.999 -33.443 -0.092 -3.334 1.623  O27 A1A6L 36 
A1A6L H12 H1  H 0 1 N N N N N N -33.176 -15.564 -33.960 -0.445 -0.305 3.726  H12 A1A6L 37 
A1A6L H13 H2  H 0 1 N N N N N N -32.052 -16.927 -34.285 -0.898 -2.009 3.478  H13 A1A6L 38 
A1A6L H14 H3  H 0 1 N N N N N N -34.196 -19.114 -32.194 2.439  -0.587 1.602  H14 A1A6L 39 
A1A6L H15 H4  H 0 1 N N N N N N -32.573 -18.991 -32.954 1.677  0.288  2.952  H15 A1A6L 40 
A1A6L H19 H5  H 0 1 N N N N N N -36.700 -19.736 -35.104 1.376  5.215  1.230  H19 A1A6L 41 
A1A6L H20 H6  H 0 1 N N N N N N -39.086 -19.848 -35.820 3.018  7.033  0.980  H20 A1A6L 42 
A1A6L H22 H7  H 0 1 N N N N N N -37.851 -21.252 -39.699 4.857  4.929  -2.242 H22 A1A6L 43 
A1A6L H1  H8  H 0 1 N N N N N N -27.077 -13.599 -27.333 -8.401 0.039  -3.913 H1  A1A6L 44 
A1A6L H3  H9  H 0 1 N N N N N N -26.670 -15.339 -27.520 -9.258 -1.485 -3.582 H3  A1A6L 45 
A1A6L H2  H10 H 0 1 N N N N N N -28.033 -14.630 -28.451 -9.472 -0.090 -2.498 H2  A1A6L 46 
A1A6L H5  H11 H 0 1 N N N N N N -27.885 -14.910 -25.415 -7.947 -1.768 -1.496 H5  A1A6L 47 
A1A6L H4  H12 H 0 1 N N N N N N -29.248 -14.202 -26.347 -6.876 -1.640 -2.911 H4  A1A6L 48 
A1A6L H8  H13 H 0 1 N N N N N N -33.258 -15.804 -28.997 -4.237 -1.936 0.165  H8  A1A6L 49 
A1A6L H9  H14 H 0 1 N N N N N N -34.175 -15.982 -31.278 -2.336 -2.634 1.561  H9  A1A6L 50 
A1A6L H10 H15 H 0 1 N N N N N N -30.250 -16.817 -32.762 -1.532 1.442  2.535  H10 A1A6L 51 
A1A6L H11 H16 H 0 1 N N N N N N -29.319 -16.547 -30.496 -3.442 2.159  1.161  H11 A1A6L 52 
A1A6L H17 H17 H 0 1 N N N N N N -33.887 -20.128 -37.561 0.253  3.346  0.168  H17 A1A6L 53 
A1A6L H18 H18 H 0 1 N N N N N N -34.163 -21.383 -36.306 1.015  2.472  -1.183 H18 A1A6L 54 
A1A6L H21 H19 H 0 1 N N N N N N -39.654 -20.603 -38.105 4.761  6.888  -0.753 H21 A1A6L 55 
A1A6L H23 H20 H 0 1 N N N N N N -35.474 -21.146 -38.986 3.209  3.116  -1.999 H23 A1A6L 56 
A1A6L H24 H21 H 0 1 N N N N N N -34.470 -15.310 -35.539 2.072  -0.524 0.147  H24 A1A6L 57 
A1A6L H25 H22 H 0 1 N N N N N N -35.446 -13.077 -36.053 4.033  -0.837 -1.298 H25 A1A6L 58 
A1A6L H26 H23 H 0 1 N N N N N N -38.424 -13.699 -33.070 3.927  -5.050 -0.545 H26 A1A6L 59 
A1A6L H27 H24 H 0 1 N N N N N N -37.445 -15.914 -32.539 1.973  -4.746 0.910  H27 A1A6L 60 
A1A6L H29 H25 H 0 1 N N N N N N -39.183 -10.599 -34.516 5.365  -1.823 -3.457 H29 A1A6L 61 
A1A6L H30 H26 H 0 1 N N N N N N -39.637 -12.333 -34.396 5.687  -1.094 -1.866 H30 A1A6L 62 
A1A6L H28 H27 H 0 1 N N N N N N -38.673 -11.565 -33.089 6.896  -2.163 -2.616 H28 A1A6L 63 
A1A6L H32 H28 H 0 1 N N N N N N -37.614 -10.179 -36.018 6.522  -4.680 -1.278 H32 A1A6L 64 
A1A6L H31 H29 H 0 1 N N N N N N -35.981 -10.843 -35.671 4.969  -5.216 -1.963 H31 A1A6L 65 
A1A6L H33 H30 H 0 1 N N N N N N -37.030 -11.633 -36.897 6.222  -4.533 -3.027 H33 A1A6L 66 
A1A6L H6  H31 H 0 1 N N N N N N -28.393 -16.978 -26.207 -6.629 0.718  -2.374 H6  A1A6L 67 
A1A6L H7  H32 H 0 1 N N N N N N -28.877 -16.974 -28.501 -5.640 -1.280 -0.823 H7  A1A6L 68 
A1A6L H16 H33 H 0 1 N N N N N N -33.825 -18.494 -35.858 2.575  2.064  1.136  H16 A1A6L 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 
A1A6L C02 C01 SING N N 1  
A1A6L N03 C02 SING N N 2  
A1A6L N04 N03 SING N N 3  
A1A6L C05 N04 SING N N 4  
A1A6L O06 C05 DOUB N N 5  
A1A6L C07 C05 SING N N 6  
A1A6L C08 C07 DOUB Y N 7  
A1A6L C09 C08 SING Y N 8  
A1A6L C10 C09 DOUB Y N 9  
A1A6L C12 C11 DOUB Y N 10 
A1A6L C11 C10 SING Y N 11 
A1A6L C13 C10 SING N N 12 
A1A6L N14 C13 SING N N 13 
A1A6L C16 C15 SING N N 14 
A1A6L O17 C16 DOUB N N 15 
A1A6L N18 C16 SING N N 16 
A1A6L C19 N18 SING N N 17 
A1A6L C20 C19 SING N N 18 
A1A6L C21 C20 DOUB Y N 19 
A1A6L C22 C21 SING Y N 20 
A1A6L C23 C22 DOUB Y N 21 
A1A6L C24 C23 SING Y N 22 
A1A6L C25 C24 DOUB Y N 23 
A1A6L C15 N14 SING N N 24 
A1A6L C26 N14 SING N N 25 
A1A6L O27 C26 DOUB N N 26 
A1A6L C28 C26 SING N N 27 
A1A6L C29 C28 DOUB Y N 28 
A1A6L C30 C29 SING Y N 29 
A1A6L C31 C30 DOUB Y N 30 
A1A6L C33 C32 DOUB Y N 31 
A1A6L C32 C31 SING Y N 32 
A1A6L N34 C31 SING N N 33 
A1A6L C35 N34 SING N N 34 
A1A6L C36 N34 SING N N 35 
A1A6L C07 C12 SING Y N 36 
A1A6L C20 C25 SING Y N 37 
A1A6L C28 C33 SING Y N 38 
A1A6L C13 H12 SING N N 39 
A1A6L C13 H13 SING N N 40 
A1A6L C15 H14 SING N N 41 
A1A6L C15 H15 SING N N 42 
A1A6L C21 H19 SING N N 43 
A1A6L C22 H20 SING N N 44 
A1A6L C24 H22 SING N N 45 
A1A6L C01 H1  SING N N 46 
A1A6L C01 H3  SING N N 47 
A1A6L C01 H2  SING N N 48 
A1A6L C02 H5  SING N N 49 
A1A6L C02 H4  SING N N 50 
A1A6L C08 H8  SING N N 51 
A1A6L C09 H9  SING N N 52 
A1A6L C11 H10 SING N N 53 
A1A6L C12 H11 SING N N 54 
A1A6L C19 H17 SING N N 55 
A1A6L C19 H18 SING N N 56 
A1A6L C23 H21 SING N N 57 
A1A6L C25 H23 SING N N 58 
A1A6L C29 H24 SING N N 59 
A1A6L C30 H25 SING N N 60 
A1A6L C32 H26 SING N N 61 
A1A6L C33 H27 SING N N 62 
A1A6L C35 H29 SING N N 63 
A1A6L C35 H30 SING N N 64 
A1A6L C35 H28 SING N N 65 
A1A6L C36 H32 SING N N 66 
A1A6L C36 H31 SING N N 67 
A1A6L C36 H33 SING N N 68 
A1A6L N03 H6  SING N N 69 
A1A6L N04 H7  SING N N 70 
A1A6L N18 H16 SING N N 71 
# 
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 
A1A6L SMILES           ACDLabs              14.52 "CN(C)c1ccc(cc1)C(=O)N(Cc1ccc(cc1)C(=O)NNCC)CC(=O)NCc1ccccc1"                                                                                                                   
A1A6L InChI            InChI                1.06  "InChI=1S/C28H33N5O3/c1-4-30-31-27(35)23-12-10-22(11-13-23)19-33(20-26(34)29-18-21-8-6-5-7-9-21)28(36)24-14-16-25(17-15-24)32(2)3/h5-17,30H,4,18-20H2,1-3H3,(H,29,34)(H,31,35)" 
A1A6L InChIKey         InChI                1.06  CEUILOOLSJTSTF-UHFFFAOYSA-N                                                                                                                                                     
A1A6L SMILES_CANONICAL CACTVS               3.385 "CCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c3ccc(cc3)N(C)C)cc1"                                                                                                                   
A1A6L SMILES           CACTVS               3.385 "CCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c3ccc(cc3)N(C)C)cc1"                                                                                                                   
A1A6L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCNNC(=O)c1ccc(cc1)CN(CC(=O)NCc2ccccc2)C(=O)c3ccc(cc3)N(C)C"                                                                                                                   
A1A6L SMILES           "OpenEye OEToolkits" 2.0.7 "CCNNC(=O)c1ccc(cc1)CN(CC(=O)NCc2ccccc2)C(=O)c3ccc(cc3)N(C)C"                                                                                                                   
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1A6L "SYSTEMATIC NAME" ACDLabs              14.52 "N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)-N-{[4-(2-ethylhydrazine-1-carbonyl)phenyl]methyl}benzamide"                 
A1A6L "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-(dimethylamino)-~{N}-[[4-(ethylaminocarbamoyl)phenyl]methyl]-~{N}-[2-oxidanylidene-2-[(phenylmethyl)amino]ethyl]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 
A1A6L "Create component" 2024-09-13 RCSB 
A1A6L "Initial release"  2025-02-26 RCSB 
# 
