data_ZTL
# 
_chem_comp.id                                    ZTL 
_chem_comp.name                                  "(1R,2s,3S,5s,7s)-N-[(1r,4r)-4-(aminomethyl)cyclohexyl]-5-phenyladamantane-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H34 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-04 
_chem_comp.pdbx_modified_date                    2023-08-04 
_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                        366.540 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZTL 
_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        7SSR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
ZTL C01 C1  C 0 1 N N N -45.298 11.981 -8.210 1.722  0.384  2.107  C01 ZTL 1  
ZTL C02 C2  C 0 1 N N N -46.217 11.132 -7.312 3.173  0.422  1.625  C02 ZTL 2  
ZTL C03 C3  C 0 1 N N N -46.926 11.984 -6.229 3.232  0.011  0.152  C03 ZTL 3  
ZTL C04 C4  C 0 1 N N N -45.838 12.713 -5.407 2.680  -1.407 -0.004 C04 ZTL 4  
ZTL C05 C5  C 0 1 N N R -44.935 13.578 -6.309 1.228  -1.446 0.478  C05 ZTL 5  
ZTL C06 C6  C 0 1 N N N -44.233 12.685 -7.345 1.169  -1.035 1.951  C06 ZTL 6  
ZTL C07 C7  C 0 1 N N N -46.166 13.012 -8.944 0.881  1.353  1.273  C07 ZTL 7  
ZTL C08 C8  C 0 1 N N N -47.751 13.046 -6.990 2.391  0.980  -0.682 C08 ZTL 8  
ZTL C09 C9  C 0 1 N N N -45.803 14.633 -7.024 0.388  -0.476 -0.356 C09 ZTL 9  
ZTL C10 C10 C 0 1 N N S -46.850 13.906 -7.896 0.940  0.942  -0.199 C10 ZTL 10 
ZTL C11 C11 C 0 1 Y N N -47.859 11.170 -5.315 4.661  0.049  -0.324 C11 ZTL 11 
ZTL C12 C12 C 0 1 Y N N -48.338 11.706 -4.167 5.374  1.233  -0.278 C12 ZTL 12 
ZTL C13 C13 C 0 1 Y N N -49.166 11.030 -3.339 6.685  1.267  -0.715 C13 ZTL 13 
ZTL C14 C14 C 0 1 Y N N -49.552 9.773  -3.641 7.284  0.118  -1.196 C14 ZTL 14 
ZTL C15 C15 C 0 1 Y N N -49.089 9.210  -4.781 6.571  -1.066 -1.241 C15 ZTL 15 
ZTL C16 C16 C 0 1 Y N N -48.257 9.903  -5.596 5.262  -1.102 -0.799 C16 ZTL 16 
ZTL C17 C17 C 0 1 N N N -44.991 15.661 -7.794 -1.042 -0.514 0.120  C17 ZTL 17 
ZTL C20 C18 C 0 1 N N N -42.935 17.056 -7.692 -3.359 0.227  -0.010 C20 ZTL 18 
ZTL C21 C19 C 0 1 N N N -42.880 18.260 -6.737 -4.046 1.550  -0.353 C21 ZTL 19 
ZTL C22 C20 C 0 1 N N N -41.866 19.309 -7.211 -5.497 1.512  0.129  C22 ZTL 20 
ZTL C23 C21 C 0 1 N N N -40.462 18.692 -7.357 -6.234 0.362  -0.560 C23 ZTL 21 
ZTL C24 C22 C 0 1 N N N -40.523 17.515 -8.352 -5.547 -0.962 -0.217 C24 ZTL 22 
ZTL C25 C23 C 0 1 N N N -41.535 16.454 -7.901 -4.096 -0.924 -0.700 C25 ZTL 23 
ZTL C26 C24 C 0 1 N N N -39.410 19.747 -7.764 -7.685 0.323  -0.077 C26 ZTL 24 
ZTL N19 N1  N 0 1 N N N -43.860 16.056 -7.138 -1.970 0.264  -0.472 N19 ZTL 25 
ZTL N27 N2  N 0 1 N N N -39.848 21.112 -7.411 -8.423 -0.703 -0.826 N27 ZTL 26 
ZTL O18 O1  O 0 1 N N N -45.311 16.094 -8.874 -1.357 -1.244 1.035  O18 ZTL 27 
ZTL H1  H1  H 0 1 N N N -44.801 11.330 -8.944 1.680  0.676  3.156  H1  ZTL 28 
ZTL H2  H2  H 0 1 N N N -46.981 10.651 -7.941 3.566  1.432  1.736  H2  ZTL 29 
ZTL H3  H3  H 0 1 N N N -45.612 10.360 -6.815 3.772  -0.269 2.218  H3  ZTL 30 
ZTL H4  H4  H 0 1 N N N -45.218 11.965 -4.892 2.721  -1.700 -1.054 H4  ZTL 31 
ZTL H5  H5  H 0 1 N N N -46.325 13.360 -4.663 3.278  -2.098 0.590  H5  ZTL 32 
ZTL H6  H6  H 0 1 N N N -44.180 14.085 -5.691 0.835  -2.456 0.367  H6  ZTL 33 
ZTL H7  H7  H 0 1 N N N -43.622 11.931 -6.827 1.768  -1.725 2.545  H7  ZTL 34 
ZTL H8  H8  H 0 1 N N N -43.587 13.303 -7.986 0.135  -1.062 2.295  H8  ZTL 35 
ZTL H9  H9  H 0 1 N N N -45.535 13.627 -9.602 -0.153 1.326  1.617  H9  ZTL 36 
ZTL H10 H10 H 0 1 N N N -46.928 12.495 -9.545 1.274  2.363  1.385  H10 ZTL 37 
ZTL H11 H11 H 0 1 N N N -48.255 13.698 -6.262 2.784  1.991  -0.571 H11 ZTL 38 
ZTL H12 H12 H 0 1 N N N -48.504 12.538 -7.611 2.433  0.688  -1.731 H12 ZTL 39 
ZTL H13 H13 H 0 1 N N N -46.357 15.175 -6.243 0.430  -0.769 -1.405 H13 ZTL 40 
ZTL H14 H14 H 0 1 N N N -47.469 14.655 -8.411 0.341  1.632  -0.793 H14 ZTL 41 
ZTL H15 H15 H 0 1 N N N -48.047 12.712 -3.903 4.906  2.131  0.097  H15 ZTL 42 
ZTL H16 H16 H 0 1 N N N -49.520 11.498 -2.432 7.241  2.192  -0.680 H16 ZTL 43 
ZTL H17 H17 H 0 1 N N N -50.216 9.228  -2.987 8.308  0.145  -1.537 H17 ZTL 44 
ZTL H18 H18 H 0 1 N N N -49.384 8.204  -5.042 7.039  -1.963 -1.617 H18 ZTL 45 
ZTL H19 H19 H 0 1 N N N -47.899 9.431  -6.499 4.707  -2.027 -0.831 H19 ZTL 46 
ZTL H20 H20 H 0 1 N N N -43.314 17.401 -8.665 -3.379 0.076  1.069  H20 ZTL 47 
ZTL H21 H21 H 0 1 N N N -43.877 18.723 -6.688 -3.522 2.370  0.138  H21 ZTL 48 
ZTL H22 H22 H 0 1 N N N -42.589 17.909 -5.736 -4.026 1.701  -1.433 H22 ZTL 49 
ZTL H23 H23 H 0 1 N N N -41.825 20.127 -6.477 -5.518 1.361  1.209  H23 ZTL 50 
ZTL H24 H24 H 0 1 N N N -42.188 19.706 -8.185 -5.987 2.455  -0.115 H24 ZTL 51 
ZTL H25 H25 H 0 1 N N N -40.169 18.288 -6.377 -6.214 0.512  -1.639 H25 ZTL 52 
ZTL H26 H26 H 0 1 N N N -39.527 17.053 -8.422 -5.567 -1.112 0.863  H26 ZTL 53 
ZTL H27 H27 H 0 1 N N N -40.820 17.896 -9.340 -6.072 -1.781 -0.708 H27 ZTL 54 
ZTL H28 H28 H 0 1 N N N -41.595 15.669 -8.670 -4.076 -0.773 -1.779 H28 ZTL 55 
ZTL H29 H29 H 0 1 N N N -41.191 16.013 -6.954 -3.607 -1.867 -0.455 H29 ZTL 56 
ZTL H30 H30 H 0 1 N N N -39.251 19.692 -8.851 -7.708 0.084  0.986  H30 ZTL 57 
ZTL H31 H31 H 0 1 N N N -38.465 19.529 -7.244 -8.149 1.296  -0.242 H31 ZTL 58 
ZTL H32 H32 H 0 1 N N N -43.653 15.650 -6.248 -1.717 0.848  -1.205 H32 ZTL 59 
ZTL H33 H33 H 0 1 N N N -39.147 21.769 -7.687 -9.385 -0.748 -0.525 H33 ZTL 60 
ZTL H34 H34 H 0 1 N N N -40.704 21.320 -7.884 -8.362 -0.540 -1.820 H34 ZTL 61 
# 
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 
ZTL C07 C01 SING N N 1  
ZTL C07 C10 SING N N 2  
ZTL O18 C17 DOUB N N 3  
ZTL C24 C25 SING N N 4  
ZTL C24 C23 SING N N 5  
ZTL C01 C06 SING N N 6  
ZTL C01 C02 SING N N 7  
ZTL C25 C20 SING N N 8  
ZTL C10 C09 SING N N 9  
ZTL C10 C08 SING N N 10 
ZTL C17 N19 SING N N 11 
ZTL C17 C09 SING N N 12 
ZTL C26 N27 SING N N 13 
ZTL C26 C23 SING N N 14 
ZTL C20 N19 SING N N 15 
ZTL C20 C21 SING N N 16 
ZTL C23 C22 SING N N 17 
ZTL C06 C05 SING N N 18 
ZTL C02 C03 SING N N 19 
ZTL C22 C21 SING N N 20 
ZTL C09 C05 SING N N 21 
ZTL C08 C03 SING N N 22 
ZTL C05 C04 SING N N 23 
ZTL C03 C04 SING N N 24 
ZTL C03 C11 SING N N 25 
ZTL C16 C11 DOUB Y N 26 
ZTL C16 C15 SING Y N 27 
ZTL C11 C12 SING Y N 28 
ZTL C15 C14 DOUB Y N 29 
ZTL C12 C13 DOUB Y N 30 
ZTL C14 C13 SING Y N 31 
ZTL C01 H1  SING N N 32 
ZTL C02 H2  SING N N 33 
ZTL C02 H3  SING N N 34 
ZTL C04 H4  SING N N 35 
ZTL C04 H5  SING N N 36 
ZTL C05 H6  SING N N 37 
ZTL C06 H7  SING N N 38 
ZTL C06 H8  SING N N 39 
ZTL C07 H9  SING N N 40 
ZTL C07 H10 SING N N 41 
ZTL C08 H11 SING N N 42 
ZTL C08 H12 SING N N 43 
ZTL C09 H13 SING N N 44 
ZTL C10 H14 SING N N 45 
ZTL C12 H15 SING N N 46 
ZTL C13 H16 SING N N 47 
ZTL C14 H17 SING N N 48 
ZTL C15 H18 SING N N 49 
ZTL C16 H19 SING N N 50 
ZTL C20 H20 SING N N 51 
ZTL C21 H21 SING N N 52 
ZTL C21 H22 SING N N 53 
ZTL C22 H23 SING N N 54 
ZTL C22 H24 SING N N 55 
ZTL C23 H25 SING N N 56 
ZTL C24 H26 SING N N 57 
ZTL C24 H27 SING N N 58 
ZTL C25 H28 SING N N 59 
ZTL C25 H29 SING N N 60 
ZTL C26 H30 SING N N 61 
ZTL C26 H31 SING N N 62 
ZTL N19 H32 SING N N 63 
ZTL N27 H33 SING N N 64 
ZTL N27 H34 SING N N 65 
# 
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 
ZTL SMILES           ACDLabs              12.01 "O=C(NC1CCC(CC1)CN)C1C2CC3CC1CC(C3)(C2)c1ccccc1"                                                                                                                                
ZTL InChI            InChI                1.06  "InChI=1S/C24H34N2O/c25-15-16-6-8-21(9-7-16)26-23(27)22-18-10-17-11-19(22)14-24(12-17,13-18)20-4-2-1-3-5-20/h1-5,16-19,21-22H,6-15,25H2,(H,26,27)/t16-,17-,18-,19+,21-,22-,24-" 
ZTL InChIKey         InChI                1.06  IRIFICPLNIURJD-IXFKACPXSA-N                                                                                                                                                     
ZTL SMILES_CANONICAL CACTVS               3.385 "NC[C@H]1CC[C@@H](CC1)NC(=O)[C@@H]2[C@@H]3CC4C[C@H]2CC(C4)(C3)c5ccccc5"                                                                                                         
ZTL SMILES           CACTVS               3.385 "NC[CH]1CC[CH](CC1)NC(=O)[CH]2[CH]3CC4C[CH]2CC(C4)(C3)c5ccccc5"                                                                                                                 
ZTL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C23C[C@H]4CC(C2)C[C@@H](C3)C4C(=O)NC5CCC(CC5)CN"                                                                                                                     
ZTL SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C23CC4CC(C2)C(C(C4)C3)C(=O)NC5CCC(CC5)CN"                                                                                                                            
# 
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 
ZTL "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2s,3S,5s,7s)-N-[(1r,4r)-4-(aminomethyl)cyclohexyl]-5-phenyladamantane-2-carboxamide" 
ZTL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S},3~{R})-~{N}-[4-(aminomethyl)cyclohexyl]-5-phenyl-adamantane-2-carboxamide"        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZTL "Create component" 2023-07-04 RCSB 
ZTL "Initial release"  2023-08-09 RCSB 
# 
