data_A1MBC
# 
_chem_comp.id                                    A1MBC 
_chem_comp.name                                  "3-(1-adamantyl)-6,7,8,9-tetrahydro-5~{H}-[1,2,4]triazolo[4,3-a]azepine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H25 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "MERCK-544; Compound 544" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-06 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        271.401 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1MBC 
_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        9W6V 
_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 
A1MBC N1  N1  N 0 1 Y N N N N N 97.218  -130.242 209.753 -2.021 2.254  -0.095 N1  A1MBC 1  
A1MBC N3  N2  N 0 1 Y N N N N N 97.049  -130.321 207.574 -1.521 0.173  -0.080 N3  A1MBC 2  
A1MBC C4  C1  C 0 1 Y N N N N N 96.399  -130.064 208.736 -2.542 1.060  -0.121 C4  A1MBC 3  
A1MBC C5  C2  C 0 1 Y N N N N N 98.340  -130.693 207.907 -0.386 0.904  -0.045 C5  A1MBC 4  
A1MBC C6  C3  C 0 1 N N N N N N 96.443  -130.227 206.248 -1.636 -1.286 -0.062 C6  A1MBC 5  
A1MBC C7  C4  C 0 1 N N N N N N 96.028  -128.799 205.953 -2.926 -1.703 -0.774 C7  A1MBC 6  
A1MBC C8  C5  C 0 1 N N N N N N 99.436  -131.048 206.963 1.023  0.368  -0.006 C8  A1MBC 7  
A1MBC C10 C6  C 0 1 N N N N N N 100.878 -130.219 205.084 2.593  -1.155 1.200  C10 A1MBC 8  
A1MBC C13 C7  C 0 1 N N N N N N 101.454 -132.949 205.941 3.741  0.262  -1.093 C13 A1MBC 9  
A1MBC C15 C8  C 0 1 N N N N N N 100.473 -131.422 204.235 3.574  0.004  1.387  C15 A1MBC 10 
A1MBC C17 C9  C 0 1 N N N N N N 100.715 -131.389 207.745 1.330  -0.354 -1.319 C17 A1MBC 11 
A1MBC C1  C10 C 0 1 N N N N N N 94.715  -128.387 206.610 -4.076 -1.754 0.230  C1  A1MBC 12 
A1MBC C11 C11 C 0 1 N N N N N N 102.139 -130.557 205.879 2.901  -1.878 -0.113 C11 A1MBC 13 
A1MBC C12 C12 C 0 1 N N N N N N 101.855 -131.746 206.790 2.760  -0.897 -1.280 C12 A1MBC 14 
A1MBC C14 C13 C 0 1 N N N N N N 100.196 -132.616 205.143 3.434  0.984  0.220  C14 A1MBC 15 
A1MBC C16 C14 C 0 1 N N N N N N 99.056  -132.267 206.102 2.004  1.527  0.181  C16 A1MBC 16 
A1MBC C2  C15 C 0 1 N N N N N N 94.711  -128.316 208.131 -4.310 -0.377 0.844  C2  A1MBC 17 
A1MBC C3  C16 C 0 1 N N N N N N 94.974  -129.645 208.795 -4.005 0.707  -0.194 C3  A1MBC 18 
A1MBC C9  C17 C 0 1 N N N N N N 99.747  -129.855 206.047 1.163  -0.612 1.160  C9  A1MBC 19 
A1MBC N2  N3  N 0 1 Y N N N N N 98.464  -130.618 209.232 -0.737 2.162  -0.053 N2  A1MBC 20 
A1MBC H8  H1  H 0 1 N N N N N N 95.556  -130.877 206.208 -0.780 -1.724 -0.575 H8  A1MBC 21 
A1MBC H7  H2  H 0 1 N N N N N N 97.172  -130.555 205.493 -1.661 -1.636 0.970  H7  A1MBC 22 
A1MBC H10 H3  H 0 1 N N N N N N 96.821  -128.127 206.313 -3.158 -0.980 -1.556 H10 A1MBC 23 
A1MBC H9  H4  H 0 1 N N N N N N 95.920  -128.688 204.864 -2.791 -2.688 -1.221 H9  A1MBC 24 
A1MBC H13 H5  H 0 1 N N N N N N 101.083 -129.362 204.425 2.693  -1.854 2.031  H13 A1MBC 25 
A1MBC H18 H6  H 0 1 N N N N N N 101.255 -133.810 206.596 4.760  -0.125 -1.065 H18 A1MBC 26 
A1MBC H17 H7  H 0 1 N N N N N N 102.272 -133.197 205.248 3.641  0.960  -1.924 H17 A1MBC 27 
A1MBC H20 H8  H 0 1 N N N N N N 99.566  -131.178 203.663 3.355  0.518  2.322  H20 A1MBC 28 
A1MBC H21 H9  H 0 1 N N N N N N 101.288 -131.671 203.540 4.593  -0.384 1.415  H21 A1MBC 29 
A1MBC H25 H10 H 0 1 N N N N N N 100.516 -132.246 208.406 0.631  -1.179 -1.452 H25 A1MBC 30 
A1MBC H24 H11 H 0 1 N N N N N N 101.010 -130.519 208.350 1.230  0.345  -2.150 H24 A1MBC 31 
A1MBC H1  H12 H 0 1 N N N N N N 94.448  -127.391 206.228 -4.983 -2.080 -0.278 H1  A1MBC 32 
A1MBC H2  H13 H 0 1 N N N N N N 93.947  -129.114 206.307 -3.832 -2.464 1.021  H2  A1MBC 33 
A1MBC H15 H14 H 0 1 N N N N N N 102.954 -130.812 205.185 3.919  -2.265 -0.085 H15 A1MBC 34 
A1MBC H14 H15 H 0 1 N N N N N N 102.433 -129.689 206.488 2.202  -2.703 -0.246 H14 A1MBC 35 
A1MBC H16 H16 H 0 1 N N N N N N 102.757 -131.989 207.370 2.979  -1.412 -2.215 H16 A1MBC 36 
A1MBC H19 H17 H 0 1 N N N N N N 99.908  -133.484 204.532 4.133  1.810  0.353  H19 A1MBC 37 
A1MBC H22 H18 H 0 1 N N N N N N 98.152  -132.033 205.521 1.904  2.226  -0.650 H22 A1MBC 38 
A1MBC H23 H19 H 0 1 N N N N N N 98.858  -133.127 206.758 1.785  2.042  1.116  H23 A1MBC 39 
A1MBC H4  H20 H 0 1 N N N N N N 95.490  -127.608 208.449 -5.350 -0.293 1.162  H4  A1MBC 40 
A1MBC H3  H21 H 0 1 N N N N N N 93.727  -127.951 208.460 -3.656 -0.248 1.707  H3  A1MBC 41 
A1MBC H5  H22 H 0 1 N N N N N N 94.676  -129.572 209.851 -4.605 1.592  0.016  H5  A1MBC 42 
A1MBC H6  H23 H 0 1 N N N N N N 94.364  -130.411 208.294 -4.241 0.334  -1.191 H6  A1MBC 43 
A1MBC H11 H24 H 0 1 N N N N N N 100.053 -128.994 206.660 0.944  -0.097 2.096  H11 A1MBC 44 
A1MBC H12 H25 H 0 1 N N N N N N 98.847  -129.593 205.471 0.464  -1.438 1.027  H12 A1MBC 45 
# 
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 
A1MBC C15 C10 SING N N 1  
A1MBC C15 C14 SING N N 2  
A1MBC C10 C11 SING N N 3  
A1MBC C10 C9  SING N N 4  
A1MBC C14 C13 SING N N 5  
A1MBC C14 C16 SING N N 6  
A1MBC C11 C12 SING N N 7  
A1MBC C13 C12 SING N N 8  
A1MBC C7  C6  SING N N 9  
A1MBC C7  C1  SING N N 10 
A1MBC C9  C8  SING N N 11 
A1MBC C16 C8  SING N N 12 
A1MBC C6  N3  SING N N 13 
A1MBC C1  C2  SING N N 14 
A1MBC C12 C17 SING N N 15 
A1MBC C8  C17 SING N N 16 
A1MBC C8  C5  SING N N 17 
A1MBC N3  C5  SING Y N 18 
A1MBC N3  C4  SING Y N 19 
A1MBC C5  N2  DOUB Y N 20 
A1MBC C2  C3  SING N N 21 
A1MBC C4  C3  SING N N 22 
A1MBC C4  N1  DOUB Y N 23 
A1MBC N2  N1  SING Y N 24 
A1MBC C6  H8  SING N N 25 
A1MBC C6  H7  SING N N 26 
A1MBC C7  H10 SING N N 27 
A1MBC C7  H9  SING N N 28 
A1MBC C10 H13 SING N N 29 
A1MBC C13 H18 SING N N 30 
A1MBC C13 H17 SING N N 31 
A1MBC C15 H20 SING N N 32 
A1MBC C15 H21 SING N N 33 
A1MBC C17 H25 SING N N 34 
A1MBC C17 H24 SING N N 35 
A1MBC C1  H1  SING N N 36 
A1MBC C1  H2  SING N N 37 
A1MBC C11 H15 SING N N 38 
A1MBC C11 H14 SING N N 39 
A1MBC C12 H16 SING N N 40 
A1MBC C14 H19 SING N N 41 
A1MBC C16 H22 SING N N 42 
A1MBC C16 H23 SING N N 43 
A1MBC C2  H4  SING N N 44 
A1MBC C2  H3  SING N N 45 
A1MBC C3  H5  SING N N 46 
A1MBC C3  H6  SING N N 47 
A1MBC C9  H11 SING N N 48 
A1MBC C9  H12 SING N N 49 
# 
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 
A1MBC InChI            InChI                1.06  "InChI=1S/C17H25N3/c1-2-4-15-18-19-16(20(15)5-3-1)17-9-12-6-13(10-17)8-14(7-12)11-17/h12-14H,1-11H2/t12-,13+,14-,17-" 
A1MBC InChIKey         InChI                1.06  VFTQRHWULYJKCI-ZZNDEYBLSA-N                                                                                           
A1MBC SMILES_CANONICAL CACTVS               3.385 "C1CCn2c(CC1)nnc2C34CC5CC(CC(C5)C3)C4"                                                                                
A1MBC SMILES           CACTVS               3.385 "C1CCn2c(CC1)nnc2C34CC5CC(CC(C5)C3)C4"                                                                                
A1MBC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CCc2nnc(n2CC1)C34CC5CC(C3)CC(C5)C4"                                                                                
A1MBC SMILES           "OpenEye OEToolkits" 2.0.7 "C1CCc2nnc(n2CC1)C34CC5CC(C3)CC(C5)C4"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1MBC 
_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-(1-adamantyl)-6,7,8,9-tetrahydro-5~{H}-[1,2,4]triazolo[4,3-a]azepine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1MBC "Create component" 2025-08-06 PDBJ 
A1MBC "Initial release"  2025-10-08 RCSB 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 A1MBC MERCK-544      PUBCHEM ? 
2 A1MBC "Compound 544" PUBCHEM ? 
# 
