data_A1BD8
# 
_chem_comp.id                                    A1BD8 
_chem_comp.name                                  "(3s,5s,7s)-N'-(2-chlorophenyl)adamantane-1-carbohydrazide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H21 Cl N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-24 
_chem_comp.pdbx_modified_date                    2025-09-19 
_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                        304.814 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BD8 
_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        9E3O 
_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 
A1BD8 C01  C1  C  0 1 Y N N N N N 193.900 207.584 256.481 4.959  2.075  -0.002 C01  A1BD8 1  
A1BD8 C02  C2  C  0 1 Y N N N N N 195.048 207.221 257.159 5.181  0.711  -0.001 C02  A1BD8 2  
A1BD8 C03  C3  C  0 1 Y N N N N N 195.838 206.191 256.682 4.112  -0.165 -0.000 C03  A1BD8 3  
A1BD8 C04  C4  C  0 1 Y N N N N N 195.476 205.530 255.523 2.813  0.328  -0.000 C04  A1BD8 4  
A1BD8 C05  C5  C  0 1 Y N N N N N 194.329 205.892 254.846 2.594  1.700  -0.001 C05  A1BD8 5  
A1BD8 C06  C6  C  0 1 Y N N N N N 193.542 206.920 255.325 3.667  2.569  0.003  C06  A1BD8 6  
A1BD8 C09  C7  C  0 1 N N N N N N 195.337 202.807 253.462 -0.626 -0.906 0.000  C09  A1BD8 7  
A1BD8 C10  C8  C  0 1 N N N N N N 195.159 202.285 252.041 -2.034 -0.369 0.000  C10  A1BD8 8  
A1BD8 C12  C9  C  0 1 N N N N N N 194.585 200.874 252.092 -3.024 -1.535 0.000  C12  A1BD8 9  
A1BD8 C13  C10 C  0 1 N N N N N N 196.514 202.249 251.341 -2.254 0.486  -1.249 C13  A1BD8 10 
A1BD8 C14  C11 C  0 1 N N N N N N 196.300 201.761 249.914 -3.684 1.031  -1.250 C14  A1BD8 11 
A1BD8 C15  C12 C  0 1 N N N N N N 195.743 200.343 250.001 -4.674 -0.135 -1.249 C15  A1BD8 12 
A1BD8 C16  C13 C  0 1 N N N N N N 194.364 200.450 250.643 -4.454 -0.990 0.000  C16  A1BD8 13 
A1BD8 C18  C14 C  0 1 N N N N N N 193.991 202.817 249.820 -3.684 1.032  1.249  C18  A1BD8 14 
A1BD8 C19  C15 C  0 1 N N N N N N 193.435 201.394 249.885 -4.674 -0.135 1.249  C19  A1BD8 15 
A1BD8 C20  C16 C  0 1 N N N N N N 195.392 202.774 249.220 -3.903 1.887  -0.001 C20  A1BD8 16 
A1BD8 C22  C17 C  0 1 N N N N N N 194.206 203.200 251.280 -2.254 0.487  1.249  C22  A1BD8 17 
A1BD8 N07  N1  N  0 1 N N N N N N 196.301 204.451 255.024 1.729  -0.554 0.000  N07  A1BD8 18 
A1BD8 N08  N2  N  0 1 N N N N N N 196.141 203.984 253.709 0.419  -0.055 -0.000 N08  A1BD8 19 
A1BD8 O11  O1  O  0 1 N N N N N N 194.821 202.250 254.363 -0.433 -2.103 0.000  O11  A1BD8 20 
A1BD8 CL21 CL1 CL 0 0 N N N N N N 197.319 205.720 257.556 4.391  -1.878 0.000  CL21 A1BD8 21 
A1BD8 H1   H1  H  0 1 N N N N N N 193.283 208.387 256.856 5.796  2.757  -0.002 H1   A1BD8 22 
A1BD8 H2   H2  H  0 1 N N N N N N 195.329 207.742 258.062 6.192  0.328  -0.001 H2   A1BD8 23 
A1BD8 H3   H3  H  0 1 N N N N N N 194.048 205.372 253.942 1.585  2.086  0.003  H3   A1BD8 24 
A1BD8 H4   H4  H  0 1 N N N N N N 192.645 207.205 254.795 3.497  3.635  0.003  H4   A1BD8 25 
A1BD8 H5   H5  H  0 1 N N N N N N 193.631 200.870 252.640 -2.868 -2.145 -0.890 H5   A1BD8 26 
A1BD8 H6   H6  H  0 1 N N N N N N 195.294 200.192 252.585 -2.868 -2.145 0.890  H6   A1BD8 27 
A1BD8 H7   H7  H  0 1 N N N N N N 197.189 201.562 251.872 -1.548 1.317  -1.250 H7   A1BD8 28 
A1BD8 H8   H8  H  0 1 N N N N N N 196.953 203.257 251.328 -2.097 -0.123 -2.139 H8   A1BD8 29 
A1BD8 H9   H9  H  0 1 N N N N N N 197.269 201.734 249.395 -3.840 1.640  -2.140 H9   A1BD8 30 
A1BD8 H10  H10 H  0 1 N N N N N N 195.659 199.907 248.995 -5.692 0.253  -1.249 H10  A1BD8 31 
A1BD8 H11  H11 H  0 1 N N N N N N 196.401 199.715 250.620 -4.517 -0.745 -2.139 H11  A1BD8 32 
A1BD8 H12  H12 H  0 1 N N N N N N 193.908 199.449 250.645 -5.160 -1.821 0.000  H12  A1BD8 33 
A1BD8 H13  H13 H  0 1 N N N N N N 193.322 203.511 249.291 -3.840 1.641  2.139  H13  A1BD8 34 
A1BD8 H14  H14 H  0 1 N N N N N N 192.460 201.417 250.394 -5.692 0.254  1.249  H14  A1BD8 35 
A1BD8 H15  H15 H  0 1 N N N N N N 193.305 201.017 248.860 -4.517 -0.744 2.139  H15  A1BD8 36 
A1BD8 H16  H16 H  0 1 N N N N N N 195.311 202.504 248.157 -3.198 2.718  -0.001 H16  A1BD8 37 
A1BD8 H17  H17 H  0 1 N N N N N N 195.845 203.772 249.311 -4.922 2.275  -0.001 H17  A1BD8 38 
A1BD8 H18  H18 H  0 1 N N N N N N 194.613 204.221 251.311 -2.097 -0.123 2.139  H18  A1BD8 39 
A1BD8 H19  H19 H  0 1 N N N N N N 193.230 203.179 251.788 -1.548 1.318  1.249  H19  A1BD8 40 
A1BD8 H20  H20 H  0 1 N N N N N N 196.146 203.669 255.627 1.883  -1.512 0.000  H20  A1BD8 41 
A1BD8 H21  H21 H  0 1 N N N N N N 196.580 204.462 252.948 0.265  0.903  -0.000 H21  A1BD8 42 
# 
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 
A1BD8 C20 C18  SING N N 1  
A1BD8 C20 C14  SING N N 2  
A1BD8 C18 C19  SING N N 3  
A1BD8 C18 C22  SING N N 4  
A1BD8 C19 C16  SING N N 5  
A1BD8 C14 C15  SING N N 6  
A1BD8 C14 C13  SING N N 7  
A1BD8 C15 C16  SING N N 8  
A1BD8 C16 C12  SING N N 9  
A1BD8 C22 C10  SING N N 10 
A1BD8 C13 C10  SING N N 11 
A1BD8 C10 C12  SING N N 12 
A1BD8 C10 C09  SING N N 13 
A1BD8 C09 N08  SING N N 14 
A1BD8 C09 O11  DOUB N N 15 
A1BD8 N08 N07  SING N N 16 
A1BD8 C05 C06  DOUB Y N 17 
A1BD8 C05 C04  SING Y N 18 
A1BD8 N07 C04  SING N N 19 
A1BD8 C06 C01  SING Y N 20 
A1BD8 C04 C03  DOUB Y N 21 
A1BD8 C01 C02  DOUB Y N 22 
A1BD8 C03 C02  SING Y N 23 
A1BD8 C03 CL21 SING N N 24 
A1BD8 C01 H1   SING N N 25 
A1BD8 C02 H2   SING N N 26 
A1BD8 C05 H3   SING N N 27 
A1BD8 C06 H4   SING N N 28 
A1BD8 C12 H5   SING N N 29 
A1BD8 C12 H6   SING N N 30 
A1BD8 C13 H7   SING N N 31 
A1BD8 C13 H8   SING N N 32 
A1BD8 C14 H9   SING N N 33 
A1BD8 C15 H10  SING N N 34 
A1BD8 C15 H11  SING N N 35 
A1BD8 C16 H12  SING N N 36 
A1BD8 C18 H13  SING N N 37 
A1BD8 C19 H14  SING N N 38 
A1BD8 C19 H15  SING N N 39 
A1BD8 C20 H16  SING N N 40 
A1BD8 C20 H17  SING N N 41 
A1BD8 C22 H18  SING N N 42 
A1BD8 C22 H19  SING N N 43 
A1BD8 N07 H20  SING N N 44 
A1BD8 N08 H21  SING N N 45 
# 
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 
A1BD8 SMILES           ACDLabs              14.52   "Clc1ccccc1NNC(=O)C12CC3CC(CC(C1)C3)C2"                                                                                                    
A1BD8 InChI            InChI                1.06    "InChI=1S/C17H21ClN2O/c18-14-3-1-2-4-15(14)19-20-16(21)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13,19H,5-10H2,(H,20,21)/t11-,12+,13-,17-" 
A1BD8 InChIKey         InChI                1.06    MRUZONZFWMDWAL-FBBPANFNSA-N                                                                                                                
A1BD8 SMILES_CANONICAL CACTVS               3.385   "Clc1ccccc1NNC(=O)C23CC4CC(CC(C4)C2)C3"                                                                                                    
A1BD8 SMILES           CACTVS               3.385   "Clc1ccccc1NNC(=O)C23CC4CC(CC(C4)C2)C3"                                                                                                    
A1BD8 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)NNC(=O)C23CC4CC(C2)CC(C4)C3)Cl"                                                                                                
A1BD8 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)NNC(=O)C23CC4CC(C2)CC(C4)C3)Cl"                                                                                                
# 
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 
A1BD8 "SYSTEMATIC NAME" ACDLabs              14.52   "(3s,5s,7s)-N'-(2-chlorophenyl)adamantane-1-carbohydrazide" 
A1BD8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}'-(2-chlorophenyl)adamantane-1-carbohydrazide"         
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BD8 "Create component" 2024-10-24 RCSB 
A1BD8 "Initial release"  2025-09-24 RCSB 
# 
