data_A1BD9
# 
_chem_comp.id                                    A1BD9 
_chem_comp.name                                  "(1s,3R,4R,6r,8S,9S)-N'-(2-chlorophenyl)-3,4,8,9-tetramethyltetracyclo[4.4.0.0~3,9~.0~4,8~]decane-1-carbohydrazide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H27 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                        358.905 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BD9 
_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        9E3P 
_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 
A1BD9 C28  C1  C  0 1 N N N N N N 195.889 200.054 251.529 -3.185 1.487  -1.248 C28  A1BD9 1  
A1BD9 C27  C2  C  0 1 N N N N N N 194.584 199.592 249.383 -5.313 -0.016 -1.461 C27  A1BD9 2  
A1BD9 C26  C3  C  0 1 N N R N N N 195.071 200.634 250.372 -3.968 0.227  -0.773 C26  A1BD9 3  
A1BD9 C25  C4  C  0 1 N N N N N N 192.627 201.423 250.293 -3.424 -2.260 -1.413 C25  A1BD9 4  
A1BD9 C24  C5  C  0 1 N N N N N N 195.245 203.454 251.660 -1.570 -0.328 1.211  C24  A1BD9 5  
A1BD9 C23  C6  C  0 1 N N N N N N 194.123 203.746 249.337 -3.421 -2.188 1.517  C23  A1BD9 6  
A1BD9 C22  C7  C  0 1 N N S N N N 194.806 202.804 250.346 -2.965 -0.921 0.790  C22  A1BD9 7  
A1BD9 C21  C8  C  0 1 N N R N N N 193.988 201.600 250.881 -2.969 -0.960 -0.748 C21  A1BD9 8  
A1BD9 C01  C9  C  0 1 N N N N N N 196.103 201.868 248.282 -5.307 0.078  1.469  C01  A1BD9 9  
A1BD9 C02  C10 C  0 1 N N S N N N 195.865 201.827 249.798 -3.965 0.284  0.764  C02  A1BD9 10 
A1BD9 C03  C11 C  0 1 N N N N N N 197.079 201.723 250.731 -3.182 1.568  1.172  C03  A1BD9 11 
A1BD9 C04  C12 C  0 1 N N N N N N 196.565 201.315 252.121 -2.214 1.737  -0.058 C04  A1BD9 12 
A1BD9 C05  C13 C  0 1 N N N N N N 195.470 202.302 252.646 -1.216 0.562  -0.014 C05  A1BD9 13 
A1BD9 C06  C14 C  0 1 N N N N N N 195.679 202.793 254.112 0.215  1.035  -0.008 C06  A1BD9 14 
A1BD9 C09  C15 C  0 1 Y N N N N N 195.750 205.513 256.218 3.595  -0.352 -0.003 C09  A1BD9 15 
A1BD9 C10  C16 C  0 1 Y N N N N N 196.067 206.095 257.433 4.915  0.083  0.002  C10  A1BD9 16 
A1BD9 C11  C17 C  0 1 Y N N N N N 195.257 207.063 257.947 5.944  -0.840 0.008  C11  A1BD9 17 
A1BD9 C12  C18 C  0 1 Y N N N N N 194.117 207.457 257.249 5.661  -2.193 0.007  C12  A1BD9 18 
A1BD9 C13  C19 C  0 1 Y N N N N N 193.805 206.867 256.029 4.348  -2.628 0.002  C13  A1BD9 19 
A1BD9 C14  C20 C  0 1 Y N N N N N 194.609 205.905 255.518 3.315  -1.712 -0.004 C14  A1BD9 20 
A1BD9 C20  C21 C  0 1 N N N N N N 194.052 201.722 252.429 -1.584 -0.414 -1.208 C20  A1BD9 21 
A1BD9 N07  N1  N  0 1 N N N N N N 196.402 204.046 254.361 1.221  0.138  -0.009 N07  A1BD9 22 
A1BD9 N08  N2  N  0 1 N N N N N N 196.599 204.505 255.681 2.551  0.578  -0.003 N08  A1BD9 23 
A1BD9 O19  O1  O  0 1 N N N N N N 195.227 202.141 255.047 0.461  2.222  -0.003 O19  A1BD9 24 
A1BD9 CL25 CL1 CL 0 0 N N N N N N 197.521 205.584 258.301 5.271  1.782  0.002  CL25 A1BD9 25 
A1BD9 H281 H1  H  0 0 N N N N N N 195.240 199.565 252.270 -2.631 1.278  -2.164 H281 A1BD9 26 
A1BD9 H282 H2  H  0 0 N N N N N N 196.637 199.334 251.166 -3.855 2.336  -1.387 H282 A1BD9 27 
A1BD9 H273 H3  H  0 0 N N N N N N 194.037 198.803 249.920 -5.835 -0.831 -0.959 H273 A1BD9 28 
A1BD9 H271 H4  H  0 0 N N N N N N 193.916 200.067 248.650 -5.917 0.890  -1.409 H271 A1BD9 29 
A1BD9 H272 H5  H  0 0 N N N N N N 195.446 199.150 248.862 -5.144 -0.282 -2.504 H272 A1BD9 30 
A1BD9 H252 H6  H  0 0 N N N N N N 192.143 200.544 250.744 -3.324 -2.169 -2.495 H252 A1BD9 31 
A1BD9 H251 H7  H  0 0 N N N N N N 192.021 202.319 250.495 -2.805 -3.085 -1.059 H251 A1BD9 32 
A1BD9 H253 H8  H  0 0 N N N N N N 192.713 201.276 249.206 -4.466 -2.453 -1.160 H253 A1BD9 33 
A1BD9 H241 H9  H  0 0 N N N N N N 196.177 204.020 251.514 -1.641 0.271  2.119  H241 A1BD9 34 
A1BD9 H242 H10 H  0 0 N N N N N N 194.461 204.129 252.033 -0.843 -1.131 1.332  H242 A1BD9 35 
A1BD9 H231 H11 H  0 0 N N N N N N 193.396 204.382 249.863 -2.771 -3.018 1.243  H231 A1BD9 36 
A1BD9 H232 H12 H  0 0 N N N N N N 194.882 204.379 248.854 -3.371 -2.026 2.594  H232 A1BD9 37 
A1BD9 H233 H13 H  0 0 N N N N N N 193.603 203.150 248.573 -4.447 -2.421 1.232  H233 A1BD9 38 
A1BD9 H011 H14 H  0 0 N N N N N N 196.875 201.132 248.011 -5.134 -0.141 2.523  H011 A1BD9 39 
A1BD9 H013 H15 H  0 0 N N N N N N 195.167 201.627 247.757 -5.907 0.983  1.380  H013 A1BD9 40 
A1BD9 H012 H16 H  0 0 N N N N N N 196.438 202.874 247.991 -5.836 -0.756 1.007  H012 A1BD9 41 
A1BD9 H032 H17 H  0 0 N N N N N N 197.779 200.964 250.352 -3.854 2.422  1.257  H032 A1BD9 42 
A1BD9 H031 H18 H  0 0 N N N N N N 197.590 202.695 250.791 -2.634 1.411  2.101  H031 A1BD9 43 
A1BD9 H041 H19 H  0 0 N N N N N N 197.358 201.099 252.852 -1.733 2.715  -0.096 H041 A1BD9 44 
A1BD9 H111 H20 H  0 0 N N N N N N 195.498 207.524 258.893 6.970  -0.503 0.012  H111 A1BD9 45 
A1BD9 H121 H21 H  0 0 N N N N N N 193.474 208.223 257.657 6.467  -2.912 0.011  H121 A1BD9 46 
A1BD9 H131 H22 H  0 0 N N N N N N 192.922 207.176 255.489 4.131  -3.686 0.001  H131 A1BD9 47 
A1BD9 H141 H23 H  0 0 N N N N N N 194.368 205.443 254.572 2.290  -2.053 -0.008 H141 A1BD9 48 
A1BD9 H202 H24 H  0 0 N N N N N N 193.278 202.405 252.809 -0.858 -1.222 -1.297 H202 A1BD9 49 
A1BD9 H201 H25 H  0 0 N N N N N N 193.943 200.740 252.912 -1.674 0.133  -2.147 H201 A1BD9 50 
A1BD9 H071 H26 H  0 0 N N N N N N 196.757 204.577 253.591 1.025  -0.812 -0.013 H071 A1BD9 51 
A1BD9 H081 H27 H  0 0 N N N N N N 196.515 203.708 256.279 2.748  1.528  0.001  H081 A1BD9 52 
# 
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 
A1BD9 C01 C02  SING N N 1  
A1BD9 C23 C22  SING N N 2  
A1BD9 C27 C26  SING N N 3  
A1BD9 C02 C22  SING N N 4  
A1BD9 C02 C26  SING N N 5  
A1BD9 C02 C03  SING N N 6  
A1BD9 C25 C21  SING N N 7  
A1BD9 C22 C21  SING N N 8  
A1BD9 C22 C24  SING N N 9  
A1BD9 C26 C21  SING N N 10 
A1BD9 C26 C28  SING N N 11 
A1BD9 C03 C04  SING N N 12 
A1BD9 C21 C20  SING N N 13 
A1BD9 C28 C04  SING N N 14 
A1BD9 C24 C05  SING N N 15 
A1BD9 C04 C05  SING N N 16 
A1BD9 C20 C05  SING N N 17 
A1BD9 C05 C06  SING N N 18 
A1BD9 C06 N07  SING N N 19 
A1BD9 C06 O19  DOUB N N 20 
A1BD9 N07 N08  SING N N 21 
A1BD9 C14 C13  DOUB Y N 22 
A1BD9 C14 C09  SING Y N 23 
A1BD9 N08 C09  SING N N 24 
A1BD9 C13 C12  SING Y N 25 
A1BD9 C09 C10  DOUB Y N 26 
A1BD9 C12 C11  DOUB Y N 27 
A1BD9 C10 C11  SING Y N 28 
A1BD9 C10 CL25 SING N N 29 
A1BD9 C28 H281 SING N N 30 
A1BD9 C28 H282 SING N N 31 
A1BD9 C27 H273 SING N N 32 
A1BD9 C27 H271 SING N N 33 
A1BD9 C27 H272 SING N N 34 
A1BD9 C25 H252 SING N N 35 
A1BD9 C25 H251 SING N N 36 
A1BD9 C25 H253 SING N N 37 
A1BD9 C24 H241 SING N N 38 
A1BD9 C24 H242 SING N N 39 
A1BD9 C23 H231 SING N N 40 
A1BD9 C23 H232 SING N N 41 
A1BD9 C23 H233 SING N N 42 
A1BD9 C01 H011 SING N N 43 
A1BD9 C01 H013 SING N N 44 
A1BD9 C01 H012 SING N N 45 
A1BD9 C03 H032 SING N N 46 
A1BD9 C03 H031 SING N N 47 
A1BD9 C04 H041 SING N N 48 
A1BD9 C11 H111 SING N N 49 
A1BD9 C12 H121 SING N N 50 
A1BD9 C13 H131 SING N N 51 
A1BD9 C14 H141 SING N N 52 
A1BD9 C20 H202 SING N N 53 
A1BD9 C20 H201 SING N N 54 
A1BD9 N07 H071 SING N N 55 
A1BD9 N08 H081 SING N N 56 
# 
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 
A1BD9 SMILES           ACDLabs              14.52   "Clc1ccccc1NNC(=O)C12CC3(C)C4(C)CC2CC4(C)C3(C)C1"                                                                                                                    
A1BD9 InChI            InChI                1.06    "InChI=1S/C21H27ClN2O/c1-17-9-13-10-18(17,2)20(4)12-21(13,11-19(17,20)3)16(25)24-23-15-8-6-5-7-14(15)22/h5-8,13,23H,9-12H2,1-4H3,(H,24,25)/t13-,17+,18-,19+,20-,21-" 
A1BD9 InChIKey         InChI                1.06    QIIVRWPXXLVVLA-RWMHZFLXSA-N                                                                                                                                          
A1BD9 SMILES_CANONICAL CACTVS               3.385   "C[C@@]12CC3C[C@]1(C)[C@]4(C)CC3(C[C@]24C)C(=O)NNc5ccccc5Cl"                                                                                                         
A1BD9 SMILES           CACTVS               3.385   "C[C]12CC3C[C]1(C)[C]4(C)CC3(C[C]24C)C(=O)NNc5ccccc5Cl"                                                                                                              
A1BD9 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@]12CC3C[C@@]1([C@]4([C@@]2(CC3(C4)C(=O)NNc5ccccc5Cl)C)C)C"                                                                                                     
A1BD9 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC12CC3CC1(C4(C2(CC3(C4)C(=O)NNc5ccccc5Cl)C)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 
A1BD9 "SYSTEMATIC NAME" ACDLabs              14.52   "(1s,3R,4R,6r,8S,9S)-N'-(2-chlorophenyl)-3,4,8,9-tetramethyltetracyclo[4.4.0.0~3,9~.0~4,8~]decane-1-carbohydrazide"             
A1BD9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R},4~{R},8~{S},9~{S})-~{N}'-(2-chlorophenyl)-3,4,8,9-tetramethyl-tetracyclo[4.4.0.0^{3,9}.0^{4,8}]decane-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 
A1BD9 "Create component" 2024-10-24 RCSB 
A1BD9 "Initial release"  2025-09-24 RCSB 
# 
