data_A1CY8
# 
_chem_comp.id                                    A1CY8 
_chem_comp.name                                  "Necrocide 1" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H27 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(3S)-3-cycloheptyl-3-(4-hydroxyphenyl)-6-methoxy-7-methyl-1,3-dihydro-2H-indol-2-one" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-10-24 
_chem_comp.pdbx_modified_date                    2026-06-05 
_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                        365.465 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CY8 
_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        ? 
_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 
A1CY8 C1  C1  C 0 1 N N N N N N ? ? ? -4.073 0.254  1.989  C1  A1CY8 1  
A1CY8 C2  C2  C 0 1 Y N N N N N ? ? ? -3.179 0.039  0.795  C2  A1CY8 2  
A1CY8 C3  C3  C 0 1 Y N N N N N ? ? ? -3.733 -0.240 -0.443 C3  A1CY8 3  
A1CY8 C4  C4  C 0 1 Y N N N N N ? ? ? -2.916 -0.440 -1.546 C4  A1CY8 4  
A1CY8 C5  C5  C 0 1 Y N N N N N ? ? ? -1.542 -0.358 -1.407 C5  A1CY8 5  
A1CY8 C6  C6  C 0 1 Y N N N N N ? ? ? -0.990 -0.081 -0.177 C6  A1CY8 6  
A1CY8 C7  C7  C 0 1 Y N N N N N ? ? ? -1.796 0.127  0.937  C7  A1CY8 7  
A1CY8 N8  N1  N 0 1 N N N N N N ? ? ? -1.010 0.397  2.057  N8  A1CY8 8  
A1CY8 C9  C8  C 0 1 N N N N N N ? ? ? 0.303  0.391  1.771  C9  A1CY8 9  
A1CY8 O10 O1  O 0 1 N N N N N N ? ? ? 1.210  0.594  2.550  O10 A1CY8 10 
A1CY8 C11 C9  C 0 1 N N S N N N ? ? ? 0.437  0.072  0.298  C11 A1CY8 11 
A1CY8 C12 C10 C 0 1 N N N N N N ? ? ? 1.121  1.232  -0.428 C12 A1CY8 12 
A1CY8 C13 C11 C 0 1 N N N N N N ? ? ? 0.288  2.420  -0.309 C13 A1CY8 13 
A1CY8 C14 C12 C 0 1 N N N N N N ? ? ? 0.872  3.627  -1.071 C14 A1CY8 14 
A1CY8 C15 C13 C 0 1 N N N N N N ? ? ? 1.956  4.245  -0.229 C15 A1CY8 15 
A1CY8 C16 C14 C 0 1 N N N N N N ? ? ? 3.356  3.708  -0.583 C16 A1CY8 16 
A1CY8 C17 C15 C 0 1 N N N N N N ? ? ? 3.369  2.186  -0.825 C17 A1CY8 17 
A1CY8 C18 C16 C 0 1 N N N N N N ? ? ? 2.527  1.438  0.173  C18 A1CY8 18 
A1CY8 C19 C17 C 0 1 Y N N N N N ? ? ? 1.203  -1.208 0.089  C19 A1CY8 19 
A1CY8 C20 C18 C 0 1 Y N N N N N ? ? ? 0.886  -2.331 0.831  C20 A1CY8 20 
A1CY8 C21 C19 C 0 1 Y N N N N N ? ? ? 1.587  -3.506 0.641  C21 A1CY8 21 
A1CY8 C22 C20 C 0 1 Y N N N N N ? ? ? 2.609  -3.559 -0.295 C22 A1CY8 22 
A1CY8 C23 C21 C 0 1 Y N N N N N ? ? ? 2.925  -2.432 -1.039 C23 A1CY8 23 
A1CY8 C24 C22 C 0 1 Y N N N N N ? ? ? 2.218  -1.260 -0.849 C24 A1CY8 24 
A1CY8 O25 O2  O 0 1 N N N N N N ? ? ? 3.301  -4.714 -0.484 O25 A1CY8 25 
A1CY8 O26 O3  O 0 1 N N N N N N ? ? ? -5.083 -0.320 -0.577 O26 A1CY8 26 
A1CY8 C27 C23 C 0 1 N N N N N N ? ? ? -5.590 -0.611 -1.881 C27 A1CY8 27 
A1CY8 H1  H1  H 0 1 N N N N N N ? ? ? -4.330 1.310  2.065  H1  A1CY8 28 
A1CY8 H2  H2  H 0 1 N N N N N N ? ? ? -4.983 -0.335 1.872  H2  A1CY8 29 
A1CY8 H3  H3  H 0 1 N N N N N N ? ? ? -3.551 -0.058 2.894  H3  A1CY8 30 
A1CY8 H4  H4  H 0 1 N N N N N N ? ? ? -3.351 -0.658 -2.510 H4  A1CY8 31 
A1CY8 H5  H5  H 0 1 N N N N N N ? ? ? -0.902 -0.513 -2.263 H5  A1CY8 32 
A1CY8 H6  H6  H 0 1 N N N N N N ? ? ? -1.370 0.569  2.941  H6  A1CY8 33 
A1CY8 H7  H7  H 0 1 N N N N N N ? ? ? 1.222  0.978  -1.483 H7  A1CY8 34 
A1CY8 H8  H8  H 0 1 N N N N N N ? ? ? -0.702 2.198  -0.706 H8  A1CY8 35 
A1CY8 H9  H9  H 0 1 N N N N N N ? ? ? 0.193  2.680  0.745  H9  A1CY8 36 
A1CY8 H10 H10 H 0 1 N N N N N N ? ? ? 1.292  3.293  -2.020 H10 A1CY8 37 
A1CY8 H11 H11 H 0 1 N N N N N N ? ? ? 0.087  4.360  -1.253 H11 A1CY8 38 
A1CY8 H12 H12 H 0 1 N N N N N N ? ? ? 1.944  5.325  -0.377 H12 A1CY8 39 
A1CY8 H13 H13 H 0 1 N N N N N N ? ? ? 1.752  4.031  0.820  H13 A1CY8 40 
A1CY8 H14 H14 H 0 1 N N N N N N ? ? ? 3.707  4.210  -1.484 H14 A1CY8 41 
A1CY8 H15 H15 H 0 1 N N N N N N ? ? ? 4.038  3.938  0.236  H15 A1CY8 42 
A1CY8 H16 H16 H 0 1 N N N N N N ? ? ? 2.990  1.985  -1.827 H16 A1CY8 43 
A1CY8 H17 H17 H 0 1 N N N N N N ? ? ? 4.396  1.827  -0.757 H17 A1CY8 44 
A1CY8 H18 H18 H 0 1 N N N N N N ? ? ? 2.450  2.016  1.094  H18 A1CY8 45 
A1CY8 H19 H19 H 0 1 N N N N N N ? ? ? 2.981  0.469  0.382  H19 A1CY8 46 
A1CY8 H20 H20 H 0 1 N N N N N N ? ? ? 0.090  -2.289 1.560  H20 A1CY8 47 
A1CY8 H21 H21 H 0 1 N N N N N N ? ? ? 1.339  -4.383 1.221  H21 A1CY8 48 
A1CY8 H22 H22 H 0 1 N N N N N N ? ? ? 3.721  -2.470 -1.768 H22 A1CY8 49 
A1CY8 H23 H23 H 0 1 N N N N N N ? ? ? 2.463  -0.382 -1.428 H23 A1CY8 50 
A1CY8 H24 H24 H 0 1 N N N N N N ? ? ? 2.921  -5.295 -1.158 H24 A1CY8 51 
A1CY8 H25 H25 H 0 1 N N N N N N ? ? ? -5.272 0.166  -2.576 H25 A1CY8 52 
A1CY8 H26 H26 H 0 1 N N N N N N ? ? ? -5.205 -1.576 -2.213 H26 A1CY8 53 
A1CY8 H27 H27 H 0 1 N N N N N N ? ? ? -6.679 -0.646 -1.849 H27 A1CY8 54 
# 
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 
A1CY8 O25 C22 SING N N 1  
A1CY8 C23 C22 DOUB Y N 2  
A1CY8 C23 C24 SING Y N 3  
A1CY8 C22 C21 SING Y N 4  
A1CY8 C24 C19 DOUB Y N 5  
A1CY8 C27 O26 SING N N 6  
A1CY8 O26 C3  SING N N 7  
A1CY8 C21 C20 DOUB Y N 8  
A1CY8 C4  C3  DOUB Y N 9  
A1CY8 C4  C5  SING Y N 10 
A1CY8 C3  C2  SING Y N 11 
A1CY8 C19 C20 SING Y N 12 
A1CY8 C19 C11 SING N N 13 
A1CY8 C5  C6  DOUB Y N 14 
A1CY8 C1  C2  SING N N 15 
A1CY8 C2  C7  DOUB Y N 16 
A1CY8 C6  C7  SING Y N 17 
A1CY8 C6  C11 SING N N 18 
A1CY8 C7  N8  SING N N 19 
A1CY8 C11 C9  SING N N 20 
A1CY8 C11 C12 SING N N 21 
A1CY8 N8  C9  SING N N 22 
A1CY8 C9  O10 DOUB N N 23 
A1CY8 C12 C18 SING N N 24 
A1CY8 C12 C13 SING N N 25 
A1CY8 C18 C17 SING N N 26 
A1CY8 C17 C16 SING N N 27 
A1CY8 C13 C14 SING N N 28 
A1CY8 C16 C15 SING N N 29 
A1CY8 C14 C15 SING N N 30 
A1CY8 C1  H1  SING N N 31 
A1CY8 C1  H2  SING N N 32 
A1CY8 C1  H3  SING N N 33 
A1CY8 C4  H4  SING N N 34 
A1CY8 C5  H5  SING N N 35 
A1CY8 N8  H6  SING N N 36 
A1CY8 C12 H7  SING N N 37 
A1CY8 C13 H8  SING N N 38 
A1CY8 C13 H9  SING N N 39 
A1CY8 C14 H10 SING N N 40 
A1CY8 C14 H11 SING N N 41 
A1CY8 C15 H12 SING N N 42 
A1CY8 C15 H13 SING N N 43 
A1CY8 C16 H14 SING N N 44 
A1CY8 C16 H15 SING N N 45 
A1CY8 C17 H16 SING N N 46 
A1CY8 C17 H17 SING N N 47 
A1CY8 C18 H18 SING N N 48 
A1CY8 C18 H19 SING N N 49 
A1CY8 C20 H20 SING N N 50 
A1CY8 C21 H21 SING N N 51 
A1CY8 C23 H22 SING N N 52 
A1CY8 C24 H23 SING N N 53 
A1CY8 O25 H24 SING N N 54 
A1CY8 C27 H25 SING N N 55 
A1CY8 C27 H26 SING N N 56 
A1CY8 C27 H27 SING N N 57 
# 
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 
A1CY8 SMILES           ACDLabs              14.52   "Oc1ccc(cc1)C1(c2ccc(OC)c(C)c2NC1=O)C1CCCCCC1"                                                                                                          
A1CY8 InChI            InChI                1.06    "InChI=1S/C23H27NO3/c1-15-20(27-2)14-13-19-21(15)24-22(26)23(19,16-7-5-3-4-6-8-16)17-9-11-18(25)12-10-17/h9-14,16,25H,3-8H2,1-2H3,(H,24,26)/t23-/m0/s1" 
A1CY8 InChIKey         InChI                1.06    JLWDEIVDLTXBGE-QHCPKHFHSA-N                                                                                                                             
A1CY8 SMILES_CANONICAL CACTVS               3.385   "COc1ccc2c(NC(=O)[C@@]2(C3CCCCCC3)c4ccc(O)cc4)c1C"                                                                                                      
A1CY8 SMILES           CACTVS               3.385   "COc1ccc2c(NC(=O)[C]2(C3CCCCCC3)c4ccc(O)cc4)c1C"                                                                                                        
A1CY8 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(ccc2c1NC(=O)[C@]2(c3ccc(cc3)O)C4CCCCCC4)OC"                                                                                                       
A1CY8 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(ccc2c1NC(=O)C2(c3ccc(cc3)O)C4CCCCCC4)OC"                                                                                                          
# 
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 
A1CY8 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-3-cycloheptyl-3-(4-hydroxyphenyl)-6-methoxy-7-methyl-1,3-dihydro-2H-indol-2-one" 
A1CY8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-3-cycloheptyl-3-(4-hydroxyphenyl)-6-methoxy-7-methyl-1~{H}-indol-2-one"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CY8 "Create component"   2025-10-24 RCSB 
A1CY8 "Modify coordinates" 2026-06-04 RCSB 
A1CY8 "Initial release"    2026-06-10 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1CY8 
_pdbx_chem_comp_synonyms.name         "(3S)-3-cycloheptyl-3-(4-hydroxyphenyl)-6-methoxy-7-methyl-1,3-dihydro-2H-indol-2-one" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
