data_A1BI6
# 
_chem_comp.id                                    A1BI6 
_chem_comp.name                                  "(3aS,4S,7R,7aS)-3-(2,6-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-methano-1,2-benzoxazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H13 Cl2 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-05 
_chem_comp.pdbx_modified_date                    2025-06-13 
_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                        282.165 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BI6 
_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        9EKS 
_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 
A1BI6 C13 C1  C  0 1 N N S N N N 142.889 144.405 125.051 -1.699 -0.639 0.992  C13 A1BI6 1  
A1BI6 C15 C2  C  0 1 N N N N N N 141.658 144.850 122.934 -3.984 0.258  1.107  C15 A1BI6 2  
A1BI6 C17 C3  C  0 1 N N N N N N 143.050 143.462 123.953 -2.534 -1.103 -0.252 C17 A1BI6 3  
A1BI6 C02 C4  C  0 1 Y N N N N N 145.719 147.292 127.003 2.334  0.823  0.226  C02 A1BI6 4  
A1BI6 C03 C5  C  0 1 Y N N N N N 146.125 147.559 128.300 3.575  0.317  0.560  C03 A1BI6 5  
A1BI6 C04 C6  C  0 1 Y N N N N N 146.387 146.516 129.173 3.794  -1.049 0.548  C04 A1BI6 6  
A1BI6 C05 C7  C  0 1 Y N N N N N 146.243 145.205 128.748 2.775  -1.918 0.202  C05 A1BI6 7  
A1BI6 C06 C8  C  0 1 Y N N N N N 145.836 144.937 127.452 1.529  -1.427 -0.134 C06 A1BI6 8  
A1BI6 C07 C9  C  0 1 Y N N N N N 145.573 145.981 126.579 1.299  -0.049 -0.124 C07 A1BI6 9  
A1BI6 C08 C10 C  0 1 N N N N N N 145.127 145.691 125.147 -0.029 0.484  -0.482 C08 A1BI6 10 
A1BI6 C11 C11 C  0 1 N N S N N N 143.830 145.552 123.156 -2.301 1.289  -0.414 C11 A1BI6 11 
A1BI6 C12 C12 C  0 1 N N S N N N 143.741 145.626 124.663 -1.162 0.734  0.486  C12 A1BI6 12 
A1BI6 C14 C13 C  0 1 N N N N N N 141.425 145.006 124.640 -2.841 -0.289 1.994  C14 A1BI6 13 
A1BI6 C16 C14 C  0 1 N N R N N N 143.031 144.279 122.776 -3.424 0.186  -0.346 C16 A1BI6 14 
A1BI6 N09 N1  N  0 1 N N N N N N 145.983 145.335 124.074 -0.407 0.810  -1.666 N09 A1BI6 15 
A1BI6 O10 O1  O  0 1 N N N N N N 145.276 145.570 122.826 -1.729 1.287  -1.728 O10 A1BI6 16 
A1BI6 CL1 CL1 CL 0 0 N N N N N N 145.382 148.638 125.879 2.059  2.536  0.248  CL1 A1BI6 17 
A1BI6 CL2 CL2 CL 0 0 N N N N N N 145.653 143.246 126.911 0.251  -2.519 -0.568 CL2 A1BI6 18 
A1BI6 H1  H1  H  0 1 N N N N N N 142.977 144.038 126.084 -0.946 -1.339 1.354  H1  A1BI6 19 
A1BI6 H2  H2  H  0 1 N N N N N N 141.590 145.833 122.444 -4.872 -0.367 1.204  H2  A1BI6 20 
A1BI6 H3  H3  H  0 1 N N N N N N 140.907 144.172 122.502 -4.214 1.288  1.378  H3  A1BI6 21 
A1BI6 H4  H4  H  0 1 N N N N N N 142.222 142.738 123.937 -1.911 -1.235 -1.137 H4  A1BI6 22 
A1BI6 H5  H5  H  0 1 N N N N N N 144.006 142.925 124.038 -3.125 -1.994 -0.038 H5  A1BI6 23 
A1BI6 H6  H6  H  0 1 N N N N N N 146.237 148.581 128.631 4.375  0.989  0.831  H6  A1BI6 24 
A1BI6 H7  H7  H  0 1 N N N N N N 146.703 146.724 130.184 4.767  -1.439 0.810  H7  A1BI6 25 
A1BI6 H8  H8  H  0 1 N N N N N N 146.448 144.392 129.428 2.954  -2.983 0.194  H8  A1BI6 26 
A1BI6 H10 H10 H  0 1 N N N N N N 143.335 146.430 122.716 -2.649 2.274  -0.104 H10 A1BI6 27 
A1BI6 H11 H11 H  0 1 N N N N N N 143.203 146.541 124.950 -0.896 1.408  1.300  H11 A1BI6 28 
A1BI6 H12 H12 H  0 1 N N N N N N 141.287 146.050 124.959 -3.167 -1.183 2.525  H12 A1BI6 29 
A1BI6 H13 H13 H  0 1 N N N N N N 140.591 144.394 125.015 -2.509 0.473  2.698  H13 A1BI6 30 
A1BI6 H14 H14 H  0 1 N N N N N N 143.279 143.818 121.809 -4.166 0.215  -1.144 H14 A1BI6 31 
# 
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 
A1BI6 C16 C15 SING N N 1  
A1BI6 C16 C11 SING N N 2  
A1BI6 C16 C17 SING N N 3  
A1BI6 O10 C11 SING N N 4  
A1BI6 O10 N09 SING N N 5  
A1BI6 C15 C14 SING N N 6  
A1BI6 C11 C12 SING N N 7  
A1BI6 C17 C13 SING N N 8  
A1BI6 N09 C08 DOUB N N 9  
A1BI6 C14 C13 SING N N 10 
A1BI6 C12 C13 SING N N 11 
A1BI6 C12 C08 SING N N 12 
A1BI6 C08 C07 SING N N 13 
A1BI6 CL1 C02 SING N N 14 
A1BI6 C07 C02 DOUB Y N 15 
A1BI6 C07 C06 SING Y N 16 
A1BI6 CL2 C06 SING N N 17 
A1BI6 C02 C03 SING Y N 18 
A1BI6 C06 C05 DOUB Y N 19 
A1BI6 C03 C04 DOUB Y N 20 
A1BI6 C05 C04 SING Y N 21 
A1BI6 C13 H1  SING N N 22 
A1BI6 C15 H2  SING N N 23 
A1BI6 C15 H3  SING N N 24 
A1BI6 C17 H4  SING N N 25 
A1BI6 C17 H5  SING N N 26 
A1BI6 C03 H6  SING N N 27 
A1BI6 C04 H7  SING N N 28 
A1BI6 C05 H8  SING N N 29 
A1BI6 C11 H10 SING N N 30 
A1BI6 C12 H11 SING N N 31 
A1BI6 C14 H12 SING N N 32 
A1BI6 C14 H13 SING N N 33 
A1BI6 C16 H14 SING N N 34 
# 
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 
A1BI6 SMILES           ACDLabs              14.52   "Clc1cccc(Cl)c1C1=NOC2C3CC(CC3)C21"                                                                                       
A1BI6 InChI            InChI                1.06    "InChI=1S/C14H13Cl2NO/c15-9-2-1-3-10(16)12(9)13-11-7-4-5-8(6-7)14(11)18-17-13/h1-3,7-8,11,14H,4-6H2/t7-,8+,11-,14-/m0/s1" 
A1BI6 InChIKey         InChI                1.06    NBXVMFMMTKYFQP-CHKXNQEOSA-N                                                                                               
A1BI6 SMILES_CANONICAL CACTVS               3.385   "Clc1cccc(Cl)c1C2=NO[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]23"                                                                    
A1BI6 SMILES           CACTVS               3.385   "Clc1cccc(Cl)c1C2=NO[CH]3[CH]4CC[CH](C4)[CH]23"                                                                           
A1BI6 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(c(c1)Cl)C2=NO[C@@H]3[C@H]2[C@H]4CC[C@@H]3C4)Cl"                                                                   
A1BI6 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(c(c1)Cl)C2=NOC3C2C4CCC3C4)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 
A1BI6 "SYSTEMATIC NAME" ACDLabs              14.52   "(3aS,4S,7R,7aS)-3-(2,6-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-methano-1,2-benzoxazole"         
A1BI6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{R},2~{S},6~{S},7~{S})-5-[2,6-bis(chloranyl)phenyl]-3-oxa-4-azatricyclo[5.2.1.0^{2,6}]dec-4-ene" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BI6 "Create component" 2024-12-05 RCSB 
A1BI6 "Initial release"  2025-06-18 RCSB 
# 
