data_GHI
# 
_chem_comp.id                                    GHI 
_chem_comp.name                                  "(1S,4S,6R)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H16 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "-(-) limonene oxide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-12-21 
_chem_comp.pdbx_modified_date                    2023-01-20 
_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                        152.233 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GHI 
_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        7T9D 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
GHI C2  C1  C 0 1 N N N 6.809 -2.776 14.996 -3.198 0.289  1.077  C2  GHI 1  
GHI C1  C2  C 0 1 N N N 6.513 -2.002 13.943 -2.371 0.017  0.098  C1  GHI 2  
GHI C   C3  C 0 1 N N N 7.185 -0.818 13.645 -2.908 -0.352 -1.261 C   GHI 3  
GHI C3  C4  C 0 1 N N S 5.426 -2.319 12.955 -0.883 0.074  0.331  C3  GHI 4  
GHI C9  C5  C 0 1 N N N 4.073 -1.669 13.253 -0.257 1.108  -0.605 C9  GHI 5  
GHI C8  C6  C 0 1 N N R 3.163 -1.986 12.089 1.259  1.091  -0.479 C8  GHI 6  
GHI O   O1  O 0 1 N N N 3.719 -1.713 10.780 1.867  1.054  0.804  O   GHI 7  
GHI C6  C7  C 0 1 N N S 3.455 -3.095 11.163 1.962  -0.147 0.056  C6  GHI 8  
GHI C7  C8  C 0 1 N N N 2.362 -3.737 10.343 3.324  -0.498 -0.546 C7  GHI 9  
GHI C5  C9  C 0 1 N N N 4.703 -3.934 11.367 1.154  -1.327 0.588  C5  GHI 10 
GHI C4  C10 C 0 1 N N N 5.256 -3.776 12.771 -0.264 -1.296 0.032  C4  GHI 11 
GHI H1  H1  H 0 1 N N N 7.606 -2.493 15.667 -4.264 0.249  0.910  H1  GHI 12 
GHI H2  H2  H 0 1 N N N 6.250 -3.683 15.173 -2.813 0.549  2.052  H2  GHI 13 
GHI H3  H3  H 0 1 N N N 7.966 -0.639 14.399 -3.032 0.551  -1.860 H3  GHI 14 
GHI H4  H4  H 0 1 N N N 7.648 -0.900 12.651 -2.208 -1.024 -1.758 H4  GHI 15 
GHI H5  H5  H 0 1 N N N 6.472 0.019  13.650 -3.871 -0.849 -1.149 H5  GHI 16 
GHI H6  H6  H 0 1 N N N 5.755 -1.913 11.987 -0.685 0.350  1.366  H6  GHI 17 
GHI H7  H7  H 0 1 N N N 4.191 -0.580 13.354 -0.535 0.878  -1.633 H7  GHI 18 
GHI H8  H8  H 0 1 N N N 3.653 -2.080 14.183 -0.627 2.099  -0.345 H8  GHI 19 
GHI H9  H9  H 0 1 N N N 2.101 -1.742 12.237 1.789  1.652  -1.249 H9  GHI 20 
GHI H10 H10 H 0 1 N N N 2.211 -4.774 10.679 3.731  -1.372 -0.039 H10 GHI 21 
GHI H11 H11 H 0 1 N N N 1.427 -3.171 10.471 3.207  -0.715 -1.608 H11 GHI 22 
GHI H12 H12 H 0 1 N N N 2.650 -3.734 9.281  4.005  0.345  -0.421 H12 GHI 23 
GHI H13 H13 H 0 1 N N N 4.454 -4.992 11.198 1.639  -2.259 0.297  H13 GHI 24 
GHI H14 H14 H 0 1 N N N 5.469 -3.617 10.644 1.106  -1.272 1.676  H14 GHI 25 
GHI H15 H15 H 0 1 N N N 4.550 -4.179 13.512 -0.857 -2.083 0.497  H15 GHI 26 
GHI H16 H16 H 0 1 N N N 6.222 -4.293 12.866 -0.236 -1.444 -1.048 H16 GHI 27 
# 
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 
GHI C7 C6  SING N N 1  
GHI O  C6  SING N N 2  
GHI O  C8  SING N N 3  
GHI C6 C5  SING N N 4  
GHI C6 C8  SING N N 5  
GHI C5 C4  SING N N 6  
GHI C8 C9  SING N N 7  
GHI C4 C3  SING N N 8  
GHI C3 C9  SING N N 9  
GHI C3 C1  SING N N 10 
GHI C  C1  SING N N 11 
GHI C1 C2  DOUB N N 12 
GHI C2 H1  SING N N 13 
GHI C2 H2  SING N N 14 
GHI C  H3  SING N N 15 
GHI C  H4  SING N N 16 
GHI C  H5  SING N N 17 
GHI C3 H6  SING N N 18 
GHI C9 H7  SING N N 19 
GHI C9 H8  SING N N 20 
GHI C8 H9  SING N N 21 
GHI C7 H10 SING N N 22 
GHI C7 H11 SING N N 23 
GHI C7 H12 SING N N 24 
GHI C5 H13 SING N N 25 
GHI C5 H14 SING N N 26 
GHI C4 H15 SING N N 27 
GHI C4 H16 SING N N 28 
# 
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 
GHI SMILES           ACDLabs              12.01 "CC12CCC(CC2O1)C(=C)C"                                                                
GHI InChI            InChI                1.03  "InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m0/s1" 
GHI InChIKey         InChI                1.03  CCEFMUBVSUDRLG-AEJSXWLSSA-N                                                           
GHI SMILES_CANONICAL CACTVS               3.385 "CC(=C)[C@H]1CC[C@]2(C)O[C@@H]2C1"                                                    
GHI SMILES           CACTVS               3.385 "CC(=C)[CH]1CC[C]2(C)O[CH]2C1"                                                        
GHI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=C)[C@H]1CC[C@]2([C@@H](C1)O2)C"                                                  
GHI SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=C)C1CCC2(C(C1)O2)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 
GHI "SYSTEMATIC NAME" ACDLabs              12.01 "(1S,4S,6R)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane"        
GHI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S},4~{S},6~{R})-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GHI "Create component" 2021-12-21 RCSB 
GHI "Initial release"  2023-01-25 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      GHI 
_pdbx_chem_comp_synonyms.name         "-(-) limonene oxide" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
