data_EPT
# 
_chem_comp.id                                    EPT 
_chem_comp.name                                  HEPTANYL-P-PHENOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H20 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        192.297 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EPT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1AHZ 
_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 
EPT C1   C1   C 0 1 Y N N 116.678 54.800 70.780 0.007  -0.641 -1.748 C1   EPT 1  
EPT C2   C2   C 0 1 Y N N 116.016 55.924 70.442 1.202  -0.355 -2.382 C2   EPT 2  
EPT C3   C3   C 0 1 Y N N 114.987 55.973 69.524 1.198  0.191  -3.651 C3   EPT 3  
EPT C4   C4   C 0 1 Y N N 114.576 54.745 68.960 -0.004 0.452  -4.289 C4   EPT 4  
EPT C5   C5   C 0 1 Y N N 115.237 53.640 69.277 -1.202 0.164  -3.651 C5   EPT 5  
EPT C6   C6   C 0 1 Y N N 116.280 53.596 70.214 -1.193 -0.386 -2.385 C6   EPT 6  
EPT C7   C7   C 0 1 N N N 117.754 54.846 71.799 0.013  -1.236 -0.364 C7   EPT 7  
EPT C8   C8   C 0 1 N N N 118.518 53.612 71.723 0.001  -0.113 0.674  C8   EPT 8  
EPT C9   C9   C 0 1 N N N 119.393 53.728 72.975 0.007  -0.718 2.079  C9   EPT 9  
EPT C10  C10  C 0 1 N N N 120.378 52.523 73.118 -0.004 0.405  3.118  C10  EPT 10 
EPT C11  C11  C 0 1 N N N 120.707 51.871 71.743 0.002  -0.199 4.523  C11  EPT 11 
EPT C12  C12  C 0 1 N N N 122.077 51.207 71.790 -0.010 0.923  5.562  C12  EPT 12 
EPT C13  C13  C 0 1 N N N 122.861 51.581 70.491 -0.003 0.318  6.967  C13  EPT 13 
EPT O4   O4   O 0 1 N N N 113.550 54.685 68.042 -0.010 0.990  -5.538 O4   EPT 14 
EPT H2   H2   H 0 1 N N N 116.333 56.853 70.943 2.138  -0.559 -1.885 H2   EPT 15 
EPT H3   H3   H 0 1 N N N 114.520 56.936 69.257 2.132  0.415  -4.145 H3   EPT 16 
EPT H5   H5   H 0 1 N N N 114.909 52.730 68.745 -2.140 0.367  -4.146 H5   EPT 17 
EPT H6   H6   H 0 1 N N N 116.769 52.648 70.495 -2.126 -0.611 -1.888 H6   EPT 18 
EPT H71  1H7  H 0 1 N N N 118.395 55.752 71.701 0.910  -1.842 -0.233 H71  EPT 19 
EPT H72  2H7  H 0 1 N N N 117.363 55.044 72.824 -0.869 -1.862 -0.233 H72  EPT 20 
EPT H81  1H8  H 0 1 N N N 117.912 52.678 71.647 -0.895 0.492  0.543  H81  EPT 21 
EPT H82  2H8  H 0 1 N N N 119.069 53.449 70.767 0.884  0.511  0.543  H82  EPT 22 
EPT H91  1H9  H 0 1 N N N 119.938 54.700 72.998 0.904  -1.324 2.210  H91  EPT 23 
EPT H92  2H9  H 0 1 N N N 118.771 53.852 73.892 -0.875 -1.343 2.210  H92  EPT 24 
EPT H101 1H10 H 0 0 N N N 121.307 52.822 73.656 -0.901 1.011  2.987  H101 EPT 25 
EPT H102 2H10 H 0 0 N N N 119.990 51.767 73.841 0.878  1.030  2.987  H102 EPT 26 
EPT H111 1H11 H 0 0 N N N 119.911 51.161 71.417 0.898  -0.805 4.654  H111 EPT 27 
EPT H112 2H11 H 0 0 N N N 120.627 52.602 70.905 -0.881 -0.824 4.654  H112 EPT 28 
EPT H121 1H12 H 0 0 N N N 122.642 51.460 72.717 -0.906 1.529  5.431  H121 EPT 29 
EPT H122 2H12 H 0 0 N N N 122.011 50.104 71.946 0.873  1.548  5.431  H122 EPT 30 
EPT H131 1H13 H 0 0 N N N 123.863 51.094 70.525 -0.012 1.119  7.707  H131 EPT 31 
EPT H132 2H13 H 0 0 N N N 122.295 51.327 69.564 -0.886 -0.306 7.098  H132 EPT 32 
EPT H133 3H13 H 0 0 N N N 122.926 52.683 70.335 0.893  -0.287 7.098  H133 EPT 33 
EPT HO4  HO4  H 0 1 N N N 113.273 53.859 67.662 -0.002 0.250  -6.160 HO4  EPT 34 
# 
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 
EPT C1  C2   DOUB Y N 1  
EPT C1  C6   SING Y N 2  
EPT C1  C7   SING N N 3  
EPT C2  C3   SING Y N 4  
EPT C2  H2   SING N N 5  
EPT C3  C4   DOUB Y N 6  
EPT C3  H3   SING N N 7  
EPT C4  C5   SING Y N 8  
EPT C4  O4   SING N N 9  
EPT C5  C6   DOUB Y N 10 
EPT C5  H5   SING N N 11 
EPT C6  H6   SING N N 12 
EPT C7  C8   SING N N 13 
EPT C7  H71  SING N N 14 
EPT C7  H72  SING N N 15 
EPT C8  C9   SING N N 16 
EPT C8  H81  SING N N 17 
EPT C8  H82  SING N N 18 
EPT C9  C10  SING N N 19 
EPT C9  H91  SING N N 20 
EPT C9  H92  SING N N 21 
EPT C10 C11  SING N N 22 
EPT C10 H101 SING N N 23 
EPT C10 H102 SING N N 24 
EPT C11 C12  SING N N 25 
EPT C11 H111 SING N N 26 
EPT C11 H112 SING N N 27 
EPT C12 C13  SING N N 28 
EPT C12 H121 SING N N 29 
EPT C12 H122 SING N N 30 
EPT C13 H131 SING N N 31 
EPT C13 H132 SING N N 32 
EPT C13 H133 SING N N 33 
EPT O4  HO4  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 
EPT SMILES           ACDLabs              10.04 "Oc1ccc(cc1)CCCCCCC"                                                        
EPT SMILES_CANONICAL CACTVS               3.341 "CCCCCCCc1ccc(O)cc1"                                                        
EPT SMILES           CACTVS               3.341 "CCCCCCCc1ccc(O)cc1"                                                        
EPT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCc1ccc(cc1)O"                                                        
EPT SMILES           "OpenEye OEToolkits" 1.5.0 "CCCCCCCc1ccc(cc1)O"                                                        
EPT InChI            InChI                1.03  "InChI=1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3" 
EPT InChIKey         InChI                1.03  KNDDEFBFJLKPFE-UHFFFAOYSA-N                                                 
# 
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 
EPT "SYSTEMATIC NAME" ACDLabs              10.04 4-heptylphenol 
EPT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-heptylphenol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EPT "Create component"  1999-07-08 RCSB 
EPT "Modify descriptor" 2011-06-04 RCSB 
# 
