data_TN1
# 
_chem_comp.id                                    TN1 
_chem_comp.name                                  5,6,7,8-TETRAHYDRONAPHTHALEN-1-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-03-04 
_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                        148.202 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TN1 
_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        1YSG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
TN1 C1  C1  C 0 1 Y N N 10.890 -0.329 -4.094 0.045  0.391  0.028  C1  TN1 1  
TN1 C2  C2  C 0 1 Y N N 12.206 -0.105 -3.698 1.396  0.731  0.044  C2  TN1 2  
TN1 C3  C3  C 0 1 Y N N 13.242 -0.098 -4.637 2.368  -0.256 0.015  C3  TN1 3  
TN1 C4  C4  C 0 1 Y N N 12.970 -0.314 -5.984 1.993  -1.584 -0.035 C4  TN1 4  
TN1 C5  C5  C 0 1 Y N N 11.662 -0.539 -6.392 0.655  -1.920 -0.059 C5  TN1 5  
TN1 C6  C6  C 0 1 Y N N 10.655 -0.544 -5.461 -0.323 -0.934 -0.031 C6  TN1 6  
TN1 C7  C7  C 0 1 N N N 9.207  -0.785 -5.852 -1.764 -1.374 -0.067 C7  TN1 7  
TN1 C8  C8  C 0 1 N N N 8.189  -0.022 -4.999 -2.682 -0.245 0.396  C8  TN1 8  
TN1 C9  C9  C 0 1 N N N 8.329  -0.384 -3.497 -2.332 1.019  -0.398 C9  TN1 9  
TN1 C10 C10 C 0 1 N N N 9.790  -0.331 -3.057 -0.961 1.512  0.062  C10 TN1 10 
TN1 O11 O11 O 0 1 N N N 12.534 0.111  -2.404 1.763  2.038  0.094  O11 TN1 11 
TN1 HG  HG  H 0 1 N N N 14.263 0.076  -4.329 3.414  0.013  0.032  HG  TN1 12 
TN1 HF  HF  H 0 1 N N N 13.769 -0.308 -6.712 2.746  -2.359 -0.056 HF  TN1 13 
TN1 HE  HE  H 0 1 N N N 11.435 -0.709 -7.435 0.365  -2.959 -0.100 HE  TN1 14 
TN1 HD1 HD1 H 0 1 N N N 9.005  -1.866 -5.785 -2.028 -1.657 -1.086 HD1 TN1 15 
TN1 HD2 HD2 H 0 1 N N N 9.082  -0.510 -6.910 -1.893 -2.235 0.589  HD2 TN1 16 
TN1 HC1 HC1 H 0 1 N N N 8.325  1.059  -5.103 -3.721 -0.518 0.212  HC1 TN1 17 
TN1 HC2 HC2 H 0 1 N N N 7.166  -0.256 -5.311 -2.533 -0.064 1.460  HC2 TN1 18 
TN1 HB1 HB1 H 0 1 N N N 7.720  0.314  -2.918 -2.301 0.788  -1.462 HB1 TN1 19 
TN1 HB2 HB2 H 0 1 N N N 7.914  -1.387 -3.350 -3.080 1.789  -0.210 HB2 TN1 20 
TN1 HA1 HA1 H 0 1 N N N 10.009 -1.189 -2.404 -0.629 2.316  -0.595 HA1 TN1 21 
TN1 HA2 HA2 H 0 1 N N N 9.960  0.573  -2.452 -1.038 1.890  1.081  HA2 TN1 22 
TN1 HH  HH  H 0 1 N N N 13.380 -0.075 -2.020 1.845  2.340  -0.821 HH  TN1 23 
# 
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 
TN1 C1  C2  DOUB Y N 1  
TN1 C1  C6  SING Y N 2  
TN1 C1  C10 SING N N 3  
TN1 C2  C3  SING Y N 4  
TN1 C2  O11 SING N N 5  
TN1 C3  C4  DOUB Y N 6  
TN1 C3  HG  SING N N 7  
TN1 C4  C5  SING Y N 8  
TN1 C4  HF  SING N N 9  
TN1 C5  C6  DOUB Y N 10 
TN1 C5  HE  SING N N 11 
TN1 C6  C7  SING N N 12 
TN1 C7  C8  SING N N 13 
TN1 C7  HD1 SING N N 14 
TN1 C7  HD2 SING N N 15 
TN1 C8  C9  SING N N 16 
TN1 C8  HC1 SING N N 17 
TN1 C8  HC2 SING N N 18 
TN1 C9  C10 SING N N 19 
TN1 C9  HB1 SING N N 20 
TN1 C9  HB2 SING N N 21 
TN1 C10 HA1 SING N N 22 
TN1 C10 HA2 SING N N 23 
TN1 O11 HH  SING N N 24 
# 
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 
TN1 SMILES           ACDLabs              10.04 Oc1cccc2c1CCCC2                                                       
TN1 SMILES_CANONICAL CACTVS               3.341 Oc1cccc2CCCCc12                                                       
TN1 SMILES           CACTVS               3.341 Oc1cccc2CCCCc12                                                       
TN1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(c(c1)O)CCCC2"                                                 
TN1 SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc2c(c(c1)O)CCCC2"                                                 
TN1 InChI            InChI                1.03  "InChI=1S/C10H12O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7,11H,1-2,4,6H2" 
TN1 InChIKey         InChI                1.03  SCWNNOCLLOHZIG-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 
TN1 "SYSTEMATIC NAME" ACDLabs              10.04 5,6,7,8-tetrahydronaphthalen-1-ol 
TN1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5,6,7,8-tetrahydronaphthalen-1-ol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TN1 "Create component"  2005-03-04 EBI  
TN1 "Modify descriptor" 2011-06-04 RCSB 
# 
