data_CTL
# 
_chem_comp.id                                    CTL 
_chem_comp.name                                  CIS-(1R,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "CIS-(1R,2S)-1-HYDROXY-2-AMINO-1,2,3,4 TETRAHYDRONAPHTHALENE, CIS-(1R,2S)-2-AMINO-1-TETRALOL" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-08-12 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        163.216 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CTL 
_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        2AN3 
_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 
CTL C1   C1   C 0 1 N N R 28.880 43.843 19.583 0.969  -0.946 0.240  C1   CTL 1  
CTL C2   C2   C 0 1 N N S 29.095 45.308 19.978 1.912  0.216  0.548  C2   CTL 2  
CTL C3   C3   C 0 1 N N N 30.020 45.995 18.972 1.625  1.348  -0.446 C3   CTL 3  
CTL C4   C4   C 0 1 N N N 29.335 46.072 17.606 0.260  1.946  -0.114 C4   CTL 4  
CTL C5   C5   C 0 1 Y N N 28.702 44.739 17.191 -0.782 0.863  -0.010 C5   CTL 5  
CTL C10  C10  C 0 1 Y N N 28.322 44.572 15.862 -2.117 1.239  -0.089 C10  CTL 6  
CTL C6   C6   C 0 1 Y N N 28.459 43.724 18.115 -0.456 -0.464 0.160  C6   CTL 7  
CTL C7   C7   C 0 1 Y N N 27.835 42.549 17.700 -1.466 -1.413 0.257  C7   CTL 8  
CTL C8   C8   C 0 1 Y N N 27.454 42.384 16.372 -2.791 -1.037 0.180  C8   CTL 9  
CTL C9   C9   C 0 1 Y N N 27.699 43.398 15.451 -3.118 0.295  0.005  C9   CTL 10 
CTL O11  O11  O 0 1 N N N 30.101 43.121 19.767 1.338  -1.533 -1.009 O11  CTL 11 
CTL N12  N12  N 0 1 N N N 29.690 45.363 21.321 3.305  -0.227 0.405  N12  CTL 12 
CTL H1   H1   H 0 1 N N N 28.082 43.429 20.217 1.051  -1.695 1.028  H1   CTL 13 
CTL H2   H2   H 0 1 N N N 28.127 45.831 19.980 1.741  0.568  1.565  H2   CTL 14 
CTL H31  1H3  H 0 1 N N N 30.950 45.416 18.880 2.394  2.116  -0.358 H31  CTL 15 
CTL H32  2H3  H 0 1 N N N 30.249 47.012 19.323 1.616  0.952  -1.461 H32  CTL 16 
CTL H41  1H4  H 0 1 N N N 30.102 46.327 16.860 0.321  2.478  0.835  H41  CTL 17 
CTL H42  2H4  H 0 1 N N N 28.543 46.833 17.656 -0.027 2.645  -0.900 H42  CTL 18 
CTL H10  H10  H 0 1 N N N 28.512 45.358 15.146 -2.373 2.279  -0.225 H10  CTL 19 
CTL H7   H7   H 0 1 N N N 27.646 41.761 18.414 -1.212 -2.454 0.395  H7   CTL 20 
CTL H8   H8   H 0 1 N N N 26.970 41.472 16.057 -3.571 -1.781 0.256  H8   CTL 21 
CTL H9   H9   H 0 1 N N N 27.406 43.274 14.419 -4.153 0.595  -0.058 H9   CTL 22 
CTL H11  H11  H 0 1 N N N 30.505 42.961 18.922 0.733  -2.271 -1.161 H11  CTL 23 
CTL H121 1H12 H 0 0 N N N 29.381 46.191 21.788 3.886  0.573  0.609  H121 CTL 24 
CTL H122 2H12 H 0 0 N N N 30.687 45.375 21.244 3.472  -0.900 1.138  H122 CTL 25 
# 
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 
CTL C1  C2   SING N N 1  
CTL C1  C6   SING N N 2  
CTL C1  O11  SING N N 3  
CTL C1  H1   SING N N 4  
CTL C2  C3   SING N N 5  
CTL C2  N12  SING N N 6  
CTL C2  H2   SING N N 7  
CTL C3  C4   SING N N 8  
CTL C3  H31  SING N N 9  
CTL C3  H32  SING N N 10 
CTL C4  C5   SING N N 11 
CTL C4  H41  SING N N 12 
CTL C4  H42  SING N N 13 
CTL C5  C10  DOUB Y N 14 
CTL C5  C6   SING Y N 15 
CTL C10 C9   SING Y N 16 
CTL C10 H10  SING N N 17 
CTL C6  C7   DOUB Y N 18 
CTL C7  C8   SING Y N 19 
CTL C7  H7   SING N N 20 
CTL C8  C9   DOUB Y N 21 
CTL C8  H8   SING N N 22 
CTL C9  H9   SING N N 23 
CTL O11 H11  SING N N 24 
CTL N12 H121 SING N N 25 
CTL N12 H122 SING N N 26 
# 
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 
CTL SMILES           ACDLabs              10.04 OC2c1ccccc1CCC2N                                                                      
CTL InChI            InChI                1.02b InChI=1/C10H13NO/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-4,9-10,12H,5-6,11H2/t9-,10+/m0/s1 
CTL InChIKey         InChI                1.02b IIMSEFZOOYSTDO-VHSXEESVBI                                                             
CTL SMILES_CANONICAL CACTVS               3.341 N[C@H]1CCc2ccccc2[C@H]1O                                                              
CTL SMILES           CACTVS               3.341 N[CH]1CCc2ccccc2[CH]1O                                                                
CTL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)CC[C@@H]([C@@H]2O)N                                                        
CTL SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)CCC(C2O)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 
CTL "SYSTEMATIC NAME" ACDLabs              10.04 (1R,2S)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol 
CTL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1R,2S)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol 
# 
