data_1Y5
# 
_chem_comp.id                                    1Y5 
_chem_comp.name                                  "(1R)-1,2,3,4-tetrahydronaphthalen-1-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-07-31 
_chem_comp.pdbx_modified_date                    2013-08-02 
_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                        147.217 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1Y5 
_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        4HY4 
_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 
1Y5 N32 N32 N 0 1 N N N 20.997 -12.507 -15.174 -1.478 2.174  0.430  N32 1Y5 1  
1Y5 C33 C33 C 0 1 N N R 21.282 -13.916 -14.893 -1.319 0.915  -0.312 C33 1Y5 2  
1Y5 C34 C34 C 0 1 N N N 21.737 -14.643 -16.171 -2.309 -0.116 0.227  C34 1Y5 3  
1Y5 C35 C35 C 0 1 N N N 20.539 -15.145 -16.980 -1.982 -1.475 -0.402 C35 1Y5 4  
1Y5 C36 C36 C 0 1 N N N 19.764 -16.177 -16.143 -0.658 -1.968 0.177  C36 1Y5 5  
1Y5 C37 C37 C 0 1 Y N N 19.352 -15.567 -14.811 0.400  -0.901 0.064  C37 1Y5 6  
1Y5 C38 C38 C 0 1 Y N N 18.238 -16.093 -14.155 1.727  -1.291 0.191  C38 1Y5 7  
1Y5 C39 C39 C 0 1 Y N N 17.821 -15.567 -12.941 2.742  -0.361 0.103  C39 1Y5 8  
1Y5 C40 C40 C 0 1 Y N N 18.523 -14.501 -12.380 2.437  0.970  -0.114 C40 1Y5 9  
1Y5 C41 C41 C 0 1 Y N N 19.635 -13.982 -13.023 1.119  1.358  -0.243 C41 1Y5 10 
1Y5 C42 C42 C 0 1 Y N N 20.065 -14.525 -14.237 0.096  0.423  -0.156 C42 1Y5 11 
1Y5 H36 H36 H 0 1 N N N 20.703 -12.052 -14.333 -0.848 2.880  0.082  H36 1Y5 12 
1Y5 H37 H37 H 0 1 N N N 22.112 -13.965 -14.173 -1.524 1.092  -1.367 H37 1Y5 13 
1Y5 H38 H38 H 0 1 N N N 22.365 -15.501 -15.891 -2.216 -0.182 1.311  H38 1Y5 14 
1Y5 H39 H39 H 0 1 N N N 22.322 -13.947 -16.791 -3.325 0.177  -0.037 H39 1Y5 15 
1Y5 H40 H40 H 0 1 N N N 19.880 -14.299 -17.225 -2.773 -2.187 -0.169 H40 1Y5 16 
1Y5 H41 H41 H 0 1 N N N 20.893 -15.615 -17.909 -1.892 -1.367 -1.483 H41 1Y5 17 
1Y5 H42 H42 H 0 1 N N N 18.865 -16.490 -16.693 -0.799 -2.225 1.227  H42 1Y5 18 
1Y5 H43 H43 H 0 1 N N N 20.405 -17.052 -15.960 -0.334 -2.854 -0.369 H43 1Y5 19 
1Y5 H44 H44 H 0 1 N N N 17.696 -16.916 -14.596 1.966  -2.330 0.361  H44 1Y5 20 
1Y5 H45 H45 H 0 1 N N N 16.961 -15.979 -12.435 3.772  -0.672 0.203  H45 1Y5 21 
1Y5 H46 H46 H 0 1 N N N 18.199 -14.078 -11.441 3.227  1.703  -0.183 H46 1Y5 22 
1Y5 H47 H47 H 0 1 N N N 20.172 -13.154 -12.584 0.882  2.398  -0.413 H47 1Y5 23 
1Y5 H2  H2  H 0 1 N Y N 21.823 -12.063 -15.522 -2.434 2.494  0.397  H2  1Y5 24 
# 
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 
1Y5 C35 C34 SING N N 1  
1Y5 C35 C36 SING N N 2  
1Y5 C34 C33 SING N N 3  
1Y5 C36 C37 SING N N 4  
1Y5 N32 C33 SING N N 5  
1Y5 C33 C42 SING N N 6  
1Y5 C37 C42 DOUB Y N 7  
1Y5 C37 C38 SING Y N 8  
1Y5 C42 C41 SING Y N 9  
1Y5 C38 C39 DOUB Y N 10 
1Y5 C41 C40 DOUB Y N 11 
1Y5 C39 C40 SING Y N 12 
1Y5 N32 H36 SING N N 13 
1Y5 C33 H37 SING N N 14 
1Y5 C34 H38 SING N N 15 
1Y5 C34 H39 SING N N 16 
1Y5 C35 H40 SING N N 17 
1Y5 C35 H41 SING N N 18 
1Y5 C36 H42 SING N N 19 
1Y5 C36 H43 SING N N 20 
1Y5 C38 H44 SING N N 21 
1Y5 C39 H45 SING N N 22 
1Y5 C40 H46 SING N N 23 
1Y5 C41 H47 SING N N 24 
1Y5 N32 H2  SING N N 25 
# 
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 
1Y5 SMILES           ACDLabs              12.01 "c1ccc2c(c1)CCCC2N"                                                                 
1Y5 InChI            InChI                1.03  "InChI=1S/C10H13N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7,11H2/t10-/m1/s1" 
1Y5 InChIKey         InChI                1.03  JRZGPXSSNPTNMA-SNVBAGLBSA-N                                                         
1Y5 SMILES_CANONICAL CACTVS               3.385 "N[C@@H]1CCCc2ccccc12"                                                              
1Y5 SMILES           CACTVS               3.385 "N[CH]1CCCc2ccccc12"                                                                
1Y5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)CCC[C@H]2N"                                                             
1Y5 SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)CCCC2N"                                                                 
# 
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 
1Y5 "SYSTEMATIC NAME" ACDLabs              12.01 "(1R)-1,2,3,4-tetrahydronaphthalen-1-amine" 
1Y5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R)-1,2,3,4-tetrahydronaphthalen-1-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1Y5 "Create component" 2013-07-31 RCSB 
1Y5 "Initial release"  2013-08-07 RCSB 
# 
