data_NY5
#

_chem_comp.id                                   NY5
_chem_comp.name                                 "5,6,7,8-tetrahydronaphthalene-2-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H12 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-01-08
_chem_comp.pdbx_modified_date                   2021-01-22
_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                       176.212
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NY5
_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       6TUU
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
NY5  C1   C1   C  0  1  Y  N  N  -13.064  24.670  -0.719   0.235  -1.784   0.058  C1   NY5   1  
NY5  C2   C2   C  0  1  Y  N  N  -11.673  24.531  -0.804   1.226  -0.809   0.032  C2   NY5   2  
NY5  C3   C3   C  0  1  Y  N  N  -10.953  25.316  -1.789   0.878   0.524  -0.014  C3   NY5   3  
NY5  C4   C4   C  0  1  Y  N  N  -11.636  26.204  -2.631  -0.460   0.887  -0.027  C4   NY5   4  
NY5  C5   C5   C  0  1  Y  N  N  -13.025  26.319  -2.509  -1.456  -0.087   0.001  C5   NY5   5  
NY5  C6   C6   C  0  1  N  N  N  -13.805  27.224  -3.448  -2.880   0.304  -0.014  C6   NY5   6  
NY5  C10  C7   C  0  1  N  N  N  -10.930  23.644   0.197   2.661  -1.270   0.059  C10  NY5   7  
NY5  O1   O1   O  0  1  N  N  N  -13.660  27.027  -4.683  -3.188   1.478  -0.050  O1   NY5   8  
NY5  O    O2   O  0  1  N  N  N  -14.538  28.075  -2.907  -3.839  -0.643   0.013  O    NY5   9  
NY5  C    C8   C  0  1  Y  N  N  -13.726  25.570  -1.559  -1.096  -1.436   0.037  C    NY5  10  
NY5  C7   C9   C  0  1  N  N  N   -9.478  25.199  -1.904   1.902   1.628  -0.061  C7   NY5  11  
NY5  C8   C10  C  0  1  N  N  N   -8.803  24.665  -0.672   3.268   1.114   0.387  C8   NY5  12  
NY5  C9   C11  C  0  1  N  N  N   -9.481  23.391  -0.226   3.592  -0.155  -0.410  C9   NY5  13  
NY5  H1   H1   H  0  1  N  N  N  -13.624  24.083  -0.006   0.513  -2.827   0.091  H1   NY5  14  
NY5  H2   H2   H  0  1  N  N  N  -11.099  26.790  -3.362  -0.732   1.932  -0.054  H2   NY5  15  
NY5  H9   H3   H  0  1  N  N  N  -10.932  24.139   1.179   2.927  -1.557   1.077  H9   NY5  16  
NY5  H10  H4   H  0  1  N  N  N  -11.452  22.679   0.272   2.773  -2.132  -0.598  H10  NY5  17  
NY5  H11  H5   H  0  1  N  N  N  -14.991  28.575  -3.576  -4.757  -0.338   0.002  H11  NY5  18  
NY5  H    H6   H  0  1  N  N  N  -14.796  25.689  -1.473  -1.858  -2.201   0.056  H    NY5  19  
NY5  H4   H7   H  0  1  N  N  N   -9.250  24.524  -2.742   1.977   2.006  -1.081  H4   NY5  20  
NY5  H3   H8   H  0  1  N  N  N   -9.068  26.198  -2.116   1.588   2.437   0.599  H3   NY5  21  
NY5  H5   H9   H  0  1  N  N  N   -7.746  24.457  -0.896   4.027   1.872   0.195  H5   NY5  22  
NY5  H6   H10  H  0  1  N  N  N   -8.867  25.413   0.132   3.242   0.881   1.452  H6   NY5  23  
NY5  H8   H11  H  0  1  N  N  N   -9.472  22.671  -1.058   4.629  -0.444  -0.234  H8   NY5  24  
NY5  H7   H12  H  0  1  N  N  N   -8.928  22.972   0.627   3.438   0.030  -1.473  H7   NY5  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
NY5  O1   C6   DOUB  N  N   1  
NY5  C6   O    SING  N  N   2  
NY5  C6   C5   SING  N  N   3  
NY5  C4   C5   DOUB  Y  N   4  
NY5  C4   C3   SING  Y  N   5  
NY5  C5   C    SING  Y  N   6  
NY5  C7   C3   SING  N  N   7  
NY5  C7   C8   SING  N  N   8  
NY5  C3   C2   DOUB  Y  N   9  
NY5  C    C1   DOUB  Y  N  10  
NY5  C2   C1   SING  Y  N  11  
NY5  C2   C10  SING  N  N  12  
NY5  C8   C9   SING  N  N  13  
NY5  C9   C10  SING  N  N  14  
NY5  C1   H1   SING  N  N  15  
NY5  C4   H2   SING  N  N  16  
NY5  C10  H9   SING  N  N  17  
NY5  C10  H10  SING  N  N  18  
NY5  O    H11  SING  N  N  19  
NY5  C    H    SING  N  N  20  
NY5  C7   H4   SING  N  N  21  
NY5  C7   H3   SING  N  N  22  
NY5  C8   H5   SING  N  N  23  
NY5  C8   H6   SING  N  N  24  
NY5  C9   H8   SING  N  N  25  
NY5  C9   H7   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
NY5  InChI             InChI                 1.03   "InChI=1S/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,12,13)"  
NY5  InChIKey          InChI                 1.03   RSWXAGBBPCRION-UHFFFAOYSA-N  
NY5  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)c1ccc2CCCCc2c1"  
NY5  SMILES            CACTVS                3.385  "OC(=O)c1ccc2CCCCc2c1"  
NY5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc2c(cc1C(=O)O)CCCC2"  
NY5  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc2c(cc1C(=O)O)CCCC2"  
#
_pdbx_chem_comp_identifier.comp_id          NY5
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "5,6,7,8-tetrahydronaphthalene-2-carboxylic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NY5  "Create component"  2020-01-08  PDBE  
NY5  "Initial release"   2021-01-27  RCSB  
##
