data_2NA
#

_chem_comp.id                                   2NA
_chem_comp.name                                 naphthalen-2-ylmethanol
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H10 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        Naphthalenemethanol
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2008-09-10
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       158.196
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    2NA
_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       ?
_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
2NA  C1    C1    C  0  1  Y  N  N  71.220  39.218  76.999   0.643  -0.576  -0.115  C1    2NA   1  
2NA  C2    C2    C  0  1  Y  N  N  70.495  38.086  76.499  -0.709  -0.924  -0.273  C2    2NA   2  
2NA  C3    C3    C  0  1  Y  N  N  68.946  37.993  76.717  -1.656   0.053  -0.301  C3    2NA   3  
2NA  C4    C4    C  0  1  Y  N  N  68.272  39.042  77.420  -1.307   1.396  -0.176  C4    2NA   4  
2NA  C5    C5    C  0  1  Y  N  N  68.952  40.159  77.915  -0.007   1.770  -0.023  C5    2NA   5  
2NA  C6    C6    C  0  1  Y  N  N  70.490  40.286  77.712   0.999   0.790   0.012  C6    2NA   6  
2NA  C7    C7    C  0  1  Y  N  N  71.217  41.420  78.207   2.352   1.138   0.170  C7    2NA   7  
2NA  C8    C8    C  0  1  Y  N  N  72.737  41.474  77.978   3.299   0.162   0.199  C8    2NA   8  
2NA  C9    C9    C  0  1  Y  N  N  73.380  40.417  77.290   2.949  -1.182   0.074  C9    2NA   9  
2NA  C30   C30   C  0  1  Y  N  N  72.658  39.321  76.810   1.650  -1.556  -0.076  C30   2NA  10  
2NA  C31   C31   C  0  1  N  N  N  68.146  36.854  76.038  -3.106  -0.324  -0.470  C31   2NA  11  
2NA  O31   O31   O  0  1  N  N  N  67.561  37.267  74.769  -3.697  -0.533   0.814  O31   2NA  12  
2NA  H2    H2    H  0  1  N  N  N  71.016  37.299  75.973  -0.995  -1.960  -0.372  H2    2NA  13  
2NA  H4    H4    H  0  1  N  N  N  67.205  38.968  77.573  -2.078   2.151  -0.202  H4    2NA  14  
2NA  H5    H5    H  0  1  N  N  N  68.410  40.933  78.438   0.249   2.815   0.072  H5    2NA  15  
2NA  H7    H7    H  0  1  N  N  N  70.708  42.217  78.728   2.638   2.175   0.269  H7    2NA  16  
2NA  H8    H8    H  0  1  N  N  N  73.311  42.314  78.340   4.338   0.432   0.321  H8    2NA  17  
2NA  H9    H9    H  0  1  N  N  N  74.448  40.458  77.133   3.721  -1.937   0.100  H9    2NA  18  
2NA  H30   H30   H  0  1  N  N  N  73.180  38.533  76.287   1.393  -2.601  -0.167  H30   2NA  19  
2NA  H31   H31   H  0  1  N  N  N  68.828  36.012  75.850  -3.632   0.480  -0.986  H31   2NA  20  
2NA  H31A  H31A  H  0  0  N  N  N  67.324  36.571  76.712  -3.177  -1.240  -1.057  H31A  2NA  21  
2NA  HO31  HO31  H  0  0  N  N  N  66.620  37.357  74.868  -4.631  -0.779   0.781  HO31  2NA  22  
#   #
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
2NA  C1   C2    DOUB  Y  N   1  
2NA  C1   C6    SING  Y  N   2  
2NA  C1   C30   SING  Y  N   3  
2NA  C2   C3    SING  Y  N   4  
2NA  C3   C4    DOUB  Y  N   5  
2NA  C3   C31   SING  N  N   6  
2NA  C4   C5    SING  Y  N   7  
2NA  C5   C6    DOUB  Y  N   8  
2NA  C6   C7    SING  Y  N   9  
2NA  C7   C8    DOUB  Y  N  10  
2NA  C8   C9    SING  Y  N  11  
2NA  C9   C30   DOUB  Y  N  12  
2NA  C31  O31   SING  N  N  13  
2NA  C2   H2    SING  N  N  14  
2NA  C4   H4    SING  N  N  15  
2NA  C5   H5    SING  N  N  16  
2NA  C7   H7    SING  N  N  17  
2NA  C8   H8    SING  N  N  18  
2NA  C9   H9    SING  N  N  19  
2NA  C30  H30   SING  N  N  20  
2NA  C31  H31   SING  N  N  21  
2NA  C31  H31A  SING  N  N  22  
2NA  O31  HO31  SING  N  N  23  
#   #
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
2NA  SMILES            ACDLabs               10.04  "OCc2ccc1c(cccc1)c2"  
2NA  SMILES_CANONICAL  CACTVS                3.341  OCc1ccc2ccccc2c1  
2NA  SMILES            CACTVS                3.341  OCc1ccc2ccccc2c1  
2NA  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1ccc2cc(ccc2c1)CO"  
2NA  SMILES            "OpenEye OEToolkits"  1.5.0  "c1ccc2cc(ccc2c1)CO"  
2NA  InChI             InChI                 1.03   "InChI=1S/C11H10O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2"  
2NA  InChIKey          InChI                 1.03   MFGWMAAZYZSWMY-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
2NA  "SYSTEMATIC NAME"  ACDLabs               10.04  naphthalen-2-ylmethanol  
2NA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  naphthalen-2-ylmethanol  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
2NA  "Create component"      2008-09-10  RCSB  
2NA  "Modify aromatic_flag"  2011-06-04  RCSB  
2NA  "Modify descriptor"     2011-06-04  RCSB  
2NA  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     2NA
_pdbx_chem_comp_synonyms.name        Naphthalenemethanol
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
