data_NYE
#

_chem_comp.id                                   NYE
_chem_comp.name                                 "3-azanylnaphthalene-2-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H9 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-01-09
_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                       187.195
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NYE
_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       6TV3
_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
NYE  C2   C1   C  0  1  Y  N  N  18.739  5.573  -1.272  -3.501   1.124  -0.018  C2   NYE   1  
NYE  C3   C2   C  0  1  Y  N  N  19.868  5.026  -1.817  -2.219   1.579  -0.024  C3   NYE   2  
NYE  C4   C3   C  0  1  Y  N  N  20.849  5.848  -2.426  -1.153   0.660  -0.012  C4   NYE   3  
NYE  C5   C4   C  0  1  Y  N  N  20.647  7.245  -2.438  -1.435  -0.731   0.007  C5   NYE   4  
NYE  C6   C5   C  0  1  Y  N  N  21.632  8.063  -3.032  -0.380  -1.657   0.020  C6   NYE   5  
NYE  C7   C6   C  0  1  Y  N  N  22.752  7.559  -3.648   0.922  -1.212   0.015  C7   NYE   6  
NYE  O    O1   O  0  1  N  N  N  24.380  4.326  -4.201   3.511  -0.176  -0.108  O    NYE   7  
NYE  C10  C7   C  0  1  N  N  N  24.257  5.537  -4.102   2.608   0.631  -0.009  C10  NYE   8  
NYE  O1   O2   O  0  1  N  N  N  25.226  6.373  -4.427   2.886   1.945   0.094  O1   NYE   9  
NYE  C8   C8   C  0  1  Y  N  N  22.986  6.146  -3.578   1.207   0.171  -0.004  C8   NYE  10  
NYE  N    N1   N  0  1  N  N  N  23.622  8.407  -4.327   1.965  -2.132   0.028  N    NYE  11  
NYE  C    C9   C  0  1  Y  N  N  19.472  7.771  -1.848  -2.774  -1.161   0.012  C    NYE  12  
NYE  C9   C10  C  0  1  Y  N  N  22.027  5.329  -3.012   0.178   1.099  -0.017  C9   NYE  13  
NYE  C1   C11  C  0  1  Y  N  N  18.538  6.944  -1.297  -3.778  -0.242   0.005  C1   NYE  14  
NYE  H2   H1   H  0  1  N  N  N  17.998  4.931  -0.818  -4.316   1.832  -0.028  H2   NYE  15  
NYE  H3   H2   H  0  1  N  N  N  20.013  3.956  -1.783  -2.020   2.641  -0.038  H3   NYE  16  
NYE  H4   H3   H  0  1  N  N  N  21.499  9.134  -3.001  -0.590  -2.716   0.034  H4   NYE  17  
NYE  H6   H4   H  0  1  N  N  N  25.980  5.882  -4.730   3.819   2.198   0.086  H6   NYE  18  
NYE  H8   H5   H  0  1  N  N  N  23.289  9.348  -4.262   2.882  -1.827  -0.057  H8   NYE  19  
NYE  H7   H6   H  0  1  N  N  N  24.533  8.347  -3.919   1.776  -3.079   0.122  H7   NYE  20  
NYE  H    H7   H  0  1  N  N  N  19.314  8.839  -1.834  -3.005  -2.216   0.026  H    NYE  21  
NYE  H5   H8   H  0  1  N  N  N  22.181  4.260  -3.017   0.400   2.156  -0.031  H5   NYE  22  
NYE  H1   H9   H  0  1  N  N  N  17.635  7.361  -0.877  -4.805  -0.576   0.010  H1   NYE  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
NYE  O1   C10  SING  N  N   1  
NYE  N    C7   SING  N  N   2  
NYE  O    C10  DOUB  N  N   3  
NYE  C10  C8   SING  N  N   4  
NYE  C7   C8   DOUB  Y  N   5  
NYE  C7   C6   SING  Y  N   6  
NYE  C8   C9   SING  Y  N   7  
NYE  C6   C5   DOUB  Y  N   8  
NYE  C9   C4   DOUB  Y  N   9  
NYE  C5   C4   SING  Y  N  10  
NYE  C5   C    SING  Y  N  11  
NYE  C4   C3   SING  Y  N  12  
NYE  C    C1   DOUB  Y  N  13  
NYE  C3   C2   DOUB  Y  N  14  
NYE  C1   C2   SING  Y  N  15  
NYE  C2   H2   SING  N  N  16  
NYE  C3   H3   SING  N  N  17  
NYE  C6   H4   SING  N  N  18  
NYE  O1   H6   SING  N  N  19  
NYE  N    H8   SING  N  N  20  
NYE  N    H7   SING  N  N  21  
NYE  C    H    SING  N  N  22  
NYE  C9   H5   SING  N  N  23  
NYE  C1   H1   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
NYE  InChI             InChI                 1.03   "InChI=1S/C11H9NO2/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6H,12H2,(H,13,14)"  
NYE  InChIKey          InChI                 1.03   XFXOLBNQYFRSLQ-UHFFFAOYSA-N  
NYE  SMILES_CANONICAL  CACTVS                3.385  "Nc1cc2ccccc2cc1C(O)=O"  
NYE  SMILES            CACTVS                3.385  "Nc1cc2ccccc2cc1C(O)=O"  
NYE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2cc(c(cc2c1)C(=O)O)N"  
NYE  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2cc(c(cc2c1)C(=O)O)N"  
#
_pdbx_chem_comp_identifier.comp_id          NYE
_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       "3-azanylnaphthalene-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
NYE  "Create component"  2020-01-09  PDBE  
NYE  "Initial release"   2021-01-27  RCSB  
##
