data_61N
#

_chem_comp.id                                   61N
_chem_comp.name                                 "6-hydroxynaphthalene-1-carboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H8 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "6-HYDROXY-1-NAPHTHOIC ACID"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2013-08-22
_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                       188.179
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    61N
_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       4MCH
_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
61N  O20  O20  O  0  1  N  N  N  6.047  46.907  22.627  -3.717  -0.659   0.089  O20  61N   1  
61N  C11  C11  C  0  1  N  N  N  5.080  46.741  21.859  -2.396  -0.907  -0.009  C11  61N   2  
61N  O21  O21  O  0  1  N  N  N  4.154  47.576  21.805  -1.998  -2.052  -0.099  O21  61N   3  
61N  C6   C6   C  0  1  Y  N  N  5.027  45.517  20.980  -1.435   0.210  -0.009  C6   61N   4  
61N  C10  C10  C  0  1  Y  N  N  4.877  44.237  21.526   0.005  -0.045   0.004  C10  61N   5  
61N  C5   C5   C  0  1  Y  N  N  4.634  44.092  22.890   0.516  -1.348   0.016  C5   61N   6  
61N  C4   C4   C  0  1  Y  N  N  4.629  42.824  23.462   1.864  -1.545   0.028  C4   61N   7  
61N  C3   C3   C  0  1  Y  N  N  4.865  41.700  22.680   2.746  -0.461   0.028  C3   61N   8  
61N  O2   O2   O  0  1  N  N  N  4.853  40.478  23.279   4.086  -0.687   0.040  O2   61N   9  
61N  C2   C2   C  0  1  Y  N  N  5.103  41.832  21.306   2.279   0.823   0.017  C2   61N  10  
61N  C1   C1   C  0  1  Y  N  N  5.112  43.106  20.731   0.894   1.058   0.004  C1   61N  11  
61N  C8   C8   C  0  1  Y  N  N  5.345  43.258  19.360   0.375   2.364  -0.008  C8   61N  12  
61N  C7   C7   C  0  1  Y  N  N  5.346  44.534  18.790  -0.969   2.577  -0.021  C7   61N  13  
61N  C9   C9   C  0  1  Y  N  N  5.114  45.653  19.595  -1.877   1.526  -0.027  C9   61N  14  
61N  H1   H1   H  0  1  N  N  N  5.935  47.719  23.108  -4.309  -1.423   0.084  H1   61N  15  
61N  H2   H2   H  0  1  N  N  N  4.450  44.962  23.502  -0.156  -2.194   0.017  H2   61N  16  
61N  H3   H3   H  0  1  N  N  N  4.441  42.713  24.520   2.256  -2.551   0.038  H3   61N  17  
61N  H4   H4   H  0  1  N  N  N  4.677  40.581  24.207   4.480  -0.757  -0.840  H4   61N  18  
61N  H5   H5   H  0  1  N  N  N  5.278  40.958  20.697   2.970   1.653   0.017  H5   61N  19  
61N  H6   H6   H  0  1  N  N  N  5.524  42.390  18.743   1.049   3.207  -0.008  H6   61N  20  
61N  H7   H7   H  0  1  N  N  N  5.525  44.655  17.732  -1.340   3.591  -0.030  H7   61N  21  
61N  H8   H8   H  0  1  N  N  N  5.002  46.627  19.142  -2.937   1.735  -0.037  H8   61N  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
61N  C7   C8   DOUB  Y  N   1  
61N  C7   C9   SING  Y  N   2  
61N  C8   C1   SING  Y  N   3  
61N  C9   C6   DOUB  Y  N   4  
61N  C1   C2   DOUB  Y  N   5  
61N  C1   C10  SING  Y  N   6  
61N  C6   C10  SING  Y  N   7  
61N  C6   C11  SING  N  N   8  
61N  C2   C3   SING  Y  N   9  
61N  C10  C5   DOUB  Y  N  10  
61N  O21  C11  DOUB  N  N  11  
61N  C11  O20  SING  N  N  12  
61N  C3   O2   SING  N  N  13  
61N  C3   C4   DOUB  Y  N  14  
61N  C5   C4   SING  Y  N  15  
61N  O20  H1   SING  N  N  16  
61N  C5   H2   SING  N  N  17  
61N  C4   H3   SING  N  N  18  
61N  O2   H4   SING  N  N  19  
61N  C2   H5   SING  N  N  20  
61N  C8   H6   SING  N  N  21  
61N  C7   H7   SING  N  N  22  
61N  C9   H8   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
61N  SMILES            ACDLabs               12.01  "O=C(O)c1cccc2c1ccc(O)c2"  
61N  InChI             InChI                 1.03   "InChI=1S/C11H8O3/c12-8-4-5-9-7(6-8)2-1-3-10(9)11(13)14/h1-6,12H,(H,13,14)"  
61N  InChIKey          InChI                 1.03   JCJUKCIXTRWAQY-UHFFFAOYSA-N  
61N  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)c1cccc2cc(O)ccc12"  
61N  SMILES            CACTVS                3.385  "OC(=O)c1cccc2cc(O)ccc12"  
61N  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "c1cc2cc(ccc2c(c1)C(=O)O)O"  
61N  SMILES            "OpenEye OEToolkits"  1.7.6  "c1cc2cc(ccc2c(c1)C(=O)O)O"  
#   #
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
61N  "SYSTEMATIC NAME"  ACDLabs               12.01  "6-hydroxynaphthalene-1-carboxylic acid"  
61N  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "6-oxidanylnaphthalene-1-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
61N  "Create component"  2013-08-22  RCSB  
61N  "Initial release"   2013-09-04  RCSB  
61N  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     61N
_pdbx_chem_comp_synonyms.name        "6-HYDROXY-1-NAPHTHOIC ACID"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
