data_1HN
# 
_chem_comp.id                                    1HN 
_chem_comp.name                                  "1-hydroxynaphthalene-2-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                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-06-22 
_chem_comp.pdbx_modified_date                    2011-07-08 
_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                     1HN 
_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        3NKT 
_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 
1HN C1  C1  C 0 1 Y N N -9.955  -26.434 -25.522 0.360  0.725  0.009  C1  1HN 1  
1HN O1  O1  O 0 1 N N N -11.077 -26.892 -24.878 0.764  2.018  0.018  O1  1HN 2  
1HN C2  C2  C 0 1 Y N N -9.491  -25.044 -25.344 1.297  -0.306 0.004  C2  1HN 3  
1HN O2  O2  O 0 1 N N N -9.844  -22.975 -24.309 3.101  1.170  0.014  O2  1HN 4  
1HN C3  C3  C 0 1 Y N N -8.341  -24.557 -25.980 0.877  -1.649 -0.005 C3  1HN 5  
1HN O3  O3  O 0 1 N N N -11.344 -24.619 -23.938 3.644  -0.984 0.001  O3  1HN 6  
1HN C4  C4  C 0 1 Y N N -7.557  -25.345 -26.822 -0.441 -1.967 -0.009 C4  1HN 7  
1HN C5  C5  C 0 1 Y N N -7.146  -27.463 -27.931 -2.785 -1.261 -0.008 C5  1HN 8  
1HN C6  C6  C 0 1 Y N N -7.509  -28.805 -28.144 -3.706 -0.257 -0.003 C6  1HN 9  
1HN C7  C7  C 0 1 Y N N -8.649  -29.366 -27.539 -3.310 1.079  0.006  C7  1HN 10 
1HN C8  C8  C 0 1 Y N N -9.459  -28.617 -26.673 -1.991 1.417  0.023  C8  1HN 11 
1HN C9  C9  C 0 1 N N N -10.286 -24.152 -24.462 2.735  0.011  0.007  C9  1HN 12 
1HN C4A C4A C 0 1 Y N N -7.915  -26.671 -27.066 -1.416 -0.950 -0.004 C4A 1HN 13 
1HN C8A C8A C 0 1 Y N N -9.126  -27.282 -26.415 -1.014 0.409  0.011  C8A 1HN 14 
1HN HO1 HO1 H 0 1 N N N -11.454 -26.190 -24.361 0.883  2.399  -0.863 HO1 1HN 15 
1HN H3  H3  H 0 1 N N N -8.050  -23.531 -25.811 1.615  -2.438 -0.010 H3  1HN 16 
1HN HO3 HO3 H 0 1 N N N -11.759 -23.948 -23.409 4.576  -0.726 0.004  HO3 1HN 17 
1HN H4  H4  H 0 1 N N N -6.674  -24.929 -27.285 -0.745 -3.003 -0.017 H4  1HN 18 
1HN H5  H5  H 0 1 N N N -6.283  -27.046 -28.429 -3.107 -2.291 -0.015 H5  1HN 19 
1HN H6  H6  H 0 1 N N N -6.898  -29.420 -28.788 -4.758 -0.500 -0.006 H6  1HN 20 
1HN H7  H7  H 0 1 N N N -8.905  -30.395 -27.746 -4.059 1.856  0.010  H7  1HN 21 
1HN H8  H8  H 0 1 N N N -10.327 -29.064 -26.212 -1.697 2.457  0.029  H8  1HN 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 
1HN C8A C1  DOUB Y N 1  
1HN C1  C2  SING Y N 2  
1HN C1  O1  SING N N 3  
1HN O1  HO1 SING N N 4  
1HN C3  C2  DOUB Y N 5  
1HN C2  C9  SING N N 6  
1HN C9  O2  DOUB N N 7  
1HN C4  C3  SING Y N 8  
1HN C3  H3  SING N N 9  
1HN C9  O3  SING N N 10 
1HN O3  HO3 SING N N 11 
1HN C4A C4  DOUB Y N 12 
1HN C4  H4  SING N N 13 
1HN C6  C5  DOUB Y N 14 
1HN C5  C4A SING Y N 15 
1HN C5  H5  SING N N 16 
1HN C6  C7  SING Y N 17 
1HN C6  H6  SING N N 18 
1HN C7  C8  DOUB Y N 19 
1HN C7  H7  SING N N 20 
1HN C8  C8A SING Y N 21 
1HN C8  H8  SING N N 22 
1HN C4A C8A SING Y 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 
1HN SMILES           ACDLabs              12.01 "O=C(O)c2ccc1ccccc1c2O"                                                      
1HN SMILES_CANONICAL CACTVS               3.370 "OC(=O)c1ccc2ccccc2c1O"                                                      
1HN SMILES           CACTVS               3.370 "OC(=O)c1ccc2ccccc2c1O"                                                      
1HN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)ccc(c2O)C(=O)O"                                                  
1HN SMILES           "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)ccc(c2O)C(=O)O"                                                  
1HN InChI            InChI                1.03  "InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)" 
1HN InChIKey         InChI                1.03  SJJCQDRGABAVBB-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 
1HN "SYSTEMATIC NAME" ACDLabs              12.01 "1-hydroxynaphthalene-2-carboxylic acid" 
1HN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-hydroxynaphthalene-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 
1HN "Create component"     2010-06-22 RCSB 
1HN "Modify aromatic_flag" 2011-06-04 RCSB 
1HN "Modify descriptor"    2011-06-04 RCSB 
# 
