data_5NA # _chem_comp.id 5NA _chem_comp.name "2-hydroxy-5-methyl naphthoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-hydroxy-5-methylnaphthalene-1-carboxylic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-10 _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 202.206 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5NA _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 3I5U _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 5NA C1A C1A C 0 1 Y N N 39.841 -32.437 -27.181 1.850 -2.228 -0.033 C1A 5NA 1 5NA C1B C1B C 0 1 Y N N 39.143 -31.576 -28.021 2.901 -1.316 -0.010 C1B 5NA 2 5NA C1C C1C C 0 1 Y N N 39.477 -31.511 -29.369 2.665 0.025 0.011 C1C 5NA 3 5NA C1D C1D C 0 1 Y N N 40.506 -32.298 -29.874 1.343 0.499 0.008 C1D 5NA 4 5NA C1E C1E C 0 1 Y N N 41.203 -33.160 -29.034 0.276 -0.432 -0.016 C1E 5NA 5 5NA C1F C1F C 0 1 Y N N 40.866 -33.227 -27.687 0.554 -1.803 -0.042 C1F 5NA 6 5NA C1G C1G C 0 1 Y N N 40.855 -32.202 -31.217 1.061 1.877 0.030 C1G 5NA 7 5NA C1H C1H C 0 1 Y N N 41.903 -32.963 -31.722 -0.221 2.326 0.029 C1H 5NA 8 5NA C1I C1I C 0 1 Y N N 42.600 -33.825 -30.883 -1.306 1.448 0.006 C1I 5NA 9 5NA C1J C1J C 0 1 Y N N 42.248 -33.925 -29.541 -1.099 0.068 -0.019 C1J 5NA 10 5NA O1K O1K O 0 1 N N N 43.637 -34.557 -31.372 -2.569 1.940 0.006 O1K 5NA 11 5NA C1L C1L C 0 1 N N N 42.999 -34.913 -28.647 -2.235 -0.862 -0.043 C1L 5NA 12 5NA O1M O1M O 0 1 N N N 43.809 -35.691 -29.197 -2.699 -1.227 -1.106 O1M 5NA 13 5NA O1N O1N O 0 1 N N N 42.769 -34.888 -27.419 -2.764 -1.311 1.113 O1N 5NA 14 5NA C1O C1O C 0 1 N N N 38.774 -30.664 -30.218 3.817 0.997 0.037 C1O 5NA 15 5NA H1A H1A H 0 1 N N N 39.586 -32.492 -26.133 2.064 -3.287 -0.049 H1A 5NA 16 5NA H1B H1B H 0 1 N N N 38.346 -30.962 -27.629 3.919 -1.677 -0.008 H1B 5NA 17 5NA H1F H1F H 0 1 N N N 41.403 -33.896 -27.031 -0.253 -2.520 -0.060 H1F 5NA 18 5NA H1G H1G H 0 1 N N N 40.311 -31.535 -31.869 1.874 2.588 0.049 H1G 5NA 19 5NA H1H H1H H 0 1 N N N 42.175 -32.885 -32.764 -0.405 3.389 0.047 H1H 5NA 20 5NA HO1K HO1K H 0 0 N N N 43.953 -35.149 -30.699 -2.930 2.098 -0.877 HO1K 5NA 21 5NA HO1N HO1N H 0 0 N N N 43.300 -35.544 -26.983 -3.511 -1.921 1.046 HO1N 5NA 22 5NA H1O H1O H 0 1 N N N 39.264 -29.679 -30.242 4.103 1.248 -0.984 H1O 5NA 23 5NA H1OA H1OA H 0 0 N N N 38.759 -31.091 -31.232 3.517 1.903 0.564 H1OA 5NA 24 5NA H1OB H1OB H 0 0 N N N 37.743 -30.552 -29.852 4.664 0.542 0.550 H1OB 5NA 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 5NA C1B C1A DOUB Y N 1 5NA C1F C1A SING Y N 2 5NA C1A H1A SING N N 3 5NA C1C C1B SING Y N 4 5NA C1B H1B SING N N 5 5NA C1O C1C SING N N 6 5NA C1D C1C DOUB Y N 7 5NA C1G C1D SING Y N 8 5NA C1D C1E SING Y N 9 5NA C1J C1E SING Y N 10 5NA C1E C1F DOUB Y N 11 5NA C1F H1F SING N N 12 5NA C1H C1G DOUB Y N 13 5NA C1G H1G SING N N 14 5NA C1H C1I SING Y N 15 5NA C1H H1H SING N N 16 5NA O1K C1I SING N N 17 5NA C1I C1J DOUB Y N 18 5NA C1J C1L SING N N 19 5NA O1K HO1K SING N N 20 5NA O1M C1L DOUB N N 21 5NA C1L O1N SING N N 22 5NA O1N HO1N SING N N 23 5NA C1O H1O SING N N 24 5NA C1O H1OA SING N N 25 5NA C1O H1OB 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 5NA SMILES ACDLabs 11.02 "O=C(O)c1c2c(ccc1O)c(ccc2)C" 5NA SMILES_CANONICAL CACTVS 3.352 "Cc1cccc2c1ccc(O)c2C(O)=O" 5NA SMILES CACTVS 3.352 "Cc1cccc2c1ccc(O)c2C(O)=O" 5NA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cccc2c1ccc(c2C(=O)O)O" 5NA SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cccc2c1ccc(c2C(=O)O)O" 5NA InChI InChI 1.03 "InChI=1S/C12H10O3/c1-7-3-2-4-9-8(7)5-6-10(13)11(9)12(14)15/h2-6,13H,1H3,(H,14,15)" 5NA InChIKey InChI 1.03 KKMAZNUSFFWQQY-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 5NA "SYSTEMATIC NAME" ACDLabs 11.02 "2-hydroxy-5-methylnaphthalene-1-carboxylic acid" 5NA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-hydroxy-5-methyl-naphthalene-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 5NA "Create component" 2009-07-10 RCSB 5NA "Modify aromatic_flag" 2011-06-04 RCSB 5NA "Modify descriptor" 2011-06-04 RCSB 5NA "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5NA _pdbx_chem_comp_synonyms.name "2-hydroxy-5-methylnaphthalene-1-carboxylic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##