data_5NE # _chem_comp.id 5NE _chem_comp.name "5-methylnaphthalene-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-18 _chem_comp.pdbx_modified_date 2016-01-29 _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 186.207 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5NE _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 5HMC _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 5NE O1N O1 O 0 1 N N N 27.001 -22.806 -9.772 2.478 -1.606 0.099 O1N 5NE 1 5NE C1L C1 C 0 1 N N N 25.975 -22.099 -9.661 2.520 -0.395 0.008 C1L 5NE 2 5NE O1M O2 O 0 1 N N N 24.878 -22.560 -9.300 3.709 0.232 -0.100 O1M 5NE 3 5NE C1J C2 C 0 1 Y N N 26.140 -20.641 -9.942 1.272 0.387 0.008 C1J 5NE 4 5NE C1E C3 C 0 1 Y N N 26.642 -20.175 -11.252 -0.028 -0.281 -0.001 C1E 5NE 5 5NE C1F C4 C 0 1 Y N N 26.963 -21.030 -12.304 -0.132 -1.676 -0.011 C1F 5NE 6 5NE C1A C5 C 0 1 Y N N 27.427 -20.505 -13.514 -1.365 -2.260 -0.019 C1A 5NE 7 5NE C1I C6 C 0 1 Y N N 25.864 -19.699 -8.952 1.306 1.776 0.024 C1I 5NE 8 5NE C1H C7 C 0 1 Y N N 26.042 -18.330 -9.172 0.128 2.511 0.024 C1H 5NE 9 5NE C1G C8 C 0 1 Y N N 26.504 -17.836 -10.388 -1.093 1.911 0.011 C1G 5NE 10 5NE C1D C9 C 0 1 Y N N 26.805 -18.718 -11.413 -1.203 0.510 0.000 C1D 5NE 11 5NE C1C C10 C 0 1 Y N N 27.303 -18.211 -12.692 -2.457 -0.125 -0.009 C1C 5NE 12 5NE C1O C11 C 0 1 N N N 27.457 -16.719 -12.826 -3.721 0.695 -0.008 C1O 5NE 13 5NE C1B C12 C 0 1 Y N N 27.594 -19.127 -13.709 -2.522 -1.485 -0.018 C1B 5NE 14 5NE H1 H1 H 0 1 N N N 24.964 -23.492 -9.136 4.500 -0.324 -0.099 H1 5NE 15 5NE H2 H2 H 0 1 N N N 26.854 -22.098 -12.185 0.758 -2.288 -0.012 H2 5NE 16 5NE H3 H3 H 0 1 N N N 27.664 -21.181 -14.322 -1.444 -3.337 -0.027 H3 5NE 17 5NE H4 H4 H 0 1 N N N 25.504 -20.035 -7.991 2.257 2.288 0.035 H4 5NE 18 5NE H5 H5 H 0 1 N N N 25.815 -17.636 -8.376 0.182 3.590 0.037 H5 5NE 19 5NE H6 H6 H 0 1 N N N 26.627 -16.773 -10.532 -1.987 2.517 0.012 H6 5NE 20 5NE H7 H7 H 0 1 N N N 26.520 -16.286 -13.206 -4.022 0.899 -1.036 H7 5NE 21 5NE H8 H8 H 0 1 N N N 27.689 -16.285 -11.842 -4.512 0.142 0.499 H8 5NE 22 5NE H9 H9 H 0 1 N N N 28.275 -16.496 -13.527 -3.544 1.635 0.513 H9 5NE 23 5NE H10 H10 H 0 1 N N N 27.954 -18.766 -14.661 -3.487 -1.971 -0.025 H10 5NE 24 # 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 5NE C1B C1A DOUB Y N 1 5NE C1B C1C SING Y N 2 5NE C1A C1F SING Y N 3 5NE C1O C1C SING N N 4 5NE C1C C1D DOUB Y N 5 5NE C1F C1E DOUB Y N 6 5NE C1D C1E SING Y N 7 5NE C1D C1G SING Y N 8 5NE C1E C1J SING Y N 9 5NE C1G C1H DOUB Y N 10 5NE C1J C1L SING N N 11 5NE C1J C1I DOUB Y N 12 5NE O1N C1L DOUB N N 13 5NE C1L O1M SING N N 14 5NE C1H C1I SING Y N 15 5NE O1M H1 SING N N 16 5NE C1F H2 SING N N 17 5NE C1A H3 SING N N 18 5NE C1I H4 SING N N 19 5NE C1H H5 SING N N 20 5NE C1G H6 SING N N 21 5NE C1O H7 SING N N 22 5NE C1O H8 SING N N 23 5NE C1O H9 SING N N 24 5NE C1B H10 SING N N 25 # 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 5NE SMILES ACDLabs 12.01 "O=C(O)c1cccc2c1cccc2C" 5NE InChI InChI 1.03 "InChI=1S/C12H10O2/c1-8-4-2-6-10-9(8)5-3-7-11(10)12(13)14/h2-7H,1H3,(H,13,14)" 5NE InChIKey InChI 1.03 VLEZTIKHFUAVRK-UHFFFAOYSA-N 5NE SMILES_CANONICAL CACTVS 3.385 "Cc1cccc2c1cccc2C(O)=O" 5NE SMILES CACTVS 3.385 "Cc1cccc2c1cccc2C(O)=O" 5NE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cccc2c1cccc2C(=O)O" 5NE SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cccc2c1cccc2C(=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 5NE "SYSTEMATIC NAME" ACDLabs 12.01 "5-methylnaphthalene-1-carboxylic acid" 5NE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "5-methylnaphthalene-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 5NE "Create component" 2016-01-18 RCSB 5NE "Initial release" 2016-02-03 RCSB #