data_ELH # _chem_comp.id ELH _chem_comp.name "2-naphthalen-1-yl-1,3-thiazole-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H9 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-26 _chem_comp.pdbx_modified_date 2018-09-21 _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 255.292 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ELH _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 6G46 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 ELH CAC C1 C 0 1 Y N N -67.416 35.657 -45.235 3.418 2.399 -0.575 CAC ELH 1 ELH CAD C2 C 0 1 Y N N -67.449 35.129 -43.948 2.047 2.489 -0.806 CAD ELH 2 ELH CAE C3 C 0 1 Y N N -72.011 34.394 -45.959 2.883 -2.126 0.903 CAE ELH 3 ELH CAF C4 C 0 1 Y N N -72.052 33.950 -44.655 1.513 -2.053 0.678 CAF ELH 4 ELH CAG C5 C 0 1 Y N N -68.549 35.597 -46.042 3.974 1.251 -0.099 CAG ELH 5 ELH CAH C6 C 0 1 Y N N -70.838 34.974 -46.405 3.696 -1.062 0.656 CAH ELH 6 ELH CAI C7 C 0 1 Y N N -68.618 34.551 -43.482 1.224 1.432 -0.557 CAI ELH 7 ELH CAJ C8 C 0 1 Y N N -71.504 33.097 -40.227 -2.889 -1.107 -0.652 CAJ ELH 8 ELH CAM C9 C 0 1 N N N -69.558 31.791 -40.005 -3.587 1.026 0.419 CAM ELH 9 ELH CAN C10 C 0 1 Y N N -70.377 32.543 -40.672 -2.578 0.023 0.045 CAN ELH 10 ELH CAO C11 C 0 1 Y N N -71.059 33.384 -42.622 -0.518 -0.815 -0.034 CAO ELH 11 ELH CAP C12 C 0 1 Y N N -70.926 33.827 -43.866 0.937 -0.886 0.203 CAP ELH 12 ELH CAQ C13 C 0 1 Y N N -69.722 35.011 -45.572 3.156 0.139 0.164 CAQ ELH 13 ELH CAR C14 C 0 1 Y N N -69.763 34.480 -44.282 1.761 0.236 -0.062 CAR ELH 14 ELH NAK N1 N 0 1 Y N N -70.094 32.802 -41.928 -1.296 0.147 0.360 NAK ELH 15 ELH OAA O1 O 0 1 N N N -69.804 31.487 -38.850 -3.221 2.125 1.109 OAA ELH 16 ELH OAB O2 O 0 1 N N N -68.538 31.377 -40.555 -4.750 0.865 0.106 OAB ELH 17 ELH SAL S1 S 0 1 Y N N -72.209 33.904 -41.526 -1.467 -2.025 -0.891 SAL ELH 18 ELH H1 H1 H 0 1 N N N -66.511 36.114 -45.608 4.049 3.251 -0.780 H1 ELH 19 ELH H2 H2 H 0 1 N N N -66.572 35.170 -43.319 1.631 3.410 -1.187 H2 ELH 20 ELH H3 H3 H 0 1 N N N -72.866 34.292 -46.610 3.311 -3.046 1.273 H3 ELH 21 ELH H4 H4 H 0 1 N N N -73.009 33.686 -44.231 0.892 -2.915 0.873 H4 ELH 22 ELH H5 H5 H 0 1 N N N -68.518 36.008 -47.040 5.038 1.195 0.075 H5 ELH 23 ELH H6 H6 H 0 1 N N N -70.787 35.398 -47.397 4.758 -1.141 0.838 H6 ELH 24 ELH H7 H7 H 0 1 N N N -68.646 34.147 -42.481 0.163 1.516 -0.740 H7 ELH 25 ELH H8 H8 H 0 1 N N N -71.893 33.039 -39.221 -3.877 -1.380 -0.995 H8 ELH 26 ELH H11 H11 H 0 1 N N N -69.113 30.927 -38.515 -3.919 2.756 1.332 H11 ELH 27 # 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 ELH CAH CAE DOUB Y N 1 ELH CAH CAQ SING Y N 2 ELH CAG CAQ DOUB Y N 3 ELH CAG CAC SING Y N 4 ELH CAE CAF SING Y N 5 ELH CAQ CAR SING Y N 6 ELH CAC CAD DOUB Y N 7 ELH CAF CAP DOUB Y N 8 ELH CAR CAP SING Y N 9 ELH CAR CAI DOUB Y N 10 ELH CAD CAI SING Y N 11 ELH CAP CAO SING N N 12 ELH CAO NAK DOUB Y N 13 ELH CAO SAL SING Y N 14 ELH NAK CAN SING Y N 15 ELH SAL CAJ SING Y N 16 ELH CAN CAJ DOUB Y N 17 ELH CAN CAM SING N N 18 ELH OAB CAM DOUB N N 19 ELH CAM OAA SING N N 20 ELH CAC H1 SING N N 21 ELH CAD H2 SING N N 22 ELH CAE H3 SING N N 23 ELH CAF H4 SING N N 24 ELH CAG H5 SING N N 25 ELH CAH H6 SING N N 26 ELH CAI H7 SING N N 27 ELH CAJ H8 SING N N 28 ELH OAA H11 SING N N 29 # 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 ELH InChI InChI 1.03 "InChI=1S/C14H9NO2S/c16-14(17)12-8-18-13(15-12)11-7-3-5-9-4-1-2-6-10(9)11/h1-8H,(H,16,17)" ELH InChIKey InChI 1.03 AQRUWPVKXHZCKR-UHFFFAOYSA-N ELH SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1csc(n1)c2cccc3ccccc23" ELH SMILES CACTVS 3.385 "OC(=O)c1csc(n1)c2cccc3ccccc23" ELH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cccc2c3nc(cs3)C(=O)O" ELH SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cccc2c3nc(cs3)C(=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 ELH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-naphthalen-1-yl-1,3-thiazole-4-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 ELH "Create component" 2018-03-26 EBI ELH "Initial release" 2018-09-26 RCSB #