data_TVC # _chem_comp.id TVC _chem_comp.name "3-naphthalen-2-ylbenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-27 _chem_comp.pdbx_modified_date 2018-01-05 _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 248.276 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TVC _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 5QAW _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 TVC C C1 C 0 1 N N N 95.841 255.094 5.112 4.391 -0.842 -0.000 C TVC 1 TVC O O1 O 0 1 N N N 97.065 255.287 5.307 5.658 -0.383 -0.001 O TVC 2 TVC C1 C2 C 0 1 Y N N 95.315 253.689 5.277 3.261 0.110 -0.001 C1 TVC 3 TVC C10 C3 C 0 1 Y N N 101.361 248.785 5.521 -5.235 0.871 -0.002 C10 TVC 4 TVC C11 C4 C 0 1 Y N N 100.993 247.565 4.981 -5.471 -0.503 -0.000 C11 TVC 5 TVC C12 C5 C 0 1 Y N N 99.678 247.271 4.763 -4.440 -1.391 0.002 C12 TVC 6 TVC C13 C6 C 0 1 Y N N 98.664 248.210 5.071 -3.115 -0.922 0.001 C13 TVC 7 TVC C14 C7 C 0 1 Y N N 97.292 247.970 4.827 -2.028 -1.814 0.003 C14 TVC 8 TVC C15 C8 C 0 1 Y N N 96.360 248.934 5.064 -0.757 -1.336 0.001 C15 TVC 9 TVC C16 C9 C 0 1 Y N N 96.198 252.635 5.489 1.949 -0.362 0.000 C16 TVC 10 TVC C2 C10 C 0 1 Y N N 93.957 253.426 5.162 3.504 1.486 0.003 C2 TVC 11 TVC C3 C11 C 0 1 Y N N 93.489 252.128 5.254 2.448 2.375 0.003 C3 TVC 12 TVC C4 C12 C 0 1 Y N N 94.374 251.081 5.445 1.147 1.911 -0.001 C4 TVC 13 TVC C5 C13 C 0 1 Y N N 95.745 251.316 5.541 0.891 0.541 -0.000 C5 TVC 14 TVC C6 C14 C 0 1 Y N N 96.717 250.196 5.541 -0.508 0.046 0.000 C6 TVC 15 TVC C7 C15 C 0 1 Y N N 98.043 250.432 5.846 -1.554 0.949 -0.001 C7 TVC 16 TVC C8 C16 C 0 1 Y N N 99.043 249.462 5.608 -2.875 0.475 -0.001 C8 TVC 17 TVC C9 C17 C 0 1 Y N N 100.416 249.718 5.835 -3.966 1.363 -0.002 C9 TVC 18 TVC O1 O2 O 0 1 N N N 95.026 255.985 4.775 4.178 -2.038 -0.004 O1 TVC 19 TVC H11 H1 H 0 1 N N N 97.269 256.203 5.160 6.364 -1.044 -0.001 H11 TVC 20 TVC H5 H2 H 0 1 N N N 102.405 249.000 5.695 -6.071 1.554 -0.008 H5 TVC 21 TVC H6 H3 H 0 1 N N N 101.753 246.840 4.730 -6.487 -0.868 -0.000 H6 TVC 22 TVC H7 H4 H 0 1 N N N 99.408 246.310 4.350 -4.639 -2.453 0.004 H7 TVC 23 TVC H8 H5 H 0 1 N N N 96.979 247.009 4.447 -2.204 -2.880 0.005 H8 TVC 24 TVC H9 H6 H 0 1 N N N 95.319 248.717 4.878 0.072 -2.027 0.003 H9 TVC 25 TVC H10 H7 H 0 1 N N N 97.251 252.841 5.615 1.755 -1.425 0.001 H10 TVC 26 TVC H H8 H 0 1 N N N 93.263 254.238 5.000 4.519 1.854 0.007 H TVC 27 TVC H1 H9 H 0 1 N N N 92.430 251.931 5.177 2.641 3.438 0.007 H1 TVC 28 TVC H2 H10 H 0 1 N N N 93.999 250.071 5.520 0.326 2.613 -0.001 H2 TVC 29 TVC H3 H11 H 0 1 N N N 98.323 251.382 6.277 -1.356 2.011 -0.003 H3 TVC 30 TVC H4 H12 H 0 1 N N N 100.720 250.663 6.262 -3.798 2.430 -0.008 H4 TVC 31 # 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 TVC C12 C11 DOUB Y N 1 TVC C12 C13 SING Y N 2 TVC O1 C DOUB N N 3 TVC C14 C15 DOUB Y N 4 TVC C14 C13 SING Y N 5 TVC C11 C10 SING Y N 6 TVC C15 C6 SING Y N 7 TVC C13 C8 DOUB Y N 8 TVC C C1 SING N N 9 TVC C O SING N N 10 TVC C2 C3 DOUB Y N 11 TVC C2 C1 SING Y N 12 TVC C3 C4 SING Y N 13 TVC C1 C16 DOUB Y N 14 TVC C4 C5 DOUB Y N 15 TVC C16 C5 SING Y N 16 TVC C10 C9 DOUB Y N 17 TVC C6 C5 SING N N 18 TVC C6 C7 DOUB Y N 19 TVC C8 C9 SING Y N 20 TVC C8 C7 SING Y N 21 TVC O H11 SING N N 22 TVC C10 H5 SING N N 23 TVC C11 H6 SING N N 24 TVC C12 H7 SING N N 25 TVC C14 H8 SING N N 26 TVC C15 H9 SING N N 27 TVC C16 H10 SING N N 28 TVC C2 H SING N N 29 TVC C3 H1 SING N N 30 TVC C4 H2 SING N N 31 TVC C7 H3 SING N N 32 TVC C9 H4 SING N N 33 # 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 TVC InChI InChI 1.03 "InChI=1S/C17H12O2/c18-17(19)16-7-3-6-14(11-16)15-9-8-12-4-1-2-5-13(12)10-15/h1-11H,(H,18,19)" TVC InChIKey InChI 1.03 QOPDOKREBSOVNG-UHFFFAOYSA-N TVC SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(c1)c2ccc3ccccc3c2" TVC SMILES CACTVS 3.385 "OC(=O)c1cccc(c1)c2ccc3ccccc3c2" TVC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2cc(ccc2c1)c3cccc(c3)C(=O)O" TVC SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2cc(ccc2c1)c3cccc(c3)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 TVC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-naphthalen-2-ylbenzoic 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 TVC "Create component" 2017-07-27 RCSB TVC "Initial release" 2018-01-10 RCSB #