data_Q5M # _chem_comp.id Q5M _chem_comp.name "4-(naphthalen-1-yl)-4-oxobutanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-23 _chem_comp.pdbx_modified_date 2019-11-08 _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 228.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q5M _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 6UEE _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 Q5M C10 C1 C 0 1 Y N N 34.116 -5.339 47.971 0.547 0.457 -0.046 C10 Q5M 1 Q5M C13 C2 C 0 1 N N N 35.197 -3.411 49.430 -2.024 0.319 0.007 C13 Q5M 2 Q5M C15 C3 C 0 1 N N N 33.855 -2.347 51.403 -4.473 -0.073 0.041 C15 Q5M 3 Q5M C01 C4 C 0 1 Y N N 31.239 -6.018 44.964 4.385 -1.324 0.076 C01 Q5M 4 Q5M C02 C5 C 0 1 Y N N 31.920 -4.788 45.008 3.247 -2.125 0.054 C02 Q5M 5 Q5M C03 C6 C 0 1 Y N N 32.872 -4.539 45.986 2.001 -1.572 0.014 C03 Q5M 6 Q5M C04 C7 C 0 1 Y N N 33.140 -5.551 46.954 1.863 -0.180 -0.004 C04 Q5M 7 Q5M C05 C8 C 0 1 Y N N 32.472 -6.754 46.900 3.019 0.638 0.018 C05 Q5M 8 Q5M C06 C9 C 0 1 Y N N 31.490 -7.003 45.909 4.287 0.035 0.059 C06 Q5M 9 Q5M C07 C10 C 0 1 Y N N 32.754 -7.765 47.860 2.875 2.037 -0.001 C07 Q5M 10 Q5M C08 C11 C 0 1 Y N N 33.707 -7.550 48.868 1.641 2.609 -0.040 C08 Q5M 11 Q5M C09 C12 C 0 1 Y N N 34.393 -6.335 48.916 0.481 1.848 -0.069 C09 Q5M 12 Q5M C11 C13 C 0 1 N N N 34.877 -4.016 48.043 -0.677 -0.351 -0.071 C11 Q5M 13 Q5M O12 O1 O 0 1 N N N 35.198 -3.486 47.025 -0.604 -1.559 -0.153 O12 Q5M 14 Q5M C14 C14 C 0 1 N N N 33.865 -3.216 50.153 -3.125 -0.743 -0.037 C14 Q5M 15 Q5M O16 O2 O 0 1 N N N 34.252 -1.170 51.334 -4.545 1.130 0.124 O16 Q5M 16 Q5M O17 O3 O 0 1 N N N 33.470 -2.760 52.511 -5.592 -0.813 0.019 O17 Q5M 17 Q5M H1 H1 H 0 1 N N N 35.840 -4.097 50.002 -2.098 0.880 0.939 H1 Q5M 18 Q5M H2 H2 H 0 1 N N N 35.707 -2.444 49.311 -2.141 0.999 -0.836 H2 Q5M 19 Q5M H3 H3 H 0 1 N N N 30.512 -6.198 44.186 5.361 -1.786 0.108 H3 Q5M 20 Q5M H4 H4 H 0 1 N N N 31.699 -4.029 44.272 3.353 -3.200 0.069 H4 Q5M 21 Q5M H5 H5 H 0 1 N N N 33.400 -3.597 46.014 1.126 -2.205 -0.003 H5 Q5M 22 Q5M H6 H6 H 0 1 N N N 30.949 -7.938 45.890 5.178 0.644 0.077 H6 Q5M 23 Q5M H7 H7 H 0 1 N N N 32.229 -8.708 47.813 3.754 2.664 0.016 H7 Q5M 24 Q5M H8 H8 H 0 1 N N N 33.908 -8.318 49.600 1.562 3.686 -0.054 H8 Q5M 25 Q5M H9 H9 H 0 1 N N N 35.136 -6.163 49.681 -0.481 2.338 -0.105 H9 Q5M 26 Q5M H10 H10 H 0 1 N N N 33.165 -2.765 49.434 -3.052 -1.304 -0.968 H10 Q5M 27 Q5M H11 H11 H 0 1 N N N 33.501 -4.212 50.444 -3.008 -1.423 0.807 H11 Q5M 28 Q5M H12 H12 H 0 1 N N N 33.550 -2.065 53.154 -6.433 -0.338 0.072 H12 Q5M 29 # # 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 Q5M C01 C02 DOUB Y N 1 Q5M C01 C06 SING Y N 2 Q5M C02 C03 SING Y N 3 Q5M C06 C05 DOUB Y N 4 Q5M C03 C04 DOUB Y N 5 Q5M C05 C04 SING Y N 6 Q5M C05 C07 SING Y N 7 Q5M C04 C10 SING Y N 8 Q5M O12 C11 DOUB N N 9 Q5M C07 C08 DOUB Y N 10 Q5M C10 C11 SING N N 11 Q5M C10 C09 DOUB Y N 12 Q5M C11 C13 SING N N 13 Q5M C08 C09 SING Y N 14 Q5M C13 C14 SING N N 15 Q5M C14 C15 SING N N 16 Q5M O16 C15 DOUB N N 17 Q5M C15 O17 SING N N 18 Q5M C13 H1 SING N N 19 Q5M C13 H2 SING N N 20 Q5M C01 H3 SING N N 21 Q5M C02 H4 SING N N 22 Q5M C03 H5 SING N N 23 Q5M C06 H6 SING N N 24 Q5M C07 H7 SING N N 25 Q5M C08 H8 SING N N 26 Q5M C09 H9 SING N N 27 Q5M C14 H10 SING N N 28 Q5M C14 H11 SING N N 29 Q5M O17 H12 SING N N 30 # # 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 Q5M SMILES ACDLabs 12.01 "c1(C(CCC(O)=O)=O)cccc2c1cccc2" Q5M InChI InChI 1.03 "InChI=1S/C14H12O3/c15-13(8-9-14(16)17)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2,(H,16,17)" Q5M InChIKey InChI 1.03 YNEXYDHOGAIPHO-UHFFFAOYSA-N Q5M SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCC(=O)c1cccc2ccccc12" Q5M SMILES CACTVS 3.385 "OC(=O)CCC(=O)c1cccc2ccccc12" Q5M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cccc2C(=O)CCC(=O)O" Q5M SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cccc2C(=O)CCC(=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 Q5M "SYSTEMATIC NAME" ACDLabs 12.01 "4-(naphthalen-1-yl)-4-oxobutanoic acid" Q5M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-naphthalen-1-yl-4-oxidanylidene-butanoic 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 Q5M "Create component" 2019-09-23 RCSB Q5M "Initial release" 2019-11-13 RCSB ##