data_EYY # _chem_comp.id EYY _chem_comp.name "3-(quinolin-2-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-12 _chem_comp.pdbx_modified_date 2018-02-23 _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 201.221 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EYY _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 6CEA _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 EYY C1 C1 C 0 1 N N N 3.282 2.215 8.170 -2.480 0.355 0.373 C1 EYY 1 EYY O1 O1 O 0 1 N N N 3.076 4.388 9.108 -4.758 1.206 0.803 O1 EYY 2 EYY C2 C2 C 0 1 N N N 2.297 1.795 7.127 -1.819 -0.702 -0.513 C2 EYY 3 EYY C3 C3 C 0 1 Y N N 0.850 2.071 7.461 -0.331 -0.701 -0.271 C3 EYY 4 EYY C4 C4 C 0 1 Y N N 0.129 1.319 8.398 0.298 -1.890 0.091 C4 EYY 5 EYY C5 C5 C 0 1 Y N N -1.201 1.567 8.564 1.645 -1.908 0.313 C5 EYY 6 EYY C6 C6 C 0 1 Y N N -1.843 2.565 7.795 2.359 -0.704 0.166 C6 EYY 7 EYY C7 C7 C 0 1 Y N N -3.199 2.941 7.949 3.746 -0.646 0.378 C7 EYY 8 EYY C8 C8 C 0 1 Y N N -3.731 3.966 7.211 4.400 0.538 0.225 C8 EYY 9 EYY C9 C9 C 0 1 Y N N -2.963 4.642 6.292 3.712 1.694 -0.139 C9 EYY 10 EYY C10 C10 C 0 1 Y N N -1.639 4.321 6.118 2.368 1.673 -0.353 C10 EYY 11 EYY C11 C11 C 0 1 Y N N -1.048 3.285 6.882 1.656 0.470 -0.205 C11 EYY 12 EYY C C12 C 0 1 N N N 3.561 3.695 8.205 -3.968 0.354 0.131 C EYY 13 EYY O O2 O 0 1 N N N 4.263 4.135 7.231 -4.449 -0.414 -0.669 O EYY 14 EYY N N1 N 0 1 Y N N 0.301 3.047 6.732 0.337 0.418 -0.413 N EYY 15 EYY H1 H1 H 0 1 N N N 2.890 1.916 9.153 -2.282 0.127 1.420 H1 EYY 16 EYY H2 H2 H 0 1 N N N 4.230 1.691 7.978 -2.074 1.337 0.131 H2 EYY 17 EYY H3 H3 H 0 1 N N N 3.305 5.299 8.967 -5.705 1.168 0.614 H3 EYY 18 EYY H4 H4 H 0 1 N N N 2.409 0.712 6.969 -2.225 -1.684 -0.272 H4 EYY 19 EYY H5 H5 H 0 1 N N N 2.539 2.328 6.196 -2.017 -0.474 -1.561 H5 EYY 20 EYY H6 H6 H 0 1 N N N 0.620 0.554 8.981 -0.280 -2.797 0.196 H6 EYY 21 EYY H7 H7 H 0 1 N N N -1.767 0.998 9.287 2.149 -2.821 0.595 H7 EYY 22 EYY H8 H8 H 0 1 N N N -3.822 2.414 8.657 4.290 -1.534 0.661 H8 EYY 23 EYY H9 H9 H 0 1 N N N -4.764 4.246 7.353 5.467 0.583 0.388 H9 EYY 24 EYY H10 H10 H 0 1 N N N -3.405 5.432 5.702 4.253 2.621 -0.254 H10 EYY 25 EYY H11 H11 H 0 1 N N N -1.046 4.861 5.395 1.850 2.578 -0.635 H11 EYY 26 # 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 EYY C10 C9 DOUB Y N 1 EYY C10 C11 SING Y N 2 EYY C9 C8 SING Y N 3 EYY N C11 DOUB Y N 4 EYY N C3 SING Y N 5 EYY C11 C6 SING Y N 6 EYY C2 C3 SING N N 7 EYY C2 C1 SING N N 8 EYY C8 C7 DOUB Y N 9 EYY O C DOUB N N 10 EYY C3 C4 DOUB Y N 11 EYY C6 C7 SING Y N 12 EYY C6 C5 DOUB Y N 13 EYY C1 C SING N N 14 EYY C O1 SING N N 15 EYY C4 C5 SING Y N 16 EYY C1 H1 SING N N 17 EYY C1 H2 SING N N 18 EYY O1 H3 SING N N 19 EYY C2 H4 SING N N 20 EYY C2 H5 SING N N 21 EYY C4 H6 SING N N 22 EYY C5 H7 SING N N 23 EYY C7 H8 SING N N 24 EYY C8 H9 SING N N 25 EYY C9 H10 SING N N 26 EYY C10 H11 SING N N 27 # 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 EYY SMILES ACDLabs 12.01 "C(C(O)=O)Cc2ccc1ccccc1n2" EYY InChI InChI 1.03 "InChI=1S/C12H11NO2/c14-12(15)8-7-10-6-5-9-3-1-2-4-11(9)13-10/h1-6H,7-8H2,(H,14,15)" EYY InChIKey InChI 1.03 PBXJDATXARPDPW-UHFFFAOYSA-N EYY SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCc1ccc2ccccc2n1" EYY SMILES CACTVS 3.385 "OC(=O)CCc1ccc2ccccc2n1" EYY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)ccc(n2)CCC(=O)O" EYY SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)ccc(n2)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 EYY "SYSTEMATIC NAME" ACDLabs 12.01 "3-(quinolin-2-yl)propanoic acid" EYY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-quinolin-2-ylpropanoic 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 EYY "Create component" 2018-02-12 RCSB EYY "Initial release" 2018-02-28 RCSB #