data_RH4 # _chem_comp.id RH4 _chem_comp.name "methyl (2R)-3-(furan-2-yl)-2-(pyridin-4-yl)propanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-12 _chem_comp.pdbx_modified_date 2020-04-03 _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 231.247 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RH4 _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 5QXP _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 RH4 C4 C1 C 0 1 Y N N 28.260 46.387 -13.617 1.917 1.049 0.356 C4 RH4 1 RH4 C5 C2 C 0 1 Y N N 28.755 47.486 -12.950 2.564 1.941 -0.416 C5 RH4 2 RH4 C6 C3 C 0 1 Y N N 29.926 47.902 -13.674 3.927 1.566 -0.419 C6 RH4 3 RH4 C7 C4 C 0 1 Y N N 30.052 47.028 -14.731 4.031 0.468 0.350 C7 RH4 4 RH4 C8 C5 C 0 1 Y N N 27.834 44.773 -11.040 -1.779 0.315 -0.179 C8 RH4 5 RH4 C10 C6 C 0 1 Y N N 29.430 42.982 -10.632 -3.713 0.014 1.189 C10 RH4 6 RH4 N N1 N 0 1 Y N N 29.843 43.550 -9.471 -4.475 0.506 0.232 N RH4 7 RH4 C C7 C 0 1 N N N 25.330 44.891 -11.601 0.137 -1.224 -0.293 C RH4 8 RH4 O O1 O 0 1 N N N 24.547 44.260 -12.513 -0.681 -2.082 -0.057 O RH4 9 RH4 C1 C8 C 0 1 N N N 23.721 44.814 -9.674 1.769 -2.961 -0.338 C1 RH4 10 RH4 C11 C9 C 0 1 Y N N 29.250 44.743 -9.095 -3.971 0.904 -0.920 C11 RH4 11 RH4 C12 C10 C 0 1 Y N N 28.248 45.372 -9.840 -2.613 0.827 -1.162 C12 RH4 12 RH4 C2 C11 C 0 1 N N R 26.755 45.460 -11.869 -0.292 0.216 -0.403 C2 RH4 13 RH4 C3 C12 C 0 1 N N N 27.093 45.478 -13.374 0.439 1.048 0.652 C3 RH4 14 RH4 C9 C13 C 0 1 Y N N 28.437 43.564 -11.445 -2.346 -0.097 1.018 C9 RH4 15 RH4 O1 O2 O 0 1 N N N 24.995 45.195 -10.250 1.428 -1.554 -0.457 O1 RH4 16 RH4 O2 O3 O 0 1 Y N N 29.047 46.095 -14.714 2.810 0.156 0.812 O2 RH4 17 RH4 H1 H1 H 0 1 N N N 28.346 47.944 -12.061 2.126 2.781 -0.934 H1 RH4 18 RH4 H2 H2 H 0 1 N N N 30.575 48.732 -13.437 4.730 2.066 -0.940 H2 RH4 19 RH4 H3 H3 H 0 1 N N N 30.836 47.072 -15.473 4.942 -0.076 0.555 H3 RH4 20 RH4 H4 H4 H 0 1 N N N 29.878 42.050 -10.944 -4.161 -0.301 2.120 H4 RH4 21 RH4 H5 H5 H 0 1 N N N 23.677 45.147 -8.627 2.840 -3.089 -0.492 H5 RH4 22 RH4 H6 H6 H 0 1 N N N 22.906 45.285 -10.243 1.500 -3.316 0.657 H6 RH4 23 RH4 H7 H7 H 0 1 N N N 23.612 43.720 -9.716 1.222 -3.532 -1.088 H7 RH4 24 RH4 H8 H8 H 0 1 N N N 29.578 45.212 -8.179 -4.627 1.301 -1.681 H8 RH4 25 RH4 H9 H9 H 0 1 N N N 27.804 46.296 -9.501 -2.205 1.162 -2.104 H9 RH4 26 RH4 H10 H10 H 0 1 N N N 26.732 46.511 -11.544 -0.049 0.593 -1.396 H10 RH4 27 RH4 H11 H11 H 0 1 N N N 26.222 45.841 -13.940 0.267 0.617 1.639 H11 RH4 28 RH4 H12 H12 H 0 1 N N N 27.347 44.460 -13.704 0.064 2.071 0.632 H12 RH4 29 RH4 H13 H13 H 0 1 N N N 28.141 43.089 -12.369 -1.727 -0.501 1.805 H13 RH4 30 # # 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 RH4 C7 O2 SING Y N 1 RH4 C7 C6 DOUB Y N 2 RH4 O2 C4 SING Y N 3 RH4 C6 C5 SING Y N 4 RH4 C4 C3 SING N N 5 RH4 C4 C5 DOUB Y N 6 RH4 C3 C2 SING N N 7 RH4 O C DOUB N N 8 RH4 C2 C SING N N 9 RH4 C2 C8 SING N N 10 RH4 C O1 SING N N 11 RH4 C9 C8 DOUB Y N 12 RH4 C9 C10 SING Y N 13 RH4 C8 C12 SING Y N 14 RH4 C10 N DOUB Y N 15 RH4 O1 C1 SING N N 16 RH4 C12 C11 DOUB Y N 17 RH4 N C11 SING Y N 18 RH4 C5 H1 SING N N 19 RH4 C6 H2 SING N N 20 RH4 C7 H3 SING N N 21 RH4 C10 H4 SING N N 22 RH4 C1 H5 SING N N 23 RH4 C1 H6 SING N N 24 RH4 C1 H7 SING N N 25 RH4 C11 H8 SING N N 26 RH4 C12 H9 SING N N 27 RH4 C2 H10 SING N N 28 RH4 C3 H11 SING N N 29 RH4 C3 H12 SING N N 30 RH4 C9 H13 SING N N 31 # # 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 RH4 SMILES ACDLabs 12.01 "c2(CC(c1ccncc1)C(OC)=O)ccco2" RH4 InChI InChI 1.03 "InChI=1S/C13H13NO3/c1-16-13(15)12(9-11-3-2-8-17-11)10-4-6-14-7-5-10/h2-8,12H,9H2,1H3/t12-/m1/s1" RH4 InChIKey InChI 1.03 DTRVWRJNHJVAQQ-GFCCVEGCSA-N RH4 SMILES_CANONICAL CACTVS 3.385 "COC(=O)[C@H](Cc1occc1)c2ccncc2" RH4 SMILES CACTVS 3.385 "COC(=O)[CH](Cc1occc1)c2ccncc2" RH4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)[C@H](Cc1ccco1)c2ccncc2" RH4 SMILES "OpenEye OEToolkits" 2.0.6 "COC(=O)C(Cc1ccco1)c2ccncc2" # # 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 RH4 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl (2R)-3-(furan-2-yl)-2-(pyridin-4-yl)propanoate" RH4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl (2~{R})-3-(furan-2-yl)-2-pyridin-4-yl-propanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RH4 "Create component" 2020-02-12 RCSB RH4 "Initial release" 2020-04-08 RCSB ##