data_RHV # _chem_comp.id RHV _chem_comp.name "ethyl N-[(2R)-2-(4-methylpyridin-2-yl)propanoyl]glycinate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 N2 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 250.294 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RHV _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 5QXQ _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 RHV C10 C1 C 0 1 N N R 24.001 29.747 -11.635 1.219 1.177 0.025 C10 RHV 1 RHV C13 C2 C 0 1 Y N N 24.879 30.593 -13.872 3.211 -0.087 -0.797 C13 RHV 2 RHV C15 C3 C 0 1 N N N 25.840 31.394 -16.092 5.182 -1.370 -1.692 C15 RHV 3 RHV C17 C4 C 0 1 Y N N 22.466 31.759 -14.338 4.317 0.094 1.682 C17 RHV 4 RHV C01 C5 C 0 1 N N N 30.012 29.587 -7.108 -7.060 -1.028 0.045 C01 RHV 5 RHV C02 C6 C 0 1 N N N 29.693 30.810 -7.970 -5.920 -0.021 -0.120 C02 RHV 6 RHV C04 C7 C 0 1 N N N 27.416 30.337 -8.630 -3.541 0.063 0.001 C04 RHV 7 RHV C06 C8 C 0 1 N N N 25.931 30.558 -8.330 -2.187 -0.559 0.224 C06 RHV 8 RHV C08 C9 C 0 1 N N N 24.975 30.446 -10.679 0.151 0.130 0.203 C08 RHV 9 RHV C11 C10 C 0 1 N N N 24.503 28.328 -11.920 1.146 1.744 -1.395 C11 RHV 10 RHV C12 C11 C 0 1 Y N N 23.834 30.514 -12.953 2.574 0.555 0.248 C12 RHV 11 RHV C14 C12 C 0 1 Y N N 24.712 31.286 -15.066 4.455 -0.661 -0.579 C14 RHV 12 RHV C16 C13 C 0 1 Y N N 23.473 31.878 -15.288 5.013 -0.565 0.686 C16 RHV 13 RHV N07 N1 N 0 1 N N N 25.045 29.959 -9.313 -1.147 0.459 0.051 N07 RHV 14 RHV N18 N2 N 0 1 Y N N 22.667 31.089 -13.209 3.138 0.631 1.438 N18 RHV 15 RHV O03 O1 O 0 1 N N N 28.322 31.098 -7.880 -4.649 -0.687 0.109 O03 RHV 16 RHV O05 O2 O 0 1 N N N 27.781 29.564 -9.461 -3.629 1.236 -0.275 O05 RHV 17 RHV O09 O3 O 0 1 N N N 25.661 31.349 -11.035 0.458 -1.009 0.484 O09 RHV 18 RHV H1 H1 H 0 1 N N N 23.019 29.678 -11.144 1.065 1.980 0.745 H1 RHV 19 RHV H2 H2 H 0 1 N N N 25.822 30.114 -13.656 2.744 -0.146 -1.768 H2 RHV 20 RHV H3 H3 H 0 1 N N N 26.444 32.289 -15.881 5.811 -0.658 -2.227 H3 RHV 21 RHV H4 H4 H 0 1 N N N 26.477 30.499 -16.032 5.804 -2.161 -1.273 H4 RHV 22 RHV H5 H5 H 0 1 N N N 25.411 31.472 -17.102 4.458 -1.804 -2.381 H5 RHV 23 RHV H6 H6 H 0 1 N N N 21.506 32.218 -14.520 4.747 0.176 2.669 H6 RHV 24 RHV H7 H7 H 0 1 N N N 31.086 29.359 -7.177 -7.040 -1.437 1.056 H7 RHV 25 RHV H8 H8 H 0 1 N N N 29.748 29.798 -6.061 -8.013 -0.529 -0.126 H8 RHV 26 RHV H9 H9 H 0 1 N N N 29.431 28.725 -7.466 -6.938 -1.836 -0.676 H9 RHV 27 RHV H10 H10 H 0 1 N N N 29.956 30.600 -9.017 -5.939 0.387 -1.130 H10 RHV 28 RHV H11 H11 H 0 1 N N N 30.274 31.673 -7.612 -6.042 0.787 0.602 H11 RHV 29 RHV H12 H12 H 0 1 N N N 25.739 31.641 -8.302 -2.134 -0.963 1.235 H12 RHV 30 RHV H13 H13 H 0 1 N N N 25.706 30.120 -7.346 -2.032 -1.362 -0.496 H13 RHV 31 RHV H14 H14 H 0 1 N N N 24.621 27.783 -10.972 0.166 2.194 -1.556 H14 RHV 32 RHV H15 H15 H 0 1 N N N 23.776 27.803 -12.557 1.919 2.501 -1.523 H15 RHV 33 RHV H16 H16 H 0 1 N N N 25.473 28.379 -12.436 1.301 0.941 -2.115 H16 RHV 34 RHV H17 H17 H 0 1 N N N 23.294 32.430 -16.199 5.981 -1.000 0.891 H17 RHV 35 RHV H18 H18 H 0 1 N N N 24.467 29.190 -9.041 -1.394 1.370 -0.174 H18 RHV 36 # # 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 RHV C15 C14 SING N N 1 RHV C16 C14 DOUB Y N 2 RHV C16 C17 SING Y N 3 RHV C14 C13 SING Y N 4 RHV C17 N18 DOUB Y N 5 RHV C13 C12 DOUB Y N 6 RHV N18 C12 SING Y N 7 RHV C12 C10 SING N N 8 RHV C11 C10 SING N N 9 RHV C10 C08 SING N N 10 RHV O09 C08 DOUB N N 11 RHV C08 N07 SING N N 12 RHV O05 C04 DOUB N N 13 RHV N07 C06 SING N N 14 RHV C04 C06 SING N N 15 RHV C04 O03 SING N N 16 RHV C02 O03 SING N N 17 RHV C02 C01 SING N N 18 RHV C10 H1 SING N N 19 RHV C13 H2 SING N N 20 RHV C15 H3 SING N N 21 RHV C15 H4 SING N N 22 RHV C15 H5 SING N N 23 RHV C17 H6 SING N N 24 RHV C01 H7 SING N N 25 RHV C01 H8 SING N N 26 RHV C01 H9 SING N N 27 RHV C02 H10 SING N N 28 RHV C02 H11 SING N N 29 RHV C06 H12 SING N N 30 RHV C06 H13 SING N N 31 RHV C11 H14 SING N N 32 RHV C11 H15 SING N N 33 RHV C11 H16 SING N N 34 RHV C16 H17 SING N N 35 RHV N07 H18 SING N N 36 # # 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 RHV SMILES ACDLabs 12.01 "C(C(NCC(OCC)=O)=O)(C)c1cc(C)ccn1" RHV InChI InChI 1.03 "InChI=1S/C13H18N2O3/c1-4-18-12(16)8-15-13(17)10(3)11-7-9(2)5-6-14-11/h5-7,10H,4,8H2,1-3H3,(H,15,17)/t10-/m1/s1" RHV InChIKey InChI 1.03 KSDRXGUQEISVKG-SNVBAGLBSA-N RHV SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)CNC(=O)[C@H](C)c1cc(C)ccn1" RHV SMILES CACTVS 3.385 "CCOC(=O)CNC(=O)[CH](C)c1cc(C)ccn1" RHV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)CNC(=O)[C@H](C)c1cc(ccn1)C" RHV SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)CNC(=O)C(C)c1cc(ccn1)C" # # 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 RHV "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl N-[(2R)-2-(4-methylpyridin-2-yl)propanoyl]glycinate" RHV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl 2-[[(2~{R})-2-(4-methylpyridin-2-yl)propanoyl]amino]ethanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RHV "Create component" 2020-02-12 RCSB RHV "Initial release" 2020-04-08 RCSB ##