data_36D # _chem_comp.id 36D _chem_comp.name "N-[(2R,3S)-3-amino-2-hydroxy-4-(thiophen-2-yl)butanoyl]-L-norvaline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H20 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-24 _chem_comp.pdbx_modified_date 2015-07-24 _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 300.374 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 36D _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 4TRY _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 36D N1 N1 N 0 1 N N N 9.293 -40.697 49.733 -1.160 -0.664 -1.519 N1 36D 1 36D C1 C1 C 0 1 N N S 9.407 -42.145 49.644 -1.092 -0.823 -0.060 C1 36D 2 36D O1 O1 O 0 1 N N N 10.340 -42.371 47.454 -0.227 -3.066 -0.310 O1 36D 3 36D C2 C2 C 0 1 N N N 8.244 -42.701 48.855 -2.424 -1.371 0.456 C2 36D 4 36D C3 C3 C 0 1 Y N N 7.088 -42.818 49.832 -3.512 -0.357 0.215 C3 36D 5 36D S1 S1 S 0 1 Y N N 5.657 -42.060 49.591 -3.985 0.909 1.341 S1 36D 6 36D C4 C4 C 0 1 Y N N 4.996 -42.635 50.977 -5.213 1.487 0.221 C4 36D 7 36D C5 C5 C 0 1 Y N N 5.916 -43.414 51.575 -5.201 0.737 -0.882 C5 36D 8 36D C6 C6 C 0 1 Y N N 7.072 -43.524 50.962 -4.260 -0.278 -0.887 C6 36D 9 36D C7 C7 C 0 1 N N R 10.629 -42.559 48.861 0.032 -1.798 0.296 C7 36D 10 36D C8 C8 C 0 1 N N N 11.824 -41.705 48.977 1.344 -1.257 -0.212 C8 36D 11 36D O2 O2 O 0 1 N N N 12.205 -41.225 47.921 1.949 -1.850 -1.080 O2 36D 12 36D N2 N2 N 0 1 N N N 12.566 -41.429 49.974 1.846 -0.115 0.299 N2 36D 13 36D C9 C9 C 0 1 N N S 13.840 -40.567 49.941 3.121 0.410 -0.195 C9 36D 14 36D C10 C10 C 0 1 N N N 14.875 -41.284 49.052 3.173 1.922 0.034 C10 36D 15 36D C11 C11 C 0 1 N N N 16.150 -40.470 49.165 2.099 2.603 -0.816 C11 36D 16 36D C12 C12 C 0 1 N N N 17.289 -41.495 49.222 2.151 4.115 -0.587 C12 36D 17 36D C13 C13 C 0 1 N N N 13.750 -38.964 49.672 4.256 -0.249 0.545 C13 36D 18 36D O3 O3 O 0 1 N N N 12.854 -38.518 48.945 4.023 -1.073 1.398 O3 36D 19 36D O4 O4 O 0 1 N N N 14.552 -38.191 50.283 5.525 0.079 0.258 O4 36D 20 36D H1 H1 H 0 1 N N N 10.064 -40.333 50.256 -0.315 -0.243 -1.876 H1 36D 21 36D H2 H2 H 0 1 N N N 9.299 -40.305 48.813 -1.342 -1.548 -1.970 H2 36D 22 36D H4 H4 H 0 1 N N N 9.431 -42.597 50.647 -0.894 0.144 0.402 H4 36D 23 36D H5 H5 H 0 1 N N N 11.003 -41.812 47.066 -0.285 -3.036 -1.275 H5 36D 24 36D H6 H6 H 0 1 N N N 7.981 -42.020 48.032 -2.666 -2.295 -0.071 H6 36D 25 36D H7 H7 H 0 1 N N N 8.499 -43.690 48.445 -2.345 -1.573 1.524 H7 36D 26 36D H8 H8 H 0 1 N N N 4.002 -42.426 51.344 -5.874 2.322 0.400 H8 36D 27 36D H9 H9 H 0 1 N N N 5.715 -43.921 52.507 -5.874 0.910 -1.709 H9 36D 28 36D H10 H10 H 0 1 N N N 7.902 -44.111 51.326 -4.141 -0.955 -1.719 H10 36D 29 36D H11 H11 H 0 1 N N N 10.879 -43.608 49.076 0.082 -1.915 1.378 H11 36D 30 36D H12 H12 H 0 1 N N N 12.296 -41.807 50.860 1.362 0.359 0.993 H12 36D 31 36D H13 H13 H 0 1 N N N 14.251 -40.640 50.959 3.212 0.200 -1.261 H13 36D 32 36D H14 H14 H 0 1 N N N 15.043 -42.310 49.410 2.993 2.136 1.087 H14 36D 33 36D H15 H15 H 0 1 N N N 14.530 -41.312 48.008 4.155 2.299 -0.251 H15 36D 34 36D H16 H16 H 0 1 N N N 16.266 -39.815 48.289 2.279 2.389 -1.870 H16 36D 35 36D H17 H17 H 0 1 N N N 16.136 -39.860 50.080 1.117 2.226 -0.531 H17 36D 36 36D H18 H18 H 0 1 N N N 18.252 -40.970 49.305 1.385 4.601 -1.193 H18 36D 37 36D H19 H19 H 0 1 N N N 17.151 -42.148 50.096 1.971 4.330 0.466 H19 36D 38 36D H20 H20 H 0 1 N N N 17.281 -42.103 48.305 3.133 4.492 -0.872 H20 36D 39 36D H21 H21 H 0 1 N N N 14.337 -37.288 50.082 6.220 -0.371 0.759 H21 36D 40 # 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 36D N1 C1 SING N N 1 36D C1 C2 SING N N 2 36D C1 C7 SING N N 3 36D O1 C7 SING N N 4 36D C2 C3 SING N N 5 36D C3 S1 SING Y N 6 36D C3 C6 DOUB Y N 7 36D S1 C4 SING Y N 8 36D C4 C5 DOUB Y N 9 36D C5 C6 SING Y N 10 36D C7 C8 SING N N 11 36D C8 O2 DOUB N N 12 36D C8 N2 SING N N 13 36D N2 C9 SING N N 14 36D C9 C10 SING N N 15 36D C9 C13 SING N N 16 36D C10 C11 SING N N 17 36D C11 C12 SING N N 18 36D C13 O3 DOUB N N 19 36D C13 O4 SING N N 20 36D N1 H1 SING N N 21 36D N1 H2 SING N N 22 36D C1 H4 SING N N 23 36D O1 H5 SING N N 24 36D C2 H6 SING N N 25 36D C2 H7 SING N N 26 36D C4 H8 SING N N 27 36D C5 H9 SING N N 28 36D C6 H10 SING N N 29 36D C7 H11 SING N N 30 36D N2 H12 SING N N 31 36D C9 H13 SING N N 32 36D C10 H14 SING N N 33 36D C10 H15 SING N N 34 36D C11 H16 SING N N 35 36D C11 H17 SING N N 36 36D C12 H18 SING N N 37 36D C12 H19 SING N N 38 36D C12 H20 SING N N 39 36D O4 H21 SING N N 40 # 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 36D SMILES ACDLabs 12.01 "O=C(O)C(NC(=O)C(O)C(N)Cc1sccc1)CCC" 36D InChI InChI 1.03 "InChI=1S/C13H20N2O4S/c1-2-4-10(13(18)19)15-12(17)11(16)9(14)7-8-5-3-6-20-8/h3,5-6,9-11,16H,2,4,7,14H2,1H3,(H,15,17)(H,18,19)/t9-,10-,11+/m0/s1" 36D InChIKey InChI 1.03 JIAWDFUANYGAGK-GARJFASQSA-N 36D SMILES_CANONICAL CACTVS 3.385 "CCC[C@H](NC(=O)[C@H](O)[C@@H](N)Cc1sccc1)C(O)=O" 36D SMILES CACTVS 3.385 "CCC[CH](NC(=O)[CH](O)[CH](N)Cc1sccc1)C(O)=O" 36D SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCC[C@@H](C(=O)O)NC(=O)[C@@H]([C@H](Cc1cccs1)N)O" 36D SMILES "OpenEye OEToolkits" 1.9.2 "CCCC(C(=O)O)NC(=O)C(C(Cc1cccs1)N)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 36D "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2R,3S)-3-amino-2-hydroxy-4-(thiophen-2-yl)butanoyl]-L-norvaline" 36D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-[[(2R,3S)-3-azanyl-2-oxidanyl-4-thiophen-2-yl-butanoyl]amino]pentanoic 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 36D "Create component" 2014-06-24 RCSB 36D "Modify descriptor" 2014-09-05 RCSB 36D "Initial release" 2015-07-29 RCSB #