data_32L # _chem_comp.id 32L _chem_comp.name "ethyl (3S,4S)-4-amino-3-hydroxy-6-methylheptanoate" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H21 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-27 _chem_comp.pdbx_modified_date 2023-11-03 _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 203.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 32L _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 1APU _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 32L N N N 0 1 N N N Y Y N 21.900 9.775 20.885 1.611 0.738 1.590 N 32L 1 32L CA CA C 0 1 N N S Y N N 23.340 10.117 20.875 1.544 0.398 0.163 CA 32L 2 32L CB CB C 0 1 N N N N N N 23.974 9.653 19.550 2.717 -0.516 -0.199 CB 32L 3 32L CG CG C 0 1 N N N N N N 23.768 8.178 19.241 4.030 0.252 -0.035 CG 32L 4 32L CD1 CD1 C 0 1 N N N N N N 24.237 7.853 17.832 5.208 -0.700 -0.257 CD1 32L 5 32L CD2 CD2 C 0 1 N N N N N N 24.468 7.282 20.276 4.090 1.385 -1.062 CD2 32L 6 32L CH CH C 0 1 N N S Y N N 23.483 11.637 21.104 0.227 -0.325 -0.127 CH 32L 7 32L OH OH O 0 1 N N N N N N 23.031 12.414 20.168 0.157 -1.520 0.652 OH 32L 8 32L CM CM C 0 1 N N N Y N N 22.643 11.806 22.374 -0.946 0.589 0.235 CM 32L 9 32L C C C 0 1 N N N Y N Y 23.603 12.326 23.428 -2.240 -0.073 -0.165 C 32L 10 32L O O O 0 1 N N N Y N Y 23.936 11.470 24.305 -2.225 -1.163 -0.686 O 32L 11 32L OXT OXT O 0 1 N N N Y N Y 23.226 13.602 23.634 -3.409 0.549 0.058 OXT 32L 12 32L C9 C9 C 0 1 N N N N N N 22.095 13.865 24.563 -4.615 -0.147 -0.353 C9 32L 13 32L C10 C10 C 0 1 N N N N N N 22.540 14.783 25.690 -5.837 0.710 -0.021 C10 32L 14 32L H H1 H 0 1 N N N Y Y N 21.491 10.077 21.746 1.668 -0.093 2.159 H1 32L 15 32L H2 H2 H 0 1 N Y N Y Y N 21.444 10.231 20.121 2.385 1.358 1.778 H2 32L 16 32L HA H4 H 0 1 N N N Y N N 23.842 9.593 21.702 1.597 1.310 -0.431 H4 32L 17 32L H5 H5 H 0 1 N N N N N N 25.056 9.847 19.599 2.719 -1.383 0.461 H5 32L 18 32L H6 H6 H 0 1 N N N N N N 23.533 10.241 18.732 2.615 -0.845 -1.233 H6 32L 19 32L H7 H7 H 0 1 N N N N N N 22.689 7.970 19.294 4.084 0.669 0.970 H7 32L 20 32L H8 H8 H 0 1 N N N N N N 24.079 6.783 17.630 6.143 -0.150 -0.151 H8 32L 21 32L H9 H9 H 0 1 N N N N N N 23.664 8.451 17.108 5.171 -1.501 0.481 H9 32L 22 32L H10 H10 H 0 1 N N N N N N 25.307 8.090 17.738 5.148 -1.125 -1.258 H10 32L 23 32L H11 H11 H 0 1 N N N N N N 24.111 7.538 21.284 3.251 2.062 -0.905 H11 32L 24 32L H12 H12 H 0 1 N N N N N N 24.239 6.228 20.063 5.026 1.932 -0.946 H12 32L 25 32L H13 H13 H 0 1 N N N N N N 25.555 7.439 20.221 4.036 0.967 -2.067 H13 32L 26 32L H14 H14 H 0 1 N N N Y N N 24.533 11.854 21.348 0.177 -0.577 -1.186 H14 32L 27 32L H15 H15 H 0 1 N N N N N N 23.171 13.321 20.414 0.196 -1.371 1.606 H15 32L 28 32L H16 H16 H 0 1 N N N Y N N 21.830 12.528 22.204 -0.948 0.770 1.309 H16 32L 29 32L H17 H17 H 0 1 N N N Y N N 22.217 10.841 22.685 -0.845 1.537 -0.293 H17 32L 30 32L H18 H18 H 0 1 N N N N N N 21.274 14.343 24.009 -4.581 -0.331 -1.427 H18 32L 31 32L H19 H19 H 0 1 N N N N N N 21.745 12.912 24.988 -4.683 -1.098 0.176 H19 32L 32 32L H20 H20 H 0 1 N N N N N N 21.694 14.968 26.368 -5.871 0.894 1.053 H20 32L 33 32L H21 H21 H 0 1 N N N N N N 23.360 14.307 26.248 -5.769 1.661 -0.550 H21 32L 34 32L H22 H22 H 0 1 N N N N N N 22.888 15.738 25.269 -6.742 0.188 -0.329 H22 32L 35 # 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 32L CD1 CG SING N N 1 32L CG CB SING N N 2 32L CG CD2 SING N N 3 32L CB CA SING N N 4 32L OH CH SING N N 5 32L CA N SING N N 6 32L CA CH SING N N 7 32L CH CM SING N N 8 32L CM C SING N N 9 32L C OXT SING N N 10 32L C O DOUB N N 11 32L OXT C9 SING N N 12 32L C9 C10 SING N N 13 32L N H SING N N 14 32L N H2 SING N N 15 32L CA HA SING N N 16 32L CB H5 SING N N 17 32L CB H6 SING N N 18 32L CG H7 SING N N 19 32L CD1 H8 SING N N 20 32L CD1 H9 SING N N 21 32L CD1 H10 SING N N 22 32L CD2 H11 SING N N 23 32L CD2 H12 SING N N 24 32L CD2 H13 SING N N 25 32L CH H14 SING N N 26 32L OH H15 SING N N 27 32L CM H16 SING N N 28 32L CM H17 SING N N 29 32L C9 H18 SING N N 30 32L C9 H19 SING N N 31 32L C10 H20 SING N N 32 32L C10 H21 SING N N 33 32L C10 H22 SING N N 34 # 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 32L SMILES ACDLabs 12.01 "O=C(OCC)CC(O)C(N)CC(C)C" 32L InChI InChI 1.03 "InChI=1S/C10H21NO3/c1-4-14-10(13)6-9(12)8(11)5-7(2)3/h7-9,12H,4-6,11H2,1-3H3/t8-,9-/m0/s1" 32L InChIKey InChI 1.03 WHQQUBMCFYWHIS-IUCAKERBSA-N 32L SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)C[C@H](O)[C@@H](N)CC(C)C" 32L SMILES CACTVS 3.385 "CCOC(=O)C[CH](O)[CH](N)CC(C)C" 32L SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOC(=O)C[C@@H]([C@H](CC(C)C)N)O" 32L SMILES "OpenEye OEToolkits" 1.7.6 "CCOC(=O)CC(C(CC(C)C)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 32L "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl (3S,4S)-4-amino-3-hydroxy-6-methylheptanoate" 32L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "ethyl (3S,4S)-4-azanyl-6-methyl-3-oxidanyl-heptanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 32L "Create component" 2014-05-27 RCSB 32L "Initial release" 2014-06-04 RCSB 32L "Modify backbone" 2023-11-03 PDBE #