data_5OM # _chem_comp.id 5OM _chem_comp.name "(2S)-2-amino-8,8-dihydroxy-8-[(2S)-oxiran-2-yl]octanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H19 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-29 _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 233.262 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5OM _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 5EFJ _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 5OM O01 O01 O 0 1 N N N N N N -7.640 24.863 -5.830 -3.465 1.672 -0.094 O01 5OM 1 5OM C02 C02 C 0 1 N N N N N N -8.277 25.880 -5.110 -3.468 0.248 0.024 C02 5OM 2 5OM C03 C03 C 0 1 N N N N N N -7.412 27.148 -5.020 -2.178 -0.316 -0.576 C03 5OM 3 5OM C04 C04 C 0 1 N N N N N N -6.112 26.929 -4.244 -0.974 0.255 0.175 C04 5OM 4 5OM C05 C05 C 0 1 N N N N N N -5.270 28.234 -4.228 0.316 -0.309 -0.425 C05 5OM 5 5OM C06 C06 C 0 1 N N N N N N -3.775 27.976 -3.862 1.520 0.263 0.326 C06 5OM 6 5OM C07 C07 C 0 1 N N N N N N -3.033 29.332 -3.746 2.810 -0.301 -0.274 C07 5OM 7 5OM CA C08 C 0 1 N N S Y N N -1.570 29.158 -3.332 4.014 0.270 0.477 C08 5OM 8 5OM N N09 N 0 1 N N N Y Y N -1.102 30.449 -2.959 4.085 1.721 0.257 N09 5OM 9 5OM C C27 C 0 1 N N N Y N Y -0.840 28.439 -4.456 5.276 -0.378 -0.031 C27 5OM 10 5OM O O28 O 0 1 N N N Y N Y -0.676 27.234 -4.355 5.973 0.202 -0.830 O28 5OM 11 5OM O02 O02 O 0 1 N N N N N N -8.619 25.438 -3.793 -3.550 -0.115 1.403 O02 5OM 12 5OM C30 C30 C 0 1 N N S N N N -9.465 26.338 -5.973 -4.672 -0.323 -0.727 C30 5OM 13 5OM C31 C31 C 0 1 N N N N N N -10.345 27.222 -5.286 -6.066 -0.025 -0.171 C31 5OM 14 5OM O32 O32 O 0 1 N N N N N N -10.710 25.825 -5.494 -5.460 -1.314 -0.065 O32 5OM 15 5OM OXT OXT O 0 1 N Y N Y N Y -0.352 29.080 -5.670 5.627 -1.598 0.405 OXT 5OM 16 5OM H1 H1 H 0 1 N N N N N N -6.894 24.544 -5.336 -3.410 1.991 -1.006 H1 5OM 17 5OM H20 H2 H 0 1 N N N N N N -7.161 27.475 -6.040 -2.180 -1.402 -0.486 H2 5OM 18 5OM H3 H3 H 0 1 N N N N N N -7.993 27.934 -4.516 -2.115 -0.039 -1.628 H3 5OM 19 5OM H4 H4 H 0 1 N N N N N N -6.351 26.638 -3.210 -0.971 1.342 0.085 H4 5OM 20 5OM H5 H5 H 0 1 N N N N N N -5.532 26.128 -4.726 -1.037 -0.022 1.227 H5 5OM 21 5OM H6 H6 H 0 1 N N N N N N -5.314 28.695 -5.226 0.313 -1.395 -0.335 H6 5OM 22 5OM H7 H7 H 0 1 N N N N N N -5.701 28.923 -3.487 0.379 -0.032 -1.477 H7 5OM 23 5OM H8 H8 H 0 1 N N N N N N -3.719 27.443 -2.901 1.523 1.349 0.236 H8 5OM 24 5OM H9 H9 H 0 1 N N N N N N -3.305 27.366 -4.647 1.457 -0.014 1.378 H9 5OM 25 5OM H10 H10 H 0 1 N N N N N N -3.067 29.839 -4.722 2.807 -1.388 -0.184 H10 5OM 26 5OM H11 H11 H 0 1 N N N N N N -3.543 29.951 -2.993 2.873 -0.024 -1.326 H11 5OM 27 5OM HA H12 H 0 1 N N N Y N N -1.551 28.503 -2.449 3.906 0.069 1.543 H12 5OM 28 5OM H H13 H 0 1 N N N Y Y N -1.666 30.806 -2.214 4.834 2.132 0.794 H13 5OM 29 5OM H2 H14 H 0 1 N Y N Y Y N -0.151 30.384 -2.655 4.185 1.933 -0.725 H14 5OM 30 5OM H16 H16 H 0 1 N N N N N N -7.831 25.175 -3.332 -3.557 -1.069 1.559 H16 5OM 31 5OM H17 H17 H 0 1 N N N N N N -9.297 26.455 -7.054 -4.562 -0.401 -1.809 H17 5OM 32 5OM H18 H18 H 0 1 N N N N N N -10.090 27.581 -4.278 -6.133 0.581 0.732 H18 5OM 33 5OM H19 H19 H 0 1 N N N N N N -10.869 28.017 -5.837 -6.881 0.097 -0.884 H19 5OM 34 5OM HXT H20 H 0 1 N Y N Y N Y 0.044 28.428 -6.236 6.445 -1.973 0.050 H20 5OM 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 5OM C30 O32 SING N N 1 5OM C30 C31 SING N N 2 5OM C30 C02 SING N N 3 5OM O01 C02 SING N N 4 5OM O32 C31 SING N N 5 5OM C02 C03 SING N N 6 5OM C02 O02 SING N N 7 5OM C03 C04 SING N N 8 5OM C O DOUB N N 9 5OM C CA SING N N 10 5OM C04 C05 SING N N 11 5OM C05 C06 SING N N 12 5OM C06 C07 SING N N 13 5OM C07 CA SING N N 14 5OM CA N SING N N 15 5OM C OXT SING N N 16 5OM O01 H1 SING N N 17 5OM C03 H20 SING N N 18 5OM C03 H3 SING N N 19 5OM C04 H4 SING N N 20 5OM C04 H5 SING N N 21 5OM C05 H6 SING N N 22 5OM C05 H7 SING N N 23 5OM C06 H8 SING N N 24 5OM C06 H9 SING N N 25 5OM C07 H10 SING N N 26 5OM C07 H11 SING N N 27 5OM CA HA SING N N 28 5OM N H SING N N 29 5OM N H2 SING N N 30 5OM O02 H16 SING N N 31 5OM C30 H17 SING N N 32 5OM C31 H18 SING N N 33 5OM C31 H19 SING N N 34 5OM OXT HXT SING N N 35 # 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 5OM SMILES ACDLabs 12.01 "OC(CCCCCC(N)C(=O)O)(O)C1OC1" 5OM InChI InChI 1.03 "InChI=1S/C10H19NO5/c11-7(9(12)13)4-2-1-3-5-10(14,15)8-6-16-8/h7-8,14-15H,1-6,11H2,(H,12,13)/t7-,8-/m0/s1" 5OM InChIKey InChI 1.03 UAOBJHWYYLJIHG-YUMQZZPRSA-N 5OM SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCCCC(O)(O)[C@@H]1CO1)C(O)=O" 5OM SMILES CACTVS 3.385 "N[CH](CCCCCC(O)(O)[CH]1CO1)C(O)=O" 5OM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C1[C@H](O1)C(CCCCC[C@@H](C(=O)O)N)(O)O" 5OM SMILES "OpenEye OEToolkits" 2.0.4 "C1C(O1)C(CCCCCC(C(=O)O)N)(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 5OM "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-8,8-dihydroxy-8-[(2S)-oxiran-2-yl]octanoic acid" 5OM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-2-azanyl-8,8-bis(oxidanyl)-8-[(2~{S})-oxiran-2-yl]octanoic 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 5OM "Create component" 2015-10-29 RCSB 5OM "Modify atom id" 2016-02-18 RCSB 5OM "Initial release" 2016-07-27 RCSB 5OM "Modify backbone" 2023-11-03 PDBE #