data_0EH # _chem_comp.id 0EH _chem_comp.name "(2R)-2-amino-2-methylnonanoic acid" _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H21 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-12-26 _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 187.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0EH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3V3B _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 0EH O OAD O 0 1 N N N Y N Y 8.874 3.921 -1.695 -3.423 -1.692 0.216 OAD 0EH 1 0EH C CAE C 0 1 N N N Y N Y 9.774 4.730 -1.428 -3.492 -0.515 -0.045 CAE 0EH 2 0EH CA CAF C 0 1 N N R Y N N 9.566 5.802 -0.308 -2.271 0.359 0.083 CAF 0EH 3 0EH CAA CAA C 0 1 N N N N N N 9.968 7.204 -0.826 -2.271 1.036 1.455 CAA 0EH 4 0EH CAB CAB C 0 1 N N N N N N 8.097 5.840 0.136 -1.013 -0.499 -0.062 CAB 0EH 5 0EH N NAC N 0 1 N N N Y Y N 10.400 5.443 0.868 -2.289 1.384 -0.969 NAC 0EH 6 0EH CAO CAO C 0 1 N N N N N N 7.034 6.523 -0.629 0.227 0.387 0.069 CAO 0EH 7 0EH CAP CAP C 0 1 N N N N N N 5.736 5.974 0.017 1.485 -0.471 -0.076 CAP 0EH 8 0EH CAQ CAQ C 0 1 N N N N N N 4.520 6.814 -0.379 2.726 0.416 0.054 CAQ 0EH 9 0EH CAR CAR C 0 1 N N N N N N 3.864 6.247 -1.630 3.984 -0.442 -0.091 CAR 0EH 10 0EH CAS CAS C 0 1 N N N N N N 3.150 4.938 -1.287 5.224 0.444 0.040 CAS 0EH 11 0EH CAT CAT C 0 1 N N N N N N 3.442 3.975 -2.232 6.482 -0.414 -0.105 CAT 0EH 12 0EH H1 H2 H 0 1 N N N N N N 9.817 7.947 -0.029 -2.257 0.276 2.236 H2 0EH 13 0EH H3 H3 H 0 1 N N N N N N 11.027 7.195 -1.123 -1.387 1.668 1.548 H3 0EH 14 0EH H4 H4 H 0 1 N N N N N N 9.346 7.466 -1.694 -3.167 1.648 1.559 H4 0EH 15 0EH H5 H5 H 0 1 N N N N N N 8.096 6.304 1.133 -0.999 -1.260 0.719 H5 0EH 16 0EH H6 H6 H 0 1 N N N N N N 7.780 4.790 0.220 -1.013 -0.982 -1.039 H6 0EH 17 0EH H H7 H 0 1 N N N Y Y N 10.272 6.124 1.589 -2.289 0.961 -1.885 H7 0EH 18 0EH H2 H8 H 0 1 N Y N Y Y N 10.127 4.543 1.208 -3.077 2.004 -0.856 H8 0EH 19 0EH H10 H10 H 0 1 N N N N N N 7.085 6.263 -1.697 0.214 1.148 -0.712 H10 0EH 20 0EH H11 H11 H 0 1 N N N N N N 7.102 7.615 -0.514 0.227 0.870 1.046 H11 0EH 21 0EH H12 H12 H 0 1 N N N N N N 5.580 4.938 -0.317 1.499 -1.231 0.705 H12 0EH 22 0EH H13 H13 H 0 1 N N N N N N 5.844 5.994 1.111 1.485 -0.953 -1.054 H13 0EH 23 0EH H14 H14 H 0 1 N N N N N N 4.842 7.847 -0.576 2.712 1.176 -0.727 H14 0EH 24 0EH H15 H15 H 0 1 N N N N N N 3.792 6.808 0.446 2.726 0.899 1.031 H15 0EH 25 0EH H16 H16 H 0 1 N N N N N N 4.634 6.055 -2.392 3.997 -1.203 0.690 H16 0EH 26 0EH H17 H17 H 0 1 N N N N N N 3.134 6.971 -2.020 3.984 -0.925 -1.068 H17 0EH 27 0EH H18 H18 H 0 1 N N N N N N 2.064 5.111 -1.268 5.211 1.205 -0.741 H18 0EH 28 0EH H19 H19 H 0 1 N N N N N N 3.484 4.590 -0.298 5.224 0.927 1.017 H19 0EH 29 0EH H20 H20 H 0 1 N N N N N N 2.924 3.039 -1.975 6.495 -1.174 0.675 H20 0EH 30 0EH H21 H21 H 0 1 N N N N N N 3.108 4.319 -3.222 6.482 -0.896 -1.083 H21 0EH 31 0EH H22 H22 H 0 1 N N N N N N 4.528 3.799 -2.253 7.365 0.218 -0.013 H22 0EH 32 0EH OXT O1 O 0 1 N Y N Y N Y ? ? ? -4.656 0.015 -0.455 O1 0EH 33 0EH HXT H1 H 0 1 N Y N Y N Y ? ? ? -5.410 -0.586 -0.526 H1 0EH 34 # 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 0EH CAT CAS SING N N 1 0EH O C DOUB N N 2 0EH CAR CAS SING N N 3 0EH CAR CAQ SING N N 4 0EH C CA SING N N 5 0EH CAA CA SING N N 6 0EH CAO CAP SING N N 7 0EH CAO CAB SING N N 8 0EH CAQ CAP SING N N 9 0EH CA CAB SING N N 10 0EH CA N SING N N 11 0EH CAA H1 SING N N 12 0EH CAA H3 SING N N 13 0EH CAA H4 SING N N 14 0EH CAB H5 SING N N 15 0EH CAB H6 SING N N 16 0EH N H SING N N 17 0EH N H2 SING N N 18 0EH CAO H10 SING N N 19 0EH CAO H11 SING N N 20 0EH CAP H12 SING N N 21 0EH CAP H13 SING N N 22 0EH CAQ H14 SING N N 23 0EH CAQ H15 SING N N 24 0EH CAR H16 SING N N 25 0EH CAR H17 SING N N 26 0EH CAS H18 SING N N 27 0EH CAS H19 SING N N 28 0EH CAT H20 SING N N 29 0EH CAT H21 SING N N 30 0EH CAT H22 SING N N 31 0EH C OXT SING N N 32 0EH OXT HXT SING N N 33 # 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 0EH SMILES ACDLabs 12.01 "O=C(O)C(N)(CCCCCCC)C" 0EH InChI InChI 1.03 "InChI=1S/C10H21NO2/c1-3-4-5-6-7-8-10(2,11)9(12)13/h3-8,11H2,1-2H3,(H,12,13)/t10-/m1/s1" 0EH InChIKey InChI 1.03 MLEJPUOWUJAQAF-SNVBAGLBSA-N 0EH SMILES_CANONICAL CACTVS 3.370 "CCCCCCC[C@@](C)(N)C(O)=O" 0EH SMILES CACTVS 3.370 "CCCCCCC[C](C)(N)C(O)=O" 0EH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCC[C@](C)(C(=O)O)N" 0EH SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCC(C)(C(=O)O)N" # 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 0EH "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-amino-2-methylnonanoic acid" 0EH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-azanyl-2-methyl-nonanoic 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 0EH "Create component" 2011-12-26 RCSB 0EH "Modify leaving atom flag" 2013-11-05 RCSB 0EH "Modify backbone" 2023-11-03 PDBE #