data_1E3 # _chem_comp.id 1E3 _chem_comp.name "(2S)-2,9-diaminononanoic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H20 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-18 _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 188.267 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1E3 _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 4I80 _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 1E3 O O O 0 1 N N N Y N Y -40.707 23.210 21.924 -4.969 -0.196 -0.899 O 1E3 1 1E3 C C C 0 1 N N N Y N Y -39.569 22.829 21.652 -4.307 0.304 -0.020 C 1E3 2 1E3 CA CA C 0 1 N N S Y N N -38.412 23.043 22.630 -3.050 -0.377 0.456 CA 1E3 3 1E3 N N N 0 1 N N N Y Y N -38.355 24.459 23.019 -3.090 -1.797 0.080 N 1E3 4 1E3 CB CB C 0 1 N N N N N N -38.603 22.145 23.853 -1.833 0.288 -0.189 CB 1E3 5 1E3 CAJ CAJ C 0 1 N N N N N N -37.822 22.719 25.036 -0.553 -0.320 0.389 CAJ 1E3 6 1E3 CAI CAI C 0 1 N N N N N N -38.212 21.976 26.315 0.664 0.345 -0.257 CAI 1E3 7 1E3 CAH CAH C 0 1 N N N N N N -36.992 21.237 26.869 1.943 -0.262 0.321 CAH 1E3 8 1E3 CAG CAG C 0 1 N N N N N N -37.411 20.389 28.072 3.161 0.403 -0.325 CAG 1E3 9 1E3 CAF CAF C 0 1 N N N N N N -37.586 18.934 27.635 4.440 -0.205 0.253 CAF 1E3 10 1E3 CAE CAE C 0 1 N N N N N N -37.319 18.008 28.823 5.657 0.460 -0.393 CAE 1E3 11 1E3 NAA NAA N 0 1 N N N N N N -36.935 16.664 28.368 6.886 -0.123 0.162 NAA 1E3 12 1E3 OXT OXT O 0 1 N Y N Y N Y -39.443 21.835 20.883 -4.688 1.469 0.527 OXT 1E3 13 1E3 HA H1 H 0 1 N N N Y N N -37.473 22.762 22.131 -2.979 -0.291 1.541 H1 1E3 14 1E3 H2 H2 H 0 1 N Y N Y Y N -37.599 24.599 23.658 -3.156 -1.904 -0.921 H2 1E3 15 1E3 H H3 H 0 1 N N N Y Y N -38.212 25.023 22.205 -2.288 -2.290 0.444 H3 1E3 16 1E3 H5 H5 H 0 1 N N N N N N -39.672 22.096 24.109 -1.859 0.124 -1.267 H5 1E3 17 1E3 H6 H6 H 0 1 N N N N N N -38.234 21.134 23.626 -1.852 1.358 0.016 H6 1E3 18 1E3 H7 H7 H 0 1 N N N N N N -36.744 22.598 24.856 -0.528 -0.156 1.466 H7 1E3 19 1E3 H8 H8 H 0 1 N N N N N N -38.058 23.788 25.147 -0.534 -1.390 0.183 H8 1E3 20 1E3 H9 H9 H 0 1 N N N N N N -38.574 22.698 27.062 0.638 0.182 -1.335 H9 1E3 21 1E3 H10 H10 H 0 1 N N N N N N -39.008 21.251 26.090 0.645 1.416 -0.052 H10 1E3 22 1E3 H11 H11 H 0 1 N N N N N N -36.573 20.585 26.089 1.969 -0.099 1.398 H11 1E3 23 1E3 H12 H12 H 0 1 N N N N N N -36.232 21.968 27.183 1.962 -1.332 0.115 H12 1E3 24 1E3 H13 H13 H 0 1 N N N N N N -36.635 20.447 28.850 3.135 0.240 -1.403 H13 1E3 25 1E3 H14 H14 H 0 1 N N N N N N -38.362 20.768 28.474 3.141 1.473 -0.119 H14 1E3 26 1E3 H15 H15 H 0 1 N N N N N N -38.614 18.781 27.275 4.466 -0.041 1.330 H15 1E3 27 1E3 H16 H16 H 0 1 N N N N N N -36.876 18.706 26.826 4.459 -1.275 0.047 H16 1E3 28 1E3 H17 H17 H 0 1 N N N N N N -36.504 18.428 29.431 5.632 0.297 -1.470 H17 1E3 29 1E3 H18 H18 H 0 1 N N N N N N -38.231 17.934 29.433 5.638 1.531 -0.187 H18 1E3 30 1E3 H19 H19 H 0 1 N N N N N N -36.766 16.079 29.161 6.897 -1.125 0.041 H19 1E3 31 1E3 H20 H20 H 0 1 N Y N N N N -37.674 16.275 27.818 7.705 0.300 -0.249 H20 1E3 32 1E3 HXT HXT H 0 1 N Y N Y N Y -40.302 21.524 20.624 -5.499 1.870 0.186 HXT 1E3 33 # 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 1E3 C O DOUB N N 1 1E3 C CA SING N N 2 1E3 CA N SING N N 3 1E3 CA CB SING N N 4 1E3 CB CAJ SING N N 5 1E3 CAJ CAI SING N N 6 1E3 CAI CAH SING N N 7 1E3 CAH CAG SING N N 8 1E3 CAF CAG SING N N 9 1E3 CAF CAE SING N N 10 1E3 NAA CAE SING N N 11 1E3 C OXT SING N N 12 1E3 CA HA SING N N 13 1E3 N H2 SING N N 14 1E3 N H SING N N 15 1E3 CB H5 SING N N 16 1E3 CB H6 SING N N 17 1E3 CAJ H7 SING N N 18 1E3 CAJ H8 SING N N 19 1E3 CAI H9 SING N N 20 1E3 CAI H10 SING N N 21 1E3 CAH H11 SING N N 22 1E3 CAH H12 SING N N 23 1E3 CAG H13 SING N N 24 1E3 CAG H14 SING N N 25 1E3 CAF H15 SING N N 26 1E3 CAF H16 SING N N 27 1E3 CAE H17 SING N N 28 1E3 CAE H18 SING N N 29 1E3 NAA H19 SING N N 30 1E3 NAA H20 SING N N 31 1E3 OXT HXT SING N N 32 # 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 1E3 SMILES ACDLabs 12.01 "O=C(O)C(N)CCCCCCCN" 1E3 InChI InChI 1.03 "InChI=1S/C9H20N2O2/c10-7-5-3-1-2-4-6-8(11)9(12)13/h8H,1-7,10-11H2,(H,12,13)/t8-/m0/s1" 1E3 InChIKey InChI 1.03 KEBGMMXWUKWKGB-QMMMGPOBSA-N 1E3 SMILES_CANONICAL CACTVS 3.370 "NCCCCCCC[C@H](N)C(O)=O" 1E3 SMILES CACTVS 3.370 "NCCCCCCC[CH](N)C(O)=O" 1E3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CCC[C@@H](C(=O)O)N)CCCN" 1E3 SMILES "OpenEye OEToolkits" 1.7.6 "C(CCCC(C(=O)O)N)CCCN" # 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 1E3 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2,9-diaminononanoic acid" 1E3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2,9-bis(azanyl)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 1E3 "Create component" 2012-12-18 RCSB 1E3 "Initial release" 2013-03-06 RCSB 1E3 "Modify backbone" 2023-11-03 PDBE #