data_1TX # _chem_comp.id 1TX _chem_comp.name "(2S)-2-amino-7-methoxy-7-oxoheptanoic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H15 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-17 _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 189.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1TX _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 4KTY _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 1TX C C13 C 0 1 N N N Y N Y 54.497 73.176 11.247 3.988 -0.367 0.005 C13 1TX 1 1TX C21 C21 C 0 1 N N N N N N 53.637 71.950 9.285 1.513 -0.236 -0.078 C21 1TX 2 1TX C22 C22 C 0 1 N N N N N N 52.846 70.753 8.710 0.294 0.546 0.415 C22 1TX 3 1TX C24 C24 C 0 1 N N N N N N 54.479 70.158 7.022 -2.203 0.626 0.446 C24 1TX 4 1TX C26 C26 C 0 1 N N N N N N 57.016 71.680 4.600 -5.831 -0.276 -0.162 C26 1TX 5 1TX O O8 O 0 1 N N N Y N Y 54.458 74.372 10.988 4.631 -0.088 -0.979 O8 1TX 6 1TX CA C14 C 0 1 N N S Y N N 53.400 72.243 10.767 2.791 0.467 0.384 C14 1TX 7 1TX N N7 N 0 1 N N N Y Y N 52.144 72.983 10.886 2.886 1.783 -0.262 N7 1TX 8 1TX C23 C23 C 0 1 N N N N N N 53.025 70.584 7.194 -0.984 -0.157 -0.047 C23 1TX 9 1TX C25 C25 C 0 1 N N N N N N 55.065 71.037 5.966 -3.462 -0.067 -0.009 C25 1TX 10 1TX O13 O13 O 0 1 N N N N N N 54.390 71.908 5.425 -3.391 -1.082 -0.660 O13 1TX 11 1TX O14 O14 O 0 1 N N N N N N 56.435 70.822 5.576 -4.662 0.444 0.310 O14 1TX 12 1TX H5 H5 H 0 1 N N N N N N 54.709 71.746 9.147 1.486 -1.246 0.331 H5 1TX 13 1TX H6 H6 H 0 1 N N N N N N 53.358 72.847 8.713 1.498 -0.284 -1.167 H6 1TX 14 1TX H7 H7 H 0 1 N N N N N N 51.777 70.906 8.921 0.309 0.595 1.504 H7 1TX 15 1TX H8 H8 H 0 1 N N N N N N 53.190 69.834 9.208 0.321 1.556 0.006 H8 1TX 16 1TX H9 H9 H 0 1 N N N N N N 54.530 69.105 6.709 -2.188 0.674 1.535 H9 1TX 17 1TX H10 H10 H 0 1 N N N N N N 55.026 70.287 7.968 -2.176 1.636 0.037 H10 1TX 18 1TX H11 H11 H 0 1 N N N N N N 58.059 71.379 4.421 -5.825 -1.286 0.247 H11 1TX 19 1TX H12 H12 H 0 1 N N N N N N 56.447 71.606 3.662 -6.733 0.242 0.164 H12 1TX 20 1TX H13 H13 H 0 1 N N N N N N 56.992 72.718 4.963 -5.813 -0.325 -1.251 H13 1TX 21 1TX HA H24 H 0 1 N N N Y N N 53.386 71.313 11.354 2.765 0.595 1.466 H24 1TX 22 1TX H H25 H 0 1 N N N Y Y N 51.967 73.187 11.849 2.912 1.691 -1.267 H25 1TX 23 1TX H34 H34 H 0 1 N N N N N N 52.835 71.534 6.672 -0.999 -0.205 -1.136 H34 1TX 24 1TX H35 H35 H 0 1 N N N N N N 52.346 69.810 6.807 -1.011 -1.167 0.362 H35 1TX 25 1TX H2 H2 H 0 1 N Y N Y Y N 52.211 73.838 10.371 2.129 2.384 0.027 H2 1TX 26 1TX OXT OXT O 0 1 N Y N Y N Y ? ? ? 4.336 -1.422 0.758 OXT 1TX 27 1TX HXT HXT H 0 1 N Y N Y N Y ? ? ? 5.109 -1.929 0.474 HXT 1TX 28 # 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 1TX C26 O14 SING N N 1 1TX O13 C25 DOUB N N 2 1TX O14 C25 SING N N 3 1TX C25 C24 SING N N 4 1TX C24 C23 SING N N 5 1TX C23 C22 SING N N 6 1TX C22 C21 SING N N 7 1TX C21 CA SING N N 8 1TX CA N SING N N 9 1TX CA C SING N N 10 1TX O C DOUB N N 11 1TX C21 H5 SING N N 12 1TX C21 H6 SING N N 13 1TX C22 H7 SING N N 14 1TX C22 H8 SING N N 15 1TX C24 H9 SING N N 16 1TX C24 H10 SING N N 17 1TX C26 H11 SING N N 18 1TX C26 H12 SING N N 19 1TX C26 H13 SING N N 20 1TX CA HA SING N N 21 1TX N H SING N N 22 1TX C23 H34 SING N N 23 1TX C23 H35 SING N N 24 1TX N H2 SING N N 25 1TX C OXT SING N N 26 1TX OXT HXT SING N N 27 # 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 1TX SMILES ACDLabs 12.01 "O=C(OC)CCCCC(C(=O)O)N" 1TX InChI InChI 1.03 "InChI=1S/C8H15NO4/c1-13-7(10)5-3-2-4-6(9)8(11)12/h6H,2-5,9H2,1H3,(H,11,12)/t6-/m0/s1" 1TX InChIKey InChI 1.03 JDVRHBSRVFYFOR-LURJTMIESA-N 1TX SMILES_CANONICAL CACTVS 3.370 "COC(=O)CCCC[C@H](N)C(O)=O" 1TX SMILES CACTVS 3.370 "COC(=O)CCCC[CH](N)C(O)=O" 1TX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COC(=O)CCCC[C@@H](C(=O)O)N" 1TX SMILES "OpenEye OEToolkits" 1.7.6 "COC(=O)CCCCC(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 1TX "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-7-methoxy-7-oxoheptanoic acid" 1TX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-7-methoxy-7-oxidanylidene-heptanoic 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 1TX "Create component" 2013-06-17 RCSB 1TX "Initial release" 2013-12-04 RCSB 1TX "Modify backbone" 2023-11-03 PDBE #