data_XW1 # _chem_comp.id XW1 _chem_comp.name "(2S)-2-amino-7-ethoxy-7-oxoheptanoic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H17 N O4" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-14 _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 203.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XW1 _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 3S3P _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 XW1 C1 C1 C 0 1 N N N N N N -33.185 29.696 24.541 2.964 -0.147 0.064 C1 XW1 1 XW1 N N N 0 1 N N N Y Y N -39.695 33.082 23.035 -3.358 1.796 0.281 N XW1 2 XW1 CA CA C 0 1 N N S Y N N -38.468 32.531 22.406 -3.276 0.490 -0.386 CA XW1 3 XW1 C13 C13 C 0 1 N N N N N N -37.609 31.804 23.469 -2.014 -0.240 0.077 C13 XW1 4 XW1 C14 C14 C 0 1 N N N N N N -36.087 32.069 23.482 -0.777 0.531 -0.389 C14 XW1 5 XW1 C15 C15 C 0 1 N N N N N N -35.280 31.147 24.390 0.485 -0.199 0.074 C15 XW1 6 XW1 C17 C17 C 0 1 N N N N N N -33.854 30.972 24.011 1.721 0.572 -0.393 C17 XW1 7 XW1 C C C 0 1 N N N Y N Y -38.742 31.659 21.164 -4.489 -0.331 -0.034 C XW1 8 XW1 O O O 0 1 N N N Y N Y -39.516 30.703 21.260 -5.141 -0.057 0.945 O XW1 9 XW1 O91 O91 O 0 1 N N N N N N -33.894 28.738 24.852 2.871 -1.172 0.697 O91 XW1 10 XW1 O92 O92 O 0 1 N N N N N N -31.872 29.770 24.996 4.174 0.348 -0.238 O92 XW1 11 XW1 C93 C93 C 0 1 N N N N N N -30.841 30.221 24.162 5.328 -0.401 0.228 C93 XW1 12 XW1 C94 C94 C 0 1 N N N N N N -30.060 29.239 23.325 6.609 0.312 -0.208 C94 XW1 13 XW1 OXT OXT O 0 1 N Y N Y N Y -38.242 31.743 19.827 -4.845 -1.368 -0.809 OXT XW1 14 XW1 H HN H 0 1 N N N Y Y N -40.244 33.550 22.342 -3.396 1.688 1.284 HN XW1 15 XW1 H2 H2 H 0 1 N Y N Y Y N -40.228 32.336 23.435 -2.589 2.390 0.010 H2 XW1 16 XW1 HA HA H 0 1 N N N Y N N -37.892 33.383 22.015 -3.236 0.636 -1.466 HA XW1 17 XW1 H13 H13 H 0 1 N N N N N N -37.992 32.116 24.452 -2.011 -0.307 1.165 H13 XW1 18 XW1 H13A H13A H 0 0 N N N N N N -37.740 30.725 23.297 -1.998 -1.244 -0.349 H13A XW1 19 XW1 H14 H14 H 0 1 N N N N N N -35.716 31.935 22.455 -0.780 0.598 -1.477 H14 XW1 20 XW1 H14A H14A H 0 0 N N N N N N -35.931 33.101 23.830 -0.794 1.535 0.036 H14A XW1 21 XW1 H15 H15 H 0 1 N N N N N N -35.304 31.574 25.403 0.487 -0.266 1.162 H15 XW1 22 XW1 H9 H9 H 0 1 N N N N N N -35.755 30.155 24.363 0.501 -1.202 -0.352 H9 XW1 23 XW1 H17 H17 H 0 1 N N N N N N -33.296 31.831 24.413 1.705 1.576 0.033 H17 XW1 24 XW1 H111 H111 H 0 0 N N N N N N -33.804 30.941 22.913 1.718 0.640 -1.481 H111 XW1 25 XW1 H93 H93 H 0 1 N N N N N N -31.307 30.922 23.454 5.301 -0.468 1.316 H93 XW1 26 XW1 H11 H11 H 0 1 N N N N N N -30.108 30.710 24.821 5.306 -1.404 -0.198 H11 XW1 27 XW1 H94 H94 H 0 1 N N N N N N -29.299 29.778 22.741 6.635 0.379 -1.296 H94 XW1 28 XW1 H94A H94A H 0 0 N N N N N N -29.568 28.507 23.982 6.630 1.314 0.219 H94A XW1 29 XW1 H141 H141 H 0 0 N N N N N N -30.744 28.715 22.641 7.475 -0.251 0.142 H141 XW1 30 XW1 HXT HXT H 0 1 N Y N Y N Y -38.616 31.043 19.304 -5.631 -1.865 -0.543 HXT XW1 31 # 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 XW1 C1 O91 DOUB N N 1 XW1 C1 O92 SING N N 2 XW1 CA N SING N N 3 XW1 CA C13 SING N N 4 XW1 C13 C14 SING N N 5 XW1 C14 C15 SING N N 6 XW1 C17 C1 SING N N 7 XW1 C17 C15 SING N N 8 XW1 C CA SING N N 9 XW1 C O DOUB N N 10 XW1 C OXT SING N N 11 XW1 C93 O92 SING N N 12 XW1 C94 C93 SING N N 13 XW1 N H SING N N 14 XW1 N H2 SING N N 15 XW1 CA HA SING N N 16 XW1 C13 H13 SING N N 17 XW1 C13 H13A SING N N 18 XW1 C14 H14 SING N N 19 XW1 C14 H14A SING N N 20 XW1 C15 H15 SING N N 21 XW1 C15 H9 SING N N 22 XW1 C17 H17 SING N N 23 XW1 C17 H111 SING N N 24 XW1 C93 H93 SING N N 25 XW1 C93 H11 SING N N 26 XW1 C94 H94 SING N N 27 XW1 C94 H94A SING N N 28 XW1 C94 H141 SING N N 29 XW1 OXT HXT SING N N 30 # 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 XW1 SMILES ACDLabs 12.01 "O=C(OCC)CCCCC(C(=O)O)N" XW1 InChI InChI 1.03 "InChI=1S/C9H17NO4/c1-2-14-8(11)6-4-3-5-7(10)9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/t7-/m0/s1" XW1 InChIKey InChI 1.03 WDZFOWSMJZWELQ-ZETCQYMHSA-N XW1 SMILES_CANONICAL CACTVS 3.370 "CCOC(=O)CCCC[C@H](N)C(O)=O" XW1 SMILES CACTVS 3.370 "CCOC(=O)CCCC[CH](N)C(O)=O" XW1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCOC(=O)CCCC[C@@H](C(=O)O)N" XW1 SMILES "OpenEye OEToolkits" 1.7.2 "CCOC(=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 XW1 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-7-ethoxy-7-oxoheptanoic acid" XW1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-2-azanyl-7-ethoxy-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 XW1 "Create component" 2011-06-14 RCSB XW1 "Modify formula" 2011-08-09 RCSB XW1 "Other modification" 2011-08-10 RCSB XW1 "Modify backbone" 2023-11-03 PDBE #