data_XXA # _chem_comp.id XXA _chem_comp.name "2,4,5-trideoxy-2-(methylamino)-4-[(2E)-penta-2,4-dien-1-yl]-L-xylonic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H19 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-19 _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 213.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XXA _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 3ODI _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 XXA C C C 0 1 N N N Y N Y 5.753 -31.936 27.557 3.267 -0.416 -0.119 C XXA 1 XXA N N N 0 1 N N N Y Y N 8.081 -31.567 26.690 1.732 1.408 -0.590 N XXA 2 XXA O O O 0 1 N N N Y N Y 5.657 -32.948 26.857 3.889 -0.005 -1.069 O XXA 3 XXA CA CA C 0 1 N N S Y N N 6.938 -31.013 27.428 1.994 0.271 0.303 CA XXA 4 XXA CB CB C 0 1 N N R N N N 6.500 -29.608 26.959 0.830 -0.718 0.224 CB XXA 5 XXA CE CE C 0 1 N N N N N N 6.484 -26.456 27.472 -2.945 -0.240 0.634 CE XXA 6 XXA CH CH C 0 1 N N N N N N 4.610 -25.205 28.360 -5.172 0.377 -0.105 CH XXA 7 XXA CN CN C 0 1 N N N N N N 7.968 -31.777 25.245 2.454 2.606 -0.142 CN XXA 8 XXA CT CT C 0 1 N N N N N N 3.410 -24.662 28.167 -6.129 0.271 -1.020 CT XXA 9 XXA CZ CZ C 0 1 N N N N N N 5.277 -25.928 27.268 -3.902 -0.345 -0.281 CZ XXA 10 XXA CD1 CD1 C 0 1 N N N N N N 8.533 -28.479 28.076 -0.414 0.608 1.939 CD1 XXA 11 XXA CD2 CD2 C 0 1 N N N N N N 7.195 -27.208 26.358 -1.645 -0.979 0.453 CD2 XXA 12 XXA OG1 OG1 O 0 1 N N N N N N 5.775 -29.748 25.750 0.767 -1.277 -1.089 OG1 XXA 13 XXA CG2 CG2 C 0 1 N N R N N N 7.660 -28.595 26.817 -0.480 0.010 0.532 CG2 XXA 14 XXA OXT OXT O 0 1 N Y N Y N Y 4.725 -31.635 28.504 3.706 -1.489 0.558 O3 XXA 15 XXA H H1 H 0 1 N Y N Y Y N 8.838 -30.927 26.822 1.967 1.179 -1.544 H1 XXA 16 XXA HA HA H 0 1 N N N Y N N 7.348 -30.901 28.442 2.097 0.630 1.327 HA XXA 17 XXA HB HB H 0 1 N N N N N N 5.862 -29.176 27.744 0.981 -1.516 0.951 HB XXA 18 XXA HE HE H 0 1 N N N N N N 6.960 -26.349 28.435 -3.099 0.375 1.508 HE XXA 19 XXA HH HH H 0 1 N N N N N N 5.094 -25.114 29.321 -5.326 0.992 0.770 HH XXA 20 XXA HN HN H 0 1 N N N N N N 8.910 -32.195 24.860 2.242 3.433 -0.821 HN XXA 21 XXA HNA HNA H 0 1 N N N N N N 7.145 -32.478 25.040 2.129 2.871 0.864 HNA XXA 22 XXA H8 H8 H 0 1 N N N N N N 7.764 -30.816 24.750 3.525 2.405 -0.137 H8 XXA 23 XXA HT HT H 0 1 N N N N N N 2.922 -24.131 28.971 -7.062 0.801 -0.890 HT XXA 24 XXA HTA HTA H 0 1 N N N N N N 2.925 -24.752 27.206 -5.975 -0.344 -1.894 HTA XXA 25 XXA HZ HZ H 0 1 N N N N N N 4.793 -26.031 26.308 -3.749 -0.961 -1.156 HZ XXA 26 XXA HD1 HD1 H 0 1 N N N N N N 8.858 -29.482 28.391 0.416 1.313 1.995 HD1 XXA 27 XXA HD1A HD1A H 0 0 N N N N N N 9.416 -27.861 27.854 -1.347 1.127 2.158 HD1A XXA 28 XXA HD1B HD1B H 0 0 N N N N N N 7.951 -28.011 28.884 -0.262 -0.190 2.666 HD1B XXA 29 XXA HD2 HD2 H 0 1 N N N N N N 6.500 -27.330 25.514 -1.540 -1.727 1.238 HD2 XXA 30 XXA HD2A HD2A H 0 0 N N N N N N 8.074 -26.626 26.045 -1.639 -1.471 -0.520 HD2A XXA 31 XXA HOG1 HOG1 H 0 0 N N N N N N 5.497 -28.892 25.446 0.633 -0.622 -1.789 HOG1 XXA 32 XXA HG2 HG2 H 0 1 N N N N N N 8.291 -29.018 26.021 -0.632 0.808 -0.195 HG2 XXA 33 XXA HXT HXT H 0 1 N Y N Y N Y 4.053 -32.305 28.466 4.525 -1.899 0.248 H19 XXA 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 XXA C OXT SING N N 1 XXA N CA SING N N 2 XXA O C DOUB N N 3 XXA CA C SING N N 4 XXA CB CA SING N N 5 XXA CN N SING N N 6 XXA CT CH DOUB N N 7 XXA CZ CE DOUB N N 8 XXA CZ CH SING N N 9 XXA CD2 CE SING N N 10 XXA CD2 CG2 SING N N 11 XXA OG1 CB SING N N 12 XXA CG2 CB SING N N 13 XXA CG2 CD1 SING N N 14 XXA N H SING N N 15 XXA CA HA SING N N 16 XXA CB HB SING N N 17 XXA CE HE SING N E 18 XXA CH HH SING N N 19 XXA CN HN SING N N 20 XXA CN HNA SING N N 21 XXA CN H8 SING N N 22 XXA CT HT SING N N 23 XXA CT HTA SING N N 24 XXA CZ HZ SING N N 25 XXA CD1 HD1 SING N N 26 XXA CD1 HD1A SING N N 27 XXA CD1 HD1B SING N N 28 XXA CD2 HD2 SING N N 29 XXA CD2 HD2A SING N N 30 XXA OG1 HOG1 SING N N 31 XXA CG2 HG2 SING N N 32 XXA 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 XXA SMILES ACDLabs 12.01 "O=C(O)C(NC)C(O)C(C/C=C/C=C)C" XXA SMILES_CANONICAL CACTVS 3.370 "CN[C@@H]([C@H](O)[C@H](C)C/C=C/C=C)C(O)=O" XXA SMILES CACTVS 3.370 "CN[CH]([CH](O)[CH](C)CC=CC=C)C(O)=O" XXA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H](C/C=C/C=C)[C@H]([C@@H](C(=O)O)NC)O" XXA SMILES "OpenEye OEToolkits" 1.7.0 "CC(CC=CC=C)C(C(C(=O)O)NC)O" XXA InChI InChI 1.03 "InChI=1S/C11H19NO3/c1-4-5-6-7-8(2)10(13)9(12-3)11(14)15/h4-6,8-10,12-13H,1,7H2,2-3H3,(H,14,15)/b6-5+/t8-,9+,10-/m1/s1" XXA InChIKey InChI 1.03 NEXZFPQXALQHRJ-RNWMEYJFSA-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 XXA "SYSTEMATIC NAME" ACDLabs 12.01 "2,4,5-trideoxy-2-(methylamino)-4-[(2E)-penta-2,4-dien-1-yl]-L-xylonic acid" XXA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)nona-6,8-dienoic 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 XXA "Create component" 2010-11-19 RCSB XXA "Modify descriptor" 2011-06-04 RCSB XXA "Modify backbone" 2023-11-03 PDBE #