data_HTM # _chem_comp.id HTM _chem_comp.name "3-hydroxypropyl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid" _chem_comp.type L-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C11 H17 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;6-(3-HYDROXYPROPOXY)-5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-4H-PYRAN-2-CARBOXYLIC ACID; 3-HYDROXYPROPYL ETHER MIMETIC; 3-hydroxypropyl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enosiduronic acid; 3-hydroxypropyl 2-acetamido-2,4-dideoxy-L-threo-hex-4-enosiduronic acid; 3-hydroxypropyl 2-acetamido-2,4-dideoxy-threo-hex-4-enosiduronic acid ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-11-28 _chem_comp.pdbx_modified_date 2020-07-17 _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 275.255 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HTM _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 2F12 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 HTM "6-(3-HYDROXYPROPOXY)-5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-4H-PYRAN-2-CARBOXYLIC ACID" PDB ? 2 HTM "3-HYDROXYPROPYL ETHER MIMETIC" PDB ? 3 HTM "3-hydroxypropyl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enosiduronic acid" PDB ? 4 HTM "3-hydroxypropyl 2-acetamido-2,4-dideoxy-L-threo-hex-4-enosiduronic acid" PDB ? 5 HTM "3-hydroxypropyl 2-acetamido-2,4-dideoxy-threo-hex-4-enosiduronic acid" PDB ? # # 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.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 HTM O1A O1A O 0 1 N N N 8.873 14.552 24.009 -2.543 -3.855 0.008 O1A HTM 1 HTM C1 C1 C 0 1 N N N 9.591 13.593 24.664 -1.450 -3.342 -0.128 C1 HTM 2 HTM C2 C2 C 0 1 N N N 10.005 13.777 26.009 -1.290 -1.888 0.055 C2 HTM 3 HTM C3 C3 C 0 1 N N N 10.821 12.701 26.737 -2.358 -1.169 0.368 C3 HTM 4 HTM C4 C4 C 0 1 N N S 11.208 13.142 28.193 -2.290 0.318 0.582 C4 HTM 5 HTM C5 C5 C 0 1 N N R 10.174 14.101 28.798 -0.995 0.864 -0.028 C5 HTM 6 HTM C6 C6 C 0 1 N N R 10.067 15.345 27.872 0.164 -0.036 0.420 C6 HTM 7 HTM C7 C7 C 0 1 N N N 8.875 17.617 27.465 2.553 -0.225 0.375 C7 HTM 8 HTM C8 C8 C 0 1 N N N 7.796 18.595 27.965 3.810 0.413 -0.223 C8 HTM 9 HTM C9 C9 C 0 1 N N N 6.469 18.318 27.596 5.047 -0.343 0.267 C9 HTM 10 HTM C10 C10 C 0 1 N N N 10.045 14.240 31.324 -1.348 3.269 -0.198 C10 HTM 11 HTM C11 C11 C 0 1 N N N 10.746 14.701 32.580 -1.113 4.677 0.284 C11 HTM 12 HTM N5 N5 N 0 1 N N N 10.648 14.454 30.153 -0.766 2.233 0.440 N5 HTM 13 HTM O1B O1B O 0 1 N N N 9.892 12.518 24.022 -0.382 -4.103 -0.442 O1B HTM 14 HTM O4 O4 O 0 1 N N N 11.341 11.936 28.995 -3.412 0.942 -0.045 O4 HTM 15 HTM O6 O6 O 0 1 N N N 9.628 14.919 26.548 -0.056 -1.349 -0.099 O6 HTM 16 HTM O7 O7 O 0 1 N N N 9.022 16.365 28.362 1.398 0.481 -0.083 O7 HTM 17 HTM O9 O9 O 0 1 N N N 5.433 19.122 27.986 6.220 0.252 -0.291 O9 HTM 18 HTM O10 O10 O 0 1 N N N 8.817 13.622 31.455 -2.060 3.067 -1.158 O10 HTM 19 HTM H3 H3 H 0 1 N N N 11.096 11.753 26.300 -3.310 -1.668 0.472 H3 HTM 20 HTM H4 H4 H 0 1 N N N 12.177 13.660 28.145 -2.306 0.532 1.651 H4 HTM 21 HTM H5 H5 H 0 1 N N N 9.195 13.602 28.852 -1.069 0.854 -1.116 H5 HTM 22 HTM H6 H6 H 0 1 N N N 11.051 15.834 27.811 0.198 -0.077 1.508 H6 HTM 23 HTM H71 H71 H 0 1 N N N 8.608 17.290 26.449 2.490 -1.267 0.061 H71 HTM 24 HTM H72 H72 H 0 1 N N N 9.840 18.144 27.439 2.603 -0.175 1.462 H72 HTM 25 HTM H81 H81 H 0 1 N N N 7.840 18.606 29.064 3.760 0.363 -1.310 H81 HTM 26 HTM H82 H82 H 0 1 N N N 8.047 19.594 27.578 3.873 1.455 0.091 H82 HTM 27 HTM H91 H91 H 0 1 N N N 6.451 18.301 26.496 5.096 -0.294 1.354 H91 HTM 28 HTM H92 H92 H 0 1 N N N 6.243 17.313 27.982 4.984 -1.385 -0.047 H92 HTM 29 HTM H111 H111 H 0 0 N N N 10.128 14.456 33.456 -0.241 5.093 -0.221 H111 HTM 30 HTM H112 H112 H 0 0 N N N 11.719 14.194 32.664 -1.987 5.288 0.060 H112 HTM 31 HTM H113 H113 H 0 0 N N N 10.902 15.789 32.534 -0.941 4.669 1.360 H113 HTM 32 HTM HN5 HN5 H 0 1 N N N 11.536 14.913 30.198 -0.197 2.394 1.208 HN5 HTM 33 HTM HO4 HO4 H 0 1 N N N 11.576 12.171 29.885 -4.268 0.643 0.293 HO4 HTM 34 HTM HO9 HO9 H 0 1 N N N 4.617 18.777 27.643 7.044 -0.177 -0.023 HO9 HTM 35 HTM HO1B HO1B H 0 0 N N N 9.544 12.568 23.139 -0.536 -5.052 -0.548 HO1B HTM 36 # # 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 HTM O1A C1 DOUB N N 1 HTM C1 C2 SING N N 2 HTM C1 O1B SING N N 3 HTM C2 C3 DOUB N N 4 HTM C2 O6 SING N N 5 HTM C3 C4 SING N N 6 HTM C3 H3 SING N N 7 HTM C4 C5 SING N N 8 HTM C4 O4 SING N N 9 HTM C4 H4 SING N N 10 HTM C5 C6 SING N N 11 HTM C5 N5 SING N N 12 HTM C5 H5 SING N N 13 HTM C6 O6 SING N N 14 HTM C6 O7 SING N N 15 HTM C6 H6 SING N N 16 HTM C7 C8 SING N N 17 HTM C7 O7 SING N N 18 HTM C7 H71 SING N N 19 HTM C7 H72 SING N N 20 HTM C8 C9 SING N N 21 HTM C8 H81 SING N N 22 HTM C8 H82 SING N N 23 HTM C9 O9 SING N N 24 HTM C9 H91 SING N N 25 HTM C9 H92 SING N N 26 HTM C10 C11 SING N N 27 HTM C10 N5 SING N N 28 HTM C10 O10 DOUB N N 29 HTM C11 H111 SING N N 30 HTM C11 H112 SING N N 31 HTM C11 H113 SING N N 32 HTM N5 HN5 SING N N 33 HTM O4 HO4 SING N N 34 HTM O9 HO9 SING N N 35 HTM O1B HO1B SING N N 36 # # 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 HTM SMILES ACDLabs 12.01 "O=C(C1=CC(C(C(O1)OCCCO)NC(C)=O)O)O" HTM InChI InChI 1.03 "InChI=1S/C11H17NO7/c1-6(14)12-9-7(15)5-8(10(16)17)19-11(9)18-4-2-3-13/h5,7,9,11,13,15H,2-4H2,1H3,(H,12,14)(H,16,17)/t7-,9+,11+/m0/s1" HTM InChIKey InChI 1.03 MLEYNFMNPJIWGP-JVUFJMBOSA-N HTM SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1OCCCO)C(O)=O" HTM SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](O)C=C(O[CH]1OCCCO)C(O)=O" HTM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1OCCCO)C(=O)O)O" HTM SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)NC1C(C=C(OC1OCCCO)C(=O)O)O" # # 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 HTM "SYSTEMATIC NAME" ACDLabs 12.01 "3-hydroxypropyl 2-(acetylamino)-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid" HTM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},3~{R},4~{S})-3-acetamido-4-oxidanyl-2-(3-oxidanylpropoxy)-3,4-dihydro-2~{H}-pyran-6-carboxylic acid" # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support HTM "CARBOHYDRATE ISOMER" L PDB ? HTM "CARBOHYDRATE RING" dihydropyran PDB ? HTM "CARBOHYDRATE ANOMER" alpha PDB ? HTM "CARBOHYDRATE PRIMARY CARBONYL GROUP" ketose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HTM "Create component" 2005-11-28 RCSB HTM "Modify descriptor" 2011-06-04 RCSB HTM "Other modification" 2020-04-11 RCSB HTM "Other modification" 2020-07-03 RCSB HTM "Modify name" 2020-07-17 RCSB HTM "Modify synonyms" 2020-07-17 RCSB HTM "Modify component atom id" 2020-07-17 RCSB ##