data_AH0 # _chem_comp.id AH0 _chem_comp.name "2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCT-3-YLOXY)-PROPIONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H17 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1,6-anhydro-N-acetylmuramic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 AH0 _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 1QTE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 AH0 C1 C1 C 0 1 N N R 6.916 45.259 57.662 0.988 0.498 1.367 C1 AH0 1 AH0 C2 C2 C 0 1 N N R 7.186 44.204 56.536 0.839 -0.440 0.159 C2 AH0 2 AH0 N2 N2 N 0 1 N N N 8.595 44.280 56.149 2.162 -0.744 -0.392 N2 AH0 3 AH0 C7 C7 C 0 1 N N N 9.524 43.330 56.081 2.896 -1.747 0.132 C7 AH0 4 AH0 O7 O7 O 0 1 N N N 9.303 42.145 56.353 2.460 -2.397 1.058 O7 AH0 5 AH0 C8 C8 C 0 1 N N N 10.912 43.820 55.621 4.256 -2.060 -0.435 C8 AH0 6 AH0 C3 C3 C 0 1 N N R 6.274 44.489 55.287 -0.012 0.257 -0.907 C3 AH0 7 AH0 O3 O3 O 0 1 N N N 4.997 43.895 55.425 -1.356 0.382 -0.438 O3 AH0 8 AH0 C4 C4 C 0 1 N N S 6.065 46.007 55.044 0.564 1.650 -1.185 C4 AH0 9 AH0 O4 O4 O 0 1 N N N 7.193 46.524 54.328 1.838 1.525 -1.820 O4 AH0 10 AH0 C5 C5 C 0 1 N N R 5.945 46.761 56.394 0.725 2.388 0.155 C5 AH0 11 AH0 O5 O5 O 0 1 N N N 7.126 46.591 57.184 1.717 1.665 0.925 O5 AH0 12 AH0 C6 C6 C 0 1 N N N 4.857 46.273 57.323 -0.567 2.165 0.974 C6 AH0 13 AH0 O6 O6 O 0 1 N N N 5.536 45.240 58.058 -0.322 0.969 1.735 O6 AH0 14 AH0 CA CA C 0 1 N N R 4.989 42.471 55.355 -2.191 -0.731 -0.763 CA AH0 15 AH0 CB CB C 0 1 N N N 4.325 41.984 54.070 -2.821 -0.510 -2.140 CB AH0 16 AH0 C C C 0 1 N N N 4.274 41.913 56.586 -3.280 -0.862 0.271 C AH0 17 AH0 O O O 0 1 N N N 4.036 40.708 56.678 -3.389 -0.031 1.141 O AH0 18 AH0 OXT OXT O 0 1 N Y N 3.923 42.801 57.516 -4.127 -1.902 0.226 OXT AH0 19 AH0 H1 H1 H 0 1 N N N 7.597 45.000 58.486 1.494 0.002 2.195 H1 AH0 20 AH0 H2 H2 H 0 1 N N N 6.952 43.198 56.913 0.352 -1.364 0.472 H2 AH0 21 AH0 HN2 HN2 H 0 1 N N N 8.911 45.194 55.894 2.511 -0.225 -1.133 HN2 AH0 22 AH0 H81 H81 H 0 1 N N N 10.916 43.937 54.527 4.475 -1.377 -1.255 H81 AH0 23 AH0 H82 H82 H 0 1 N N N 11.134 44.788 56.094 5.010 -1.945 0.345 H82 AH0 24 AH0 H83 H83 H 0 1 N N N 11.676 43.085 55.914 4.269 -3.086 -0.803 H83 AH0 25 AH0 H3 H3 H 0 1 N N N 6.806 44.049 54.431 -0.001 -0.331 -1.824 H3 AH0 26 AH0 H4 H4 H 0 1 N N N 5.140 46.151 54.467 -0.115 2.205 -1.832 H4 AH0 27 AH0 HO4 HO4 H 0 1 N N N 6.963 46.638 53.413 2.261 2.370 -2.024 HO4 AH0 28 AH0 H5 H5 H 0 1 N N N 5.742 47.791 56.065 0.978 3.441 0.025 H5 AH0 29 AH0 H61 H61 H 0 1 N N N 4.486 47.073 57.981 -0.744 3.009 1.640 H61 AH0 30 AH0 H62 H62 H 0 1 N N N 3.955 45.923 56.801 -1.418 2.022 0.308 H62 AH0 31 AH0 HA HA H 0 1 N N N 6.027 42.107 55.341 -1.593 -1.642 -0.779 HA AH0 32 AH0 HB1 HB1 H 0 1 N N N 3.244 41.867 54.237 -3.354 0.441 -2.148 HB1 AH0 33 AH0 HB2 HB2 H 0 1 N N N 4.495 42.718 53.269 -2.039 -0.494 -2.899 HB2 AH0 34 AH0 HB3 HB3 H 0 1 N N N 4.758 41.016 53.778 -3.519 -1.319 -2.355 HB3 AH0 35 AH0 HXT HXT H 0 1 N N N 3.478 42.356 58.227 -4.808 -1.943 0.910 HXT AH0 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 AH0 C1 C2 SING N N 1 AH0 C1 O5 SING N N 2 AH0 C1 O6 SING N N 3 AH0 C1 H1 SING N N 4 AH0 C2 N2 SING N N 5 AH0 C2 C3 SING N N 6 AH0 C2 H2 SING N N 7 AH0 N2 C7 SING N N 8 AH0 N2 HN2 SING N N 9 AH0 C7 O7 DOUB N N 10 AH0 C7 C8 SING N N 11 AH0 C8 H81 SING N N 12 AH0 C8 H82 SING N N 13 AH0 C8 H83 SING N N 14 AH0 C3 O3 SING N N 15 AH0 C3 C4 SING N N 16 AH0 C3 H3 SING N N 17 AH0 O3 CA SING N N 18 AH0 C4 O4 SING N N 19 AH0 C4 C5 SING N N 20 AH0 C4 H4 SING N N 21 AH0 O4 HO4 SING N N 22 AH0 C5 O5 SING N N 23 AH0 C5 C6 SING N N 24 AH0 C5 H5 SING N N 25 AH0 C6 O6 SING N N 26 AH0 C6 H61 SING N N 27 AH0 C6 H62 SING N N 28 AH0 CA CB SING N N 29 AH0 CA C SING N N 30 AH0 CA HA SING N N 31 AH0 CB HB1 SING N N 32 AH0 CB HB2 SING N N 33 AH0 CB HB3 SING N N 34 AH0 C O DOUB N N 35 AH0 C OXT SING N N 36 AH0 OXT HXT SING N N 37 # # 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 AH0 SMILES ACDLabs 10.04 "O=C(O)C(OC2C(O)C1OC(OC1)C2NC(=O)C)C" AH0 SMILES_CANONICAL CACTVS 3.341 "C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1NC(C)=O)C(O)=O" AH0 SMILES CACTVS 3.341 "C[CH](O[CH]1[CH](O)[CH]2CO[CH](O2)[CH]1NC(C)=O)C(O)=O" AH0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H]2OC[C@H]([C@H]1O)O2)NC(=O)C" AH0 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)OC1C(C2OCC(C1O)O2)NC(=O)C" AH0 InChI InChI 1.03 "InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/t4-,6-,7-,8-,9-,11-/m1/s1" AH0 InChIKey InChI 1.03 ZFEGYUMHFZOYIY-YVNCZSHWSA-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 AH0 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-{[(1R,2S,3R,4R,5R)-4-(acetylamino)-2-hydroxy-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoic acid (non-preferred name)" AH0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[[(1R,2R,3R,4S,5R)-2-acetamido-4-hydroxy-7,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic 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 AH0 "Create component" 1999-07-08 PDBJ AH0 "Modify descriptor" 2011-06-04 RCSB AH0 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AH0 _pdbx_chem_comp_synonyms.name "1,6-anhydro-N-acetylmuramic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##