data_LOG # _chem_comp.id LOG _chem_comp.name "N-acetylglucosaminono-1,5-lactone (Z)-oxime" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H14 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms LOGNAC _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-22 _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 234.207 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LOG _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 2XM2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LOG _pdbx_chem_comp_synonyms.name LOGNAC _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? # # 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 LOG C2 C2 C 0 1 N N R 0.112 -31.700 32.516 0.811 0.474 -0.241 C2 LOG 1 LOG C3 C3 C 0 1 N N R -0.149 -32.709 33.660 -0.115 1.528 0.379 C3 LOG 2 LOG C4 C4 C 0 1 N N S -1.070 -32.129 34.749 -1.525 1.347 -0.193 C4 LOG 3 LOG C5 C5 C 0 1 N N R -2.400 -31.736 34.063 -2.033 -0.057 0.143 C5 LOG 4 LOG C6 C6 C 0 1 N N N -3.515 -31.269 35.006 -3.426 -0.254 -0.458 C6 LOG 5 LOG C7 C7 C 0 1 N N N -0.557 -32.945 30.557 3.214 0.070 -0.212 C7 LOG 6 LOG C8 C8 C 0 1 N N N -0.149 -33.470 29.208 4.552 0.099 0.481 C8 LOG 7 LOG N2 N2 N 0 1 N N N 0.466 -32.327 31.215 2.112 0.503 0.432 N2 LOG 8 LOG O1 O1 O 0 1 N N N -1.808 -29.020 31.303 0.223 -3.135 0.570 O1 LOG 9 LOG O3 O3 O 0 1 N N N 1.145 -32.940 34.206 0.366 2.836 0.059 O3 LOG 10 LOG O4 O4 O 0 1 N N N -1.258 -33.166 35.721 -2.400 2.321 0.381 O4 LOG 11 LOG O5 O5 O 0 1 N N N -2.181 -30.648 33.153 -1.135 -1.028 -0.405 O5 LOG 12 LOG O6 O6 O 0 1 N N N -3.027 -30.184 35.807 -3.948 -1.519 -0.047 O6 LOG 13 LOG C1 C1 C 0 1 N N N -1.000 -30.736 32.340 0.172 -0.885 -0.059 C1 LOG 14 LOG O7 O7 O 0 1 N N N -1.715 -32.988 31.019 3.128 -0.344 -1.349 O7 LOG 15 LOG N1 N1 N 0 1 N N N -0.824 -29.931 31.434 0.842 -1.871 0.408 N1 LOG 16 LOG H2 H2 H 0 1 N N N 1.002 -31.146 32.849 0.943 0.680 -1.303 H2 LOG 17 LOG H3 H3 H 0 1 N N N -0.651 -33.616 33.292 -0.141 1.401 1.461 H3 LOG 18 LOG HN2 HA H 0 1 N N N 1.395 -32.298 30.846 2.180 0.834 1.342 HN2 LOG 19 LOG H4 H4 H 0 1 N N N -0.657 -31.239 35.246 -1.498 1.475 -1.275 H4 LOG 20 LOG HO3 HB H 0 1 N Y N 1.781 -32.991 33.503 -0.173 3.552 0.420 HO3 LOG 21 LOG H5 H5 H 0 1 N N N -2.728 -32.666 33.575 -2.083 -0.177 1.225 H5 LOG 22 LOG HO4 HC H 0 1 N Y N -1.300 -34.008 35.283 -3.312 2.265 0.064 HO4 LOG 23 LOG H61 H61C H 0 1 N N N -4.380 -30.932 34.416 -4.087 0.541 -0.111 H61 LOG 24 LOG H62 H62C H 0 1 N N N -3.823 -32.101 35.656 -3.361 -0.223 -1.545 H62 LOG 25 LOG HO6 H6 H 0 1 N Y N -2.919 -30.476 36.705 -4.831 -1.711 -0.391 HO6 LOG 26 LOG H81 H81C H 0 1 N N N -0.049 -32.632 28.503 4.431 0.499 1.488 H81 LOG 27 LOG H82 H82C H 0 1 N N N 0.815 -33.993 29.294 4.954 -0.913 0.538 H82 LOG 28 LOG H83 H83C H 0 1 N N N -0.914 -34.169 28.840 5.238 0.732 -0.081 H83 LOG 29 LOG H1 H1 H 0 1 N N N -2.158 -28.806 32.160 0.808 -3.816 0.928 H1 LOG 30 # # 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 LOG C2 C3 SING N N 1 LOG C2 N2 SING N N 2 LOG C2 C1 SING N N 3 LOG C3 C4 SING N N 4 LOG C3 O3 SING N N 5 LOG C4 C5 SING N N 6 LOG C4 O4 SING N N 7 LOG C5 C6 SING N N 8 LOG C5 O5 SING N N 9 LOG C6 O6 SING N N 10 LOG C7 C8 SING N N 11 LOG C7 N2 SING N N 12 LOG C7 O7 DOUB N N 13 LOG O1 N1 SING N N 14 LOG O5 C1 SING N N 15 LOG C1 N1 DOUB N N 16 LOG C2 H2 SING N N 17 LOG C3 H3 SING N N 18 LOG N2 HN2 SING N N 19 LOG C4 H4 SING N N 20 LOG O3 HO3 SING N N 21 LOG C5 H5 SING N N 22 LOG O4 HO4 SING N N 23 LOG C6 H61 SING N N 24 LOG C6 H62 SING N N 25 LOG O6 HO6 SING N N 26 LOG C8 H81 SING N N 27 LOG C8 H82 SING N N 28 LOG C8 H83 SING N N 29 LOG O1 H1 SING N Z 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 LOG SMILES ACDLabs 10.04 "O=C(NC1C(=N\O)\OC(CO)C(O)C1O)C" LOG SMILES_CANONICAL CACTVS 3.352 "CC(=O)N[C@@H]\1[C@@H](O)[C@H](O)[C@@H](CO)OC\1=N\O" LOG SMILES CACTVS 3.352 "CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=NO" LOG SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(=O)N[C@@H]\1[C@H]([C@@H]([C@H](O/C1=N\O)CO)O)O" LOG SMILES "OpenEye OEToolkits" 1.6.1 "CC(=O)NC1C(C(C(OC1=NO)CO)O)O" LOG InChI InChI 1.03 "InChI=1S/C8H14N2O6/c1-3(12)9-5-7(14)6(13)4(2-11)16-8(5)10-15/h4-7,11,13-15H,2H2,1H3,(H,9,12)/b10-8-/t4-,5-,6-,7-/m1/s1" LOG InChIKey InChI 1.03 NJBKCLCEXIDHDR-OANDGCGGSA-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 LOG "SYSTEMATIC NAME" ACDLabs 10.04 ;N-[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxyimino)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]acetamide (non-preferred name) ; LOG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-2-hydroxyimino-6-(hydroxymethyl)oxan-3-yl]ethanamide" # # 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 LOG "CARBOHYDRATE ISOMER" D PDB ? LOG "CARBOHYDRATE RING" pyranose PDB ? LOG "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose 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 LOG "Create component" 2010-07-22 EBI LOG "Modify descriptor" 2011-06-04 RCSB LOG "Other modification" 2020-07-03 RCSB LOG "Modify name" 2020-07-17 RCSB LOG "Modify synonyms" 2020-07-17 RCSB LOG "Modify linking type" 2020-07-17 RCSB LOG "Modify atom id" 2020-07-17 RCSB LOG "Modify component atom id" 2020-07-17 RCSB LOG "Modify leaving atom flag" 2020-07-17 RCSB ##