data_NA1 # _chem_comp.id NA1 _chem_comp.name 2-acetamido-2-deoxy-6-O-methyl-alpha-D-allopyranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H17 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;METHYL N-ACETYL ALLOSAMINE; 2-(ACETYLAMINO)-2-DEOXY-6-O-METHYL-ALPHA-D-ALLOPYRANOSE; 2-acetamido-2-deoxy-6-O-methyl-alpha-D-allose; 2-acetamido-2-deoxy-6-O-methyl-D-allose; 2-acetamido-2-deoxy-6-O-methyl-allose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-03-10 _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 235.234 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NA1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1HKJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 NA1 "METHYL N-ACETYL ALLOSAMINE" PDB ? 2 NA1 "2-(ACETYLAMINO)-2-DEOXY-6-O-METHYL-ALPHA-D-ALLOPYRANOSE" PDB ? 3 NA1 2-acetamido-2-deoxy-6-O-methyl-alpha-D-allose PDB ? 4 NA1 2-acetamido-2-deoxy-6-O-methyl-D-allose PDB ? 5 NA1 2-acetamido-2-deoxy-6-O-methyl-allose 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 NA1 C1 C1 C 0 1 N N S 0.770 61.554 -2.123 2.047 -1.022 1.563 C1 NA1 1 NA1 C2 C2 C 0 1 N N R -0.644 61.704 -2.676 0.809 -0.219 1.977 C2 NA1 2 NA1 C3 C3 C 0 1 N N S -1.380 60.376 -2.648 -0.308 -0.449 0.953 C3 NA1 3 NA1 C4 C4 C 0 1 N N S -0.531 59.304 -3.363 -0.574 -1.939 0.717 C4 NA1 4 NA1 C5 C5 C 0 1 N N R 0.858 59.227 -2.715 0.724 -2.710 0.440 C5 NA1 5 NA1 C6 C6 C 0 1 N N N 1.719 58.155 -3.396 1.253 -2.504 -0.977 C6 NA1 6 NA1 C7 C7 C 0 1 N N N -1.426 64.003 -2.349 -0.232 0.324 4.177 C7 NA1 7 NA1 C8 C8 C 0 1 N N N -2.147 64.981 -1.409 -0.585 -0.254 5.507 C8 NA1 8 NA1 N2 N2 N 0 1 N N N -1.331 62.741 -1.896 0.384 -0.569 3.317 N2 NA1 9 NA1 O1 O1 O 0 1 N Y N ? ? ? 3.070 -0.837 2.540 O1 NA1 10 NA1 O3 O3 O 0 1 N N N -1.592 60.004 -1.294 -1.509 0.208 1.339 O3 NA1 11 NA1 O4 O4 O 0 1 N N N -1.169 58.022 -3.307 -1.174 -2.517 1.880 O4 NA1 12 NA1 O5 O5 O 0 1 N N N 1.499 60.517 -2.821 1.732 -2.408 1.417 O5 NA1 13 NA1 O6 O6 O 0 1 N N N 3.069 58.120 -2.855 0.276 -2.962 -1.894 O6 NA1 14 NA1 C9 C9 C 0 1 N N N 3.068 57.765 -1.464 0.701 -2.801 -3.242 C9 NA1 15 NA1 O7 O7 O 0 1 N N N -1.012 64.377 -3.456 -0.496 1.496 3.938 O7 NA1 16 NA1 H1 H1C1 H 0 1 N N N 1.304 62.509 -2.240 2.446 -0.647 0.614 H1 NA1 17 NA1 H2 H2 H 0 1 N N N -0.614 62.012 -3.731 1.051 0.848 2.039 H2 NA1 18 NA1 H3 H3 H 0 1 N N N -2.348 60.466 -3.163 0.002 0.001 0.001 H3 NA1 19 NA1 H4 H4 H 0 1 N N N -0.428 59.590 -4.420 -1.295 -2.074 -0.096 H4 NA1 20 NA1 H5 H5 H 0 1 N N N 0.746 58.951 -1.656 0.524 -3.782 0.554 H5 NA1 21 NA1 H61 H6C1 H 0 1 N N N 1.249 57.172 -3.244 2.172 -3.073 -1.117 H61 NA1 22 NA1 H62 H6C2 H 0 1 N N N 1.786 58.401 -4.466 1.445 -1.446 -1.153 H62 NA1 23 NA1 H8C1 H8C1 H 0 0 N N N -3.235 64.864 -1.522 -0.102 0.281 6.340 H8C1 NA1 24 NA1 H8C2 H8C2 H 0 0 N N N -1.861 64.768 -0.368 -1.666 -0.200 5.715 H8C2 NA1 25 NA1 H8C3 H8C3 H 0 0 N N N -1.861 66.012 -1.664 -0.316 -1.313 5.648 H8C3 NA1 26 NA1 HA HA H 0 1 N N N -1.733 62.506 -1.017 0.546 -1.520 3.642 HA NA1 27 NA1 HO1 HO1 H 0 1 N Y N 0.881 -0.093 0.344 3.857 -0.533 2.062 HO1 NA1 28 NA1 HO3 HB H 0 1 N Y N -2.564 59.954 -1.113 -1.869 0.614 0.537 HO3 NA1 29 NA1 HO4 HC H 0 1 N Y N -2.152 58.141 -3.312 -1.768 -3.219 1.569 HO4 NA1 30 NA1 H9C1 H9C1 H 0 0 N N N 2.031 57.674 -1.109 1.516 -2.074 -3.284 H9C1 NA1 31 NA1 H9C2 H9C2 H 0 0 N N N 3.586 56.804 -1.331 -0.138 -2.457 -3.852 H9C2 NA1 32 NA1 H9C3 H9C3 H 0 0 N N N 3.586 58.545 -0.887 1.054 -3.763 -3.621 H9C3 NA1 33 # # 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 NA1 C1 C2 SING N N 1 NA1 C1 O1 SING N N 2 NA1 C1 O5 SING N N 3 NA1 C1 H1 SING N N 4 NA1 C2 C3 SING N N 5 NA1 C2 N2 SING N N 6 NA1 C2 H2 SING N N 7 NA1 C3 C4 SING N N 8 NA1 C3 O3 SING N N 9 NA1 C3 H3 SING N N 10 NA1 C4 C5 SING N N 11 NA1 C4 O4 SING N N 12 NA1 C4 H4 SING N N 13 NA1 C5 C6 SING N N 14 NA1 C5 O5 SING N N 15 NA1 C5 H5 SING N N 16 NA1 C6 O6 SING N N 17 NA1 C6 H61 SING N N 18 NA1 C6 H62 SING N N 19 NA1 C7 C8 SING N N 20 NA1 C7 N2 SING N N 21 NA1 C7 O7 DOUB N N 22 NA1 C8 H8C1 SING N N 23 NA1 C8 H8C2 SING N N 24 NA1 C8 H8C3 SING N N 25 NA1 N2 HA SING N N 26 NA1 O1 HO1 SING N N 27 NA1 O3 HO3 SING N N 28 NA1 O4 HO4 SING N N 29 NA1 O6 C9 SING N N 30 NA1 C9 H9C1 SING N N 31 NA1 C9 H9C2 SING N N 32 NA1 C9 H9C3 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 NA1 SMILES ACDLabs 10.04 "O=C(NC1C(O)C(O)C(OC1O)COC)C" NA1 SMILES_CANONICAL CACTVS 3.341 "COC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@H](O)[C@@H]1O" NA1 SMILES CACTVS 3.341 "COC[CH]1O[CH](O)[CH](NC(C)=O)[CH](O)[CH]1O" NA1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H]1[C@@H]([C@@H]([C@H](O[C@@H]1O)COC)O)O" NA1 SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC1C(C(C(OC1O)COC)O)O" NA1 InChI InChI 1.03 "InChI=1S/C9H17NO6/c1-4(11)10-6-8(13)7(12)5(3-15-2)16-9(6)14/h5-9,12-14H,3H2,1-2H3,(H,10,11)/t5-,6-,7-,8+,9?/m1/s1" NA1 InChIKey InChI 1.03 KDTVUHXJRZVEIF-NBTWYFBKSA-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 NA1 "SYSTEMATIC NAME" ACDLabs 10.04 "2-(acetylamino)-2-deoxy-6-O-methyl-alpha-D-allopyranose" NA1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(methoxymethyl)oxan-3-yl]ethanamide" NA1 "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-AllpNAc6OMe # # 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 NA1 "CARBOHYDRATE ISOMER" D PDB ? NA1 "CARBOHYDRATE RING" pyranose PDB ? NA1 "CARBOHYDRATE ANOMER" alpha PDB ? NA1 "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 NA1 "Create component" 2003-03-10 EBI NA1 "Modify descriptor" 2011-06-04 RCSB NA1 "Other modification" 2020-07-03 RCSB NA1 "Modify name" 2020-07-17 RCSB NA1 "Modify synonyms" 2020-07-17 RCSB NA1 "Modify internal type" 2020-07-17 RCSB NA1 "Modify linking type" 2020-07-17 RCSB NA1 "Modify atom id" 2020-07-17 RCSB NA1 "Modify component atom id" 2020-07-17 RCSB NA1 "Modify leaving atom flag" 2020-07-17 RCSB ##