data_GE3 # _chem_comp.id GE3 _chem_comp.name "3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranose" _chem_comp.type "L-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H15 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;5-METHYL-4-METHYLAMINO-TETRAHYDRO-PYRAN-2,3,5-TRIOL; 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinose; 3-deoxy-4-C-methyl-3-(methylamino)-L-arabinose; 3-deoxy-4-C-methyl-3-(methylamino)-arabinose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-08-04 _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 177.198 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GE3 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1BYJ _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 GE3 "5-METHYL-4-METHYLAMINO-TETRAHYDRO-PYRAN-2,3,5-TRIOL" PDB ? 2 GE3 "3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinose" PDB ? 3 GE3 "3-deoxy-4-C-methyl-3-(methylamino)-L-arabinose" PDB ? 4 GE3 "3-deoxy-4-C-methyl-3-(methylamino)-arabinose" 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 GE3 C5 C C 0 1 N N N 1.864 5.139 -1.932 -1.159 -0.400 -1.482 C5 GE3 1 GE3 C4 C1 C 0 1 N N R 0.908 5.963 -1.025 -1.331 -0.050 -0.001 C4 GE3 2 GE3 O4 O11 O 0 1 N N N -0.366 5.997 -1.665 -1.787 1.297 0.121 O4 GE3 3 GE3 C3 C2 C 0 1 N N R 1.497 7.417 -0.856 0.020 -0.196 0.705 C3 GE3 4 GE3 C2 C3 C 0 1 N N R 1.736 8.066 -2.266 1.064 0.635 -0.047 C2 GE3 5 GE3 C1 C4 C 0 1 N N S 2.694 7.180 -3.102 1.054 0.231 -1.523 C1 GE3 6 GE3 O1 O4 O 0 1 N Y N 4.031 7.244 -2.546 1.343 -1.163 -1.635 O1 GE3 7 GE3 O5 O3 O 0 1 N N N 2.173 5.818 -3.182 -0.229 0.495 -2.088 O5 GE3 8 GE3 O2 OH O 0 1 N N N 2.286 9.375 -2.158 2.359 0.394 0.506 O2 GE3 9 GE3 N1 N1 N 0 1 N N N 0.751 8.310 0.096 -0.091 0.287 2.088 N1 GE3 10 GE3 C31 C31 C 0 1 N N N -0.576 8.828 -0.294 0.876 -0.480 2.883 C31 GE3 11 GE3 C41 C41 C 0 1 N N N 0.734 5.199 0.307 -2.351 -0.998 0.632 C41 GE3 12 GE3 H51 H1 H 0 1 N N N 1.425 4.150 -2.166 -2.121 -0.319 -1.987 H51 GE3 13 GE3 H52 H2A H 0 1 N N N 2.804 4.922 -1.392 -0.789 -1.421 -1.570 H52 GE3 14 GE3 HO4 HOB H 0 1 N Y N -0.939 6.506 -1.086 -2.633 1.350 -0.343 HO4 GE3 15 GE3 H3 H2 H 0 1 N N N 2.494 7.294 -0.389 0.321 -1.244 0.708 H3 GE3 16 GE3 H2 H3 H 0 1 N N N 0.777 8.134 -2.814 0.820 1.694 0.041 H2 GE3 17 GE3 H1 H4 H 0 1 N N N 2.751 7.561 -4.131 1.810 0.802 -2.061 H1 GE3 18 GE3 HO1 HO4 H 0 1 N Y N 4.618 6.700 -3.058 1.326 -1.377 -2.578 HO1 GE3 19 GE3 HO2 HOH H 0 1 N Y N 1.652 9.887 -1.649 2.983 0.936 0.004 HO2 GE3 20 GE3 HN1 HN1 H 0 1 N N N 1.354 9.094 0.369 -1.008 0.023 2.414 HN1 GE3 21 GE3 H311 H311 H 0 0 N N N -0.490 9.538 -1.135 0.830 -0.155 3.923 H311 GE3 22 GE3 H312 H312 H 0 0 N N N -1.278 8.023 -0.568 0.635 -1.541 2.823 H312 GE3 23 GE3 H313 H313 H 0 0 N N N -1.026 9.376 0.552 1.880 -0.313 2.494 H313 GE3 24 GE3 H411 H411 H 0 0 N N N 1.689 5.099 0.856 -3.309 -0.895 0.122 H411 GE3 25 GE3 H412 H412 H 0 0 N N N 0.028 5.712 0.985 -1.999 -2.025 0.540 H412 GE3 26 GE3 H413 H413 H 0 0 N N N 0.336 4.178 0.151 -2.473 -0.748 1.686 H413 GE3 27 # # 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 GE3 C5 C4 SING N N 1 GE3 C5 O5 SING N N 2 GE3 C5 H51 SING N N 3 GE3 C5 H52 SING N N 4 GE3 C4 O4 SING N N 5 GE3 C4 C3 SING N N 6 GE3 C4 C41 SING N N 7 GE3 O4 HO4 SING N N 8 GE3 C3 C2 SING N N 9 GE3 C3 N1 SING N N 10 GE3 C3 H3 SING N N 11 GE3 C2 C1 SING N N 12 GE3 C2 O2 SING N N 13 GE3 C2 H2 SING N N 14 GE3 C1 O1 SING N N 15 GE3 C1 O5 SING N N 16 GE3 C1 H1 SING N N 17 GE3 O1 HO1 SING N N 18 GE3 O2 HO2 SING N N 19 GE3 N1 C31 SING N N 20 GE3 N1 HN1 SING N N 21 GE3 C31 H311 SING N N 22 GE3 C31 H312 SING N N 23 GE3 C31 H313 SING N N 24 GE3 C41 H411 SING N N 25 GE3 C41 H412 SING N N 26 GE3 C41 H413 SING N N 27 # # 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 GE3 SMILES ACDLabs 10.04 "OC1C(NC)C(O)(COC1O)C" GE3 SMILES_CANONICAL CACTVS 3.341 "CN[C@@H]1[C@@H](O)[C@@H](O)OC[C@]1(C)O" GE3 SMILES CACTVS 3.341 "CN[CH]1[CH](O)[CH](O)OC[C]1(C)O" GE3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O)O" GE3 SMILES "OpenEye OEToolkits" 1.5.0 "CC1(COC(C(C1NC)O)O)O" GE3 InChI InChI 1.03 "InChI=1S/C7H15NO4/c1-7(11)3-12-6(10)4(9)5(7)8-2/h4-6,8-11H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1" GE3 InChIKey InChI 1.03 VXWORWYFOFDZLY-JWXFUTCRSA-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 GE3 "SYSTEMATIC NAME" ACDLabs 10.04 "3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranose" GE3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4R,5R)-5-methyl-4-methylamino-oxane-2,3,5-triol" # # 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 GE3 "CARBOHYDRATE ISOMER" L PDB ? GE3 "CARBOHYDRATE RING" pyranose PDB ? GE3 "CARBOHYDRATE ANOMER" beta PDB ? GE3 "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 GE3 "Create component" 1999-08-04 RCSB GE3 "Modify descriptor" 2011-06-04 RCSB GE3 "Other modification" 2020-07-03 RCSB GE3 "Modify name" 2020-07-17 RCSB GE3 "Modify synonyms" 2020-07-17 RCSB GE3 "Modify internal type" 2020-07-17 RCSB GE3 "Modify linking type" 2020-07-17 RCSB GE3 "Modify atom id" 2020-07-17 RCSB GE3 "Modify component atom id" 2020-07-17 RCSB GE3 "Modify leaving atom flag" 2020-07-17 RCSB ##