data_ERE # _chem_comp.id ERE _chem_comp.name 4-epi-vancosamine _chem_comp.type "L-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H15 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(1R,3S,4R,5S)-3-amino-2,3,6-trideoxy-3-methyl-alpha-L-arabino-hexopyranose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-12 _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 161.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ERE _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 1HH3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ERE _pdbx_chem_comp_synonyms.name "(1R,3S,4R,5S)-3-amino-2,3,6-trideoxy-3-methyl-alpha-L-arabino-hexopyranose" _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 ERE C1 C1 C 0 1 N N R 22.336 9.376 -6.393 0.712 -1.669 -0.438 C1 ERE 1 ERE C2 C2 C 0 1 N N N 20.924 9.845 -6.143 -0.686 -1.288 -0.935 C2 ERE 2 ERE C3 C3 C 0 1 N N S 20.751 10.469 -4.783 -1.181 -0.067 -0.154 C3 ERE 3 ERE C4 C4 C 0 1 N N R 21.844 11.489 -4.544 -0.174 1.075 -0.320 C4 ERE 4 ERE C5 C5 C 0 1 N N S 23.232 10.912 -4.772 1.204 0.603 0.152 C5 ERE 5 ERE O5 O5 O 0 1 N N N 23.304 10.357 -6.120 1.591 -0.553 -0.593 O5 ERE 6 ERE C3A C3A C 0 1 N N N 20.687 9.452 -3.661 -1.309 -0.425 1.328 C3A ERE 7 ERE N3 N3 N 0 1 N N N 19.428 11.207 -4.759 -2.489 0.352 -0.675 N3 ERE 8 ERE O4 O4 O 0 1 N N N 21.749 12.024 -3.243 -0.589 2.196 0.463 O4 ERE 9 ERE C5A C5A C 0 1 N N N 24.340 11.962 -4.759 2.228 1.718 -0.066 C5A ERE 10 ERE O1 O1 O 0 1 N Y N 22.567 8.178 -5.715 0.644 -2.035 0.941 O1 ERE 11 ERE H1 H1 H 0 1 N N N 22.394 9.156 -7.469 1.087 -2.511 -1.020 H1 ERE 12 ERE H21 H21 H 0 1 N N N 20.660 10.590 -6.908 -0.642 -1.048 -1.997 H21 ERE 13 ERE H22 H22 H 0 1 N N N 20.247 8.982 -6.223 -1.368 -2.123 -0.777 H22 ERE 14 ERE HO1 HO1 H 0 1 N N N 23.457 7.889 -5.877 1.495 -2.288 1.323 HO1 ERE 15 ERE H4 H4 H 0 1 N N N 21.702 12.301 -5.272 -0.120 1.363 -1.370 H4 ERE 16 ERE H31 H31 H 0 1 N N N 20.561 9.973 -2.700 -0.316 -0.562 1.756 H31 ERE 17 ERE H32 H32 H 0 1 N N N 19.835 8.777 -3.827 -1.823 0.381 1.854 H32 ERE 18 ERE H33 H33 H 0 1 N N N 21.619 8.868 -3.642 -1.880 -1.348 1.431 H33 ERE 19 ERE HN31 HN31 H 0 0 N N N 19.297 11.628 -3.862 -3.169 -0.388 -0.582 HN31 ERE 20 ERE HN32 HN32 H 0 0 N N N 19.430 11.917 -5.463 -2.807 1.194 -0.219 HN32 ERE 21 ERE H5 H5 H 0 1 N N N 23.444 10.138 -4.020 1.158 0.354 1.212 H5 ERE 22 ERE HO4 HO4 H 0 1 N N N 22.441 12.661 -3.111 0.004 2.958 0.405 HO4 ERE 23 ERE H51 H51 H 0 1 N N N 25.311 11.474 -4.929 1.932 2.600 0.502 H51 ERE 24 ERE H52 H52 H 0 1 N N N 24.156 12.699 -5.555 3.209 1.382 0.270 H52 ERE 25 ERE H53 H53 H 0 1 N N N 24.352 12.470 -3.784 2.273 1.967 -1.127 H53 ERE 26 # # 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 ERE C1 C2 SING N N 1 ERE C1 O5 SING N N 2 ERE C1 O1 SING N N 3 ERE C2 C3 SING N N 4 ERE C3 C4 SING N N 5 ERE C3 C3A SING N N 6 ERE C3 N3 SING N N 7 ERE C4 C5 SING N N 8 ERE C4 O4 SING N N 9 ERE C5 O5 SING N N 10 ERE C5 C5A SING N N 11 ERE C1 H1 SING N N 12 ERE C2 H21 SING N N 13 ERE C2 H22 SING N N 14 ERE O1 HO1 SING N N 15 ERE C4 H4 SING N N 16 ERE C3A H31 SING N N 17 ERE C3A H32 SING N N 18 ERE C3A H33 SING N N 19 ERE N3 HN31 SING N N 20 ERE N3 HN32 SING N N 21 ERE C5 H5 SING N N 22 ERE O4 HO4 SING N N 23 ERE C5A H51 SING N N 24 ERE C5A H52 SING N N 25 ERE C5A H53 SING N N 26 # # 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 ERE SMILES ACDLabs 10.04 "OC1OC(C(O)C(N)(C)C1)C" ERE InChI InChI 1.03 "InChI=1S/C7H15NO3/c1-4-6(10)7(2,8)3-5(9)11-4/h4-6,9-10H,3,8H2,1-2H3/t4-,5+,6-,7-/m0/s1" ERE InChIKey InChI 1.03 OIJZDPGKNVKVBL-VZFHVOOUSA-N ERE SMILES_CANONICAL CACTVS 3.370 "C[C@@H]1O[C@@H](O)C[C@](C)(N)[C@H]1O" ERE SMILES CACTVS 3.370 "C[CH]1O[CH](O)C[C](C)(N)[CH]1O" ERE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1[C@@H]([C@@](C[C@@H](O1)O)(C)N)O" ERE SMILES "OpenEye OEToolkits" 1.7.6 "CC1C(C(CC(O1)O)(C)N)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 ERE "SYSTEMATIC NAME" ACDLabs 10.04 "3-amino-2,3,6-trideoxy-3-methyl-alpha-L-arabino-hexopyranose" ERE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,4S,5R,6S)-4-azanyl-4,6-dimethyl-oxane-2,5-diol" # # 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 ERE "CARBOHYDRATE ISOMER" L PDB ? ERE "CARBOHYDRATE RING" pyranose PDB ? ERE "CARBOHYDRATE ANOMER" alpha PDB ? ERE "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 ERE "Create component" 2010-08-12 EBI ERE "Modify descriptor" 2011-06-04 RCSB ERE "Modify synonyms" 2013-04-23 EBI ERE "Other modification" 2020-07-03 RCSB ERE "Modify name" 2020-07-17 RCSB ERE "Modify synonyms" 2020-07-17 RCSB ERE "Modify linking type" 2020-07-17 RCSB ##