data_RER # _chem_comp.id RER _chem_comp.name 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,4S,5S)-3-amino-2,3,6-trideoxy-3-methyl-alpha-L-arabino-hexopyranose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-06 _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 RER _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 1C0Q _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RER _pdbx_chem_comp_synonyms.name "(1R,3S,4S,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 RER C1 C1 C 0 1 N N R 2.594 14.501 6.233 0.046 -1.527 -0.832 C1 RER 1 RER C2 C2 C 0 1 N N N 2.501 13.967 7.633 -1.069 -0.504 -1.061 C2 RER 2 RER C3 C3 C 0 1 N N S 3.042 12.546 7.655 -1.142 0.439 0.144 C3 RER 3 RER N3 N3 N 0 1 N N N 3.461 12.299 9.115 -2.159 1.470 -0.100 N3 RER 4 RER C3A C3A C 0 1 N N N 2.074 11.505 7.356 -1.512 -0.359 1.397 C3A RER 5 RER C4 C4 C 0 1 N N S 4.271 12.456 6.823 0.224 1.103 0.342 C4 RER 6 RER O4 O4 O 0 1 N N N 5.133 13.449 7.548 0.537 1.900 -0.802 O4 RER 7 RER C5 C5 C 0 1 N N S 3.976 12.831 5.381 1.290 0.018 0.516 C5 RER 8 RER O5 O5 O 0 1 N N N 3.608 14.232 5.409 1.283 -0.842 -0.624 O5 RER 9 RER C5A C5A C 0 1 N N N 5.146 12.716 4.425 2.666 0.672 0.654 C5A RER 10 RER O1 O1 O 0 1 N Y N 1.264 13.926 5.606 -0.260 -2.317 0.319 O1 RER 11 RER H1 H1 H 0 1 N N N 2.763 15.584 6.330 0.131 -2.174 -1.705 H1 RER 12 RER H21C H21C H 0 0 N N N 3.094 14.599 8.310 -0.857 0.071 -1.962 H21C RER 13 RER H22C H22C H 0 0 N N N 1.452 13.971 7.964 -2.021 -1.023 -1.175 H22C RER 14 RER HO1 HO1 H 0 1 N N N 0.615 13.811 6.290 0.406 -2.988 0.524 HO1 RER 15 RER H31N H31N H 0 0 N N N 4.458 12.245 9.172 -3.068 1.055 -0.240 H31N RER 16 RER H32N H32N H 0 0 N N N 3.135 13.051 9.687 -2.181 2.141 0.653 H32N RER 17 RER H3A1 H3A1 H 0 0 N N N 1.829 11.528 6.284 -0.677 -1.001 1.678 H3A1 RER 18 RER H3A2 H3A2 H 0 0 N N N 2.499 10.524 7.614 -1.732 0.329 2.213 H3A2 RER 19 RER H3A3 H3A3 H 0 0 N N N 1.160 11.675 7.944 -2.388 -0.973 1.191 H3A3 RER 20 RER H4 H4 H 0 1 N N N 4.730 11.461 6.727 0.197 1.735 1.230 H4 RER 21 RER HO4 HO4 H 0 1 N N N 5.315 13.131 8.424 1.390 2.352 -0.745 HO4 RER 22 RER H5 H5 H 0 1 N N N 3.206 12.135 5.016 1.072 -0.564 1.412 H5 RER 23 RER H5A1 H5A1 H 0 0 N N N 4.773 12.688 3.390 2.670 1.329 1.524 H5A1 RER 24 RER H5A2 H5A2 H 0 0 N N N 5.810 13.584 4.552 3.425 -0.100 0.779 H5A2 RER 25 RER H5A3 H5A3 H 0 0 N N N 5.704 11.792 4.638 2.883 1.254 -0.241 H5A3 RER 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 RER C1 C2 SING N N 1 RER C1 O5 SING N N 2 RER C1 O1 SING N N 3 RER C2 C3 SING N N 4 RER C3 N3 SING N N 5 RER C3 C3A SING N N 6 RER C3 C4 SING N N 7 RER C4 O4 SING N N 8 RER C4 C5 SING N N 9 RER C5 O5 SING N N 10 RER C5 C5A SING N N 11 RER C1 H1 SING N N 12 RER C2 H21C SING N N 13 RER C2 H22C SING N N 14 RER O1 HO1 SING N N 15 RER N3 H31N SING N N 16 RER N3 H32N SING N N 17 RER C3A H3A1 SING N N 18 RER C3A H3A2 SING N N 19 RER C3A H3A3 SING N N 20 RER C4 H4 SING N N 21 RER O4 HO4 SING N N 22 RER C5 H5 SING N N 23 RER C5A H5A1 SING N N 24 RER C5A H5A2 SING N N 25 RER C5A H5A3 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 RER SMILES ACDLabs 10.04 "OC1OC(C(O)C(N)(C)C1)C" RER SMILES_CANONICAL CACTVS 3.352 "C[C@@H]1O[C@@H](O)C[C@](C)(N)[C@@H]1O" RER SMILES CACTVS 3.352 "C[CH]1O[CH](O)C[C](C)(N)[CH]1O" RER SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C[C@H]1[C@H]([C@@](C[C@@H](O1)O)(C)N)O" RER SMILES "OpenEye OEToolkits" 1.6.1 "CC1C(C(CC(O1)O)(C)N)O" RER 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" RER InChIKey InChI 1.03 OIJZDPGKNVKVBL-WNJXEPBRSA-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 RER "SYSTEMATIC NAME" ACDLabs 10.04 "3-amino-2,3,6-trideoxy-3-methyl-alpha-L-lyxo-hexopyranose" RER "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R,4S,5S,6S)-4-amino-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 RER "CARBOHYDRATE ISOMER" L PDB ? RER "CARBOHYDRATE RING" pyranose PDB ? RER "CARBOHYDRATE ANOMER" alpha PDB ? RER "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 RER "Create component" 2010-09-06 EBI RER "Modify descriptor" 2011-06-04 RCSB RER "Other modification" 2020-07-03 RCSB RER "Modify name" 2020-07-17 RCSB RER "Modify synonyms" 2020-07-17 RCSB RER "Modify linking type" 2020-07-17 RCSB ##