data_56N # _chem_comp.id 56N _chem_comp.name "phenyl beta-D-galactopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C12 H16 O6" _chem_comp.mon_nstd_parent_comp_id GAL _chem_comp.pdbx_synonyms "phenyl beta-D-galactoside; phenyl D-galactoside; phenyl galactoside" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-05 _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 256.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 56N _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 5D21 _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 56N "phenyl beta-D-galactoside" PDB ? 2 56N "phenyl D-galactoside" PDB ? 3 56N "phenyl galactoside" 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 56N O2 O2 O 0 1 N N N 1.999 -16.825 -51.229 -1.264 2.811 0.502 O2 56N 1 56N O3 O3 O 0 1 N N N 2.308 -18.537 -48.921 -3.819 1.538 0.314 O3 56N 2 56N O4 O4 O 0 1 N N N 0.535 -17.488 -47.286 -2.996 -0.587 -1.312 O4 56N 3 56N O5 O5 O 0 1 N N N -1.196 -16.558 -49.546 -0.352 -0.656 -0.257 O5 56N 4 56N C1 C1 C 0 1 N N S -0.318 -16.563 -50.652 -0.165 0.673 0.233 C1 56N 5 56N C2 C2 C 0 1 N N R 1.080 -16.864 -50.148 -1.426 1.498 -0.039 C2 56N 6 56N C3 C3 C 0 1 N N S 1.050 -18.225 -49.486 -2.626 0.815 0.624 C3 56N 7 56N C4 C4 C 0 1 N N R 0.026 -18.254 -48.371 -2.742 -0.617 0.094 C4 56N 8 56N C5 C5 C 0 1 N N R -1.333 -17.782 -48.866 -1.431 -1.360 0.361 C5 56N 9 56N C6 C6 C 0 1 N N N -2.324 -17.634 -47.732 -1.517 -2.773 -0.219 C6 56N 10 56N O6 O6 O 0 1 N N N -3.592 -17.296 -48.263 -0.340 -3.504 0.130 O6 56N 11 56N O1 "O1'" O 0 1 N N N -0.310 -15.310 -51.272 0.949 1.274 -0.430 O1 56N 12 56N "C1'" "C1'" C 0 1 Y N N -1.344 -15.139 -52.210 2.171 0.723 -0.205 "C1'" 56N 13 56N "C2'" "C2'" C 0 1 Y N N -2.225 -16.163 -52.563 3.297 1.256 -0.816 "C2'" 56N 14 56N "C3'" "C3'" C 0 1 Y N N -3.221 -15.919 -53.498 4.538 0.694 -0.585 "C3'" 56N 15 56N "C4'" "C4'" C 0 1 Y N N -3.331 -14.655 -54.073 4.658 -0.398 0.254 "C4'" 56N 16 56N "C5'" "C5'" C 0 1 Y N N -2.455 -13.642 -53.718 3.538 -0.931 0.864 "C5'" 56N 17 56N "C6'" "C6'" C 0 1 Y N N -1.462 -13.885 -52.787 2.296 -0.369 0.642 "C6'" 56N 18 56N HO2 H1 H 0 1 N Y N 2.873 -17.014 -50.909 -0.518 3.300 0.129 HO2 56N 19 56N HO3 H2 H 0 1 N Y N 2.268 -19.393 -48.511 -3.812 2.457 0.615 HO3 56N 20 56N HO4 H3 H 0 1 N Y N -0.093 -17.492 -46.573 -3.811 -0.126 -1.555 HO4 56N 21 56N H1 H4 H 0 1 N N N -0.612 -17.344 -51.368 0.024 0.642 1.306 H1 56N 22 56N H2 H5 H 0 1 N N N 1.353 -16.111 -49.394 -1.592 1.565 -1.114 H2 56N 23 56N H3 H6 H 0 1 N N N 0.775 -18.979 -50.239 -2.483 0.795 1.704 H3 56N 24 56N H4 H7 H 0 1 N N N -0.084 -19.299 -48.047 -3.561 -1.128 0.601 H4 56N 25 56N H5 H8 H 0 1 N N N -1.722 -18.542 -49.559 -1.258 -1.418 1.436 H5 56N 26 56N H61 H9 H 0 1 N N N -2.397 -18.583 -47.181 -2.393 -3.279 0.187 H61 56N 27 56N H62 H10 H 0 1 N N N -1.987 -16.839 -47.050 -1.601 -2.716 -1.304 H62 56N 28 56N HO6 H11 H 0 1 N Y N -4.218 -17.202 -47.554 -0.326 -4.411 -0.206 HO6 56N 29 56N H12 H12 H 0 1 N N N -2.132 -17.139 -52.111 3.203 2.109 -1.472 H12 56N 30 56N H13 H13 H 0 1 N N N -3.907 -16.705 -53.778 5.414 1.108 -1.061 H13 56N 31 56N H14 H14 H 0 1 N N N -4.105 -14.463 -54.801 5.629 -0.839 0.429 H14 56N 32 56N H15 H15 H 0 1 N N N -2.548 -12.664 -54.168 3.635 -1.784 1.519 H15 56N 33 56N H16 H16 H 0 1 N N N -0.778 -13.097 -52.509 1.421 -0.786 1.119 H16 56N 34 # # 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 56N "C4'" "C5'" DOUB Y N 1 56N "C4'" "C3'" SING Y N 2 56N "C5'" "C6'" SING Y N 3 56N "C3'" "C2'" DOUB Y N 4 56N "C6'" "C1'" DOUB Y N 5 56N "C2'" "C1'" SING Y N 6 56N "C1'" O1 SING N N 7 56N O1 C1 SING N N 8 56N O2 C2 SING N N 9 56N C1 C2 SING N N 10 56N C1 O5 SING N N 11 56N C2 C3 SING N N 12 56N O5 C5 SING N N 13 56N C3 O3 SING N N 14 56N C3 C4 SING N N 15 56N C5 C4 SING N N 16 56N C5 C6 SING N N 17 56N C4 O4 SING N N 18 56N O6 C6 SING N N 19 56N O2 HO2 SING N N 20 56N O3 HO3 SING N N 21 56N O4 HO4 SING N N 22 56N C1 H1 SING N N 23 56N C2 H2 SING N N 24 56N C3 H3 SING N N 25 56N C4 H4 SING N N 26 56N C5 H5 SING N N 27 56N C6 H61 SING N N 28 56N C6 H62 SING N N 29 56N O6 HO6 SING N N 30 56N "C2'" H12 SING N N 31 56N "C3'" H13 SING N N 32 56N "C4'" H14 SING N N 33 56N "C5'" H15 SING N N 34 56N "C6'" H16 SING N N 35 # # 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 56N SMILES ACDLabs 12.01 "OC1C(OC(C(O)C1O)CO)Oc2ccccc2" 56N InChI InChI 1.03 "InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9+,10+,11-,12-/m1/s1" 56N InChIKey InChI 1.03 NEZJDVYDSZTRFS-YBXAARCKSA-N 56N SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O" 56N SMILES CACTVS 3.385 "OC[CH]1O[CH](Oc2ccccc2)[CH](O)[CH](O)[CH]1O" 56N SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O" 56N SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)OC2C(C(C(C(O2)CO)O)O)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 56N "SYSTEMATIC NAME" ACDLabs 12.01 "phenyl beta-D-galactopyranoside" 56N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-phenoxy-oxane-3,4,5-triol" # _pdbx_chem_comp_related.comp_id 56N _pdbx_chem_comp_related.related_comp_id GAL _pdbx_chem_comp_related.relationship_type "Carbohydrate core" _pdbx_chem_comp_related.details ? # # loop_ _pdbx_chem_comp_atom_related.ordinal _pdbx_chem_comp_atom_related.comp_id _pdbx_chem_comp_atom_related.atom_id _pdbx_chem_comp_atom_related.related_comp_id _pdbx_chem_comp_atom_related.related_atom_id _pdbx_chem_comp_atom_related.related_type 1 56N C1 GAL C1 "Carbohydrate core" 2 56N C2 GAL C2 "Carbohydrate core" 3 56N C3 GAL C3 "Carbohydrate core" 4 56N C4 GAL C4 "Carbohydrate core" 5 56N C5 GAL C5 "Carbohydrate core" 6 56N C6 GAL C6 "Carbohydrate core" 7 56N O1 GAL O1 "Carbohydrate core" 8 56N O2 GAL O2 "Carbohydrate core" 9 56N O3 GAL O3 "Carbohydrate core" 10 56N O4 GAL O4 "Carbohydrate core" 11 56N O5 GAL O5 "Carbohydrate core" 12 56N O6 GAL O6 "Carbohydrate core" 13 56N HO2 GAL HO2 "Carbohydrate core" 14 56N H62 GAL H62 "Carbohydrate core" 15 56N HO6 GAL HO6 "Carbohydrate core" 16 56N HO3 GAL HO3 "Carbohydrate core" 17 56N HO4 GAL HO4 "Carbohydrate core" 18 56N H1 GAL H1 "Carbohydrate core" 19 56N H2 GAL H2 "Carbohydrate core" 20 56N H3 GAL H3 "Carbohydrate core" 21 56N H4 GAL H4 "Carbohydrate core" 22 56N H5 GAL H5 "Carbohydrate core" 23 56N H61 GAL H61 "Carbohydrate core" # # 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 56N "CARBOHYDRATE ISOMER" D PDB ? 56N "CARBOHYDRATE RING" pyranose PDB ? 56N "CARBOHYDRATE ANOMER" beta PDB ? 56N "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 56N "Other modification" 2015-08-05 EBI 56N "Initial release" 2015-11-25 RCSB 56N "Other modification" 2020-07-03 RCSB 56N "Modify parent residue" 2020-07-17 RCSB 56N "Modify synonyms" 2020-07-17 RCSB 56N "Modify internal type" 2020-07-17 RCSB 56N "Modify linking type" 2020-07-17 RCSB 56N "Modify atom id" 2020-07-17 RCSB 56N "Modify component atom id" 2020-07-17 RCSB 56N "Modify leaving atom flag" 2020-07-17 RCSB ##