data_BS7 # _chem_comp.id BS7 _chem_comp.name "8-hydroxyquinoline beta-galactopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C15 H17 N O6" _chem_comp.mon_nstd_parent_comp_id GAL _chem_comp.pdbx_synonyms "quinolin-8-yl beta-D-galactopyranoside; 8-hydroxyquinoline beta-galactoside" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-23 _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 307.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BS7 _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 6ARO _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 BS7 "quinolin-8-yl beta-D-galactopyranoside" PDB ? 2 BS7 "8-hydroxyquinoline beta-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 BS7 C3 C10 C 0 1 N N S 22.227 72.293 127.385 3.329 -1.109 0.623 C3 BS7 1 BS7 C20 C20 C 0 1 Y N N 20.823 75.932 133.787 -4.195 -1.811 -1.062 C20 BS7 2 BS7 C21 C21 C 0 1 Y N N 21.181 77.153 134.298 -5.275 -0.964 -0.825 C21 BS7 3 BS7 C22 C22 C 0 1 Y N N 22.103 77.965 133.611 -5.077 0.234 -0.200 C22 BS7 4 BS7 C01 C01 C 0 1 Y N N 24.044 77.803 130.524 -2.204 2.080 1.194 C01 BS7 5 BS7 C02 C02 C 0 1 Y N N 23.568 78.271 131.701 -3.485 1.787 0.834 C02 BS7 6 BS7 C03 C03 C 0 1 Y N N 22.643 77.508 132.418 -3.766 0.572 0.187 C03 BS7 7 BS7 C04 C04 C 0 1 Y N N 22.255 76.267 131.932 -2.714 -0.336 -0.085 C04 BS7 8 BS7 C05 C05 C 0 1 Y N N 22.765 75.768 130.752 -1.400 0.001 0.303 C05 BS7 9 BS7 C06 C06 C 0 1 Y N N 23.643 76.543 130.033 -1.166 1.191 0.930 C06 BS7 10 BS7 O1 O07 O 0 1 N N N 22.319 74.506 130.321 -0.374 -0.854 0.054 O1 BS7 11 BS7 C1 C08 C 0 1 N N S 22.491 74.128 128.964 0.928 -0.444 0.475 C1 BS7 12 BS7 C2 C09 C 0 1 N N R 22.191 72.674 128.833 1.926 -1.578 0.225 C2 BS7 13 BS7 C4 C11 C 0 1 N N R 21.259 73.169 126.595 3.677 0.156 -0.167 C4 BS7 14 BS7 C5 C12 C 0 1 N N R 21.623 74.617 126.851 2.611 1.223 0.098 C5 BS7 15 BS7 O5 O13 O 0 1 N N N 21.558 74.896 128.225 1.327 0.712 -0.265 O5 BS7 16 BS7 C6 C14 C 0 1 N N N 20.717 75.628 126.086 2.919 2.469 -0.735 C6 BS7 17 BS7 O6 O15 O 0 1 N N N 19.436 75.723 126.685 1.993 3.505 -0.401 O6 BS7 18 BS7 O4 O16 O 0 1 N N N 19.922 72.878 127.020 3.711 -0.148 -1.563 O4 BS7 19 BS7 O3 O17 O 0 1 N N N 21.885 70.897 127.277 4.278 -2.136 0.327 O3 BS7 20 BS7 O2 O18 O 0 1 N N N 23.195 71.895 129.519 1.562 -2.716 1.009 O2 BS7 21 BS7 N19 N19 N 0 1 Y N N 21.366 75.490 132.609 -2.977 -1.495 -0.695 N19 BS7 22 BS7 H3 H101 H 0 1 N N N 23.244 72.457 126.998 3.351 -0.890 1.691 H3 BS7 23 BS7 H201 H201 H 0 0 N N N 20.110 75.316 134.315 -4.366 -2.756 -1.557 H201 BS7 24 BS7 H211 H211 H 0 0 N N N 20.754 77.493 135.230 -6.268 -1.253 -1.136 H211 BS7 25 BS7 H221 H221 H 0 0 N N N 22.386 78.929 134.007 -5.902 0.904 -0.008 H221 BS7 26 BS7 H011 H011 H 0 0 N N N 24.739 78.401 129.954 -1.992 3.014 1.692 H011 BS7 27 BS7 H021 H021 H 0 0 N N N 23.900 79.225 132.083 -4.281 2.485 1.046 H021 BS7 28 BS7 H061 H061 H 0 0 N N N 24.027 76.186 129.089 -0.159 1.447 1.226 H061 BS7 29 BS7 H1 H081 H 0 1 N N N 23.519 74.329 128.628 0.908 -0.205 1.539 H1 BS7 30 BS7 H2 H091 H 0 1 N N N 21.194 72.462 129.246 1.917 -1.844 -0.831 H2 BS7 31 BS7 H4 H111 H 0 1 N N N 21.374 72.952 125.523 4.651 0.527 0.150 H4 BS7 32 BS7 H5 H121 H 0 1 N N N 22.654 74.771 126.499 2.613 1.483 1.156 H5 BS7 33 BS7 H61 H141 H 0 1 N N N 20.602 75.291 125.045 3.933 2.806 -0.523 H61 BS7 34 BS7 H62 H142 H 0 1 N N N 21.194 76.619 126.100 2.829 2.229 -1.794 H62 BS7 35 BS7 HO6 H151 H 0 1 N Y N 18.905 76.344 126.201 2.129 4.327 -0.892 HO6 BS7 36 BS7 HO4 H161 H 0 1 N Y N 19.726 71.965 126.846 4.366 -0.818 -1.804 HO4 BS7 37 BS7 HO3 H171 H 0 1 N Y N 22.504 70.379 127.778 4.114 -2.969 0.790 HO3 BS7 38 BS7 HO2 H181 H 0 1 N Y N 23.193 72.118 130.442 0.683 -3.066 0.810 HO2 BS7 39 # # 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 BS7 C6 O6 SING N N 1 BS7 C6 C5 SING N N 2 BS7 C4 C5 SING N N 3 BS7 C4 O4 SING N N 4 BS7 C4 C3 SING N N 5 BS7 C5 O5 SING N N 6 BS7 O3 C3 SING N N 7 BS7 C3 C2 SING N N 8 BS7 O5 C1 SING N N 9 BS7 C2 C1 SING N N 10 BS7 C2 O2 SING N N 11 BS7 C1 O1 SING N N 12 BS7 C06 C01 DOUB Y N 13 BS7 C06 C05 SING Y N 14 BS7 O1 C05 SING N N 15 BS7 C01 C02 SING Y N 16 BS7 C05 C04 DOUB Y N 17 BS7 C02 C03 DOUB Y N 18 BS7 C04 C03 SING Y N 19 BS7 C04 N19 SING Y N 20 BS7 C03 C22 SING Y N 21 BS7 N19 C20 DOUB Y N 22 BS7 C22 C21 DOUB Y N 23 BS7 C20 C21 SING Y N 24 BS7 C3 H3 SING N N 25 BS7 C20 H201 SING N N 26 BS7 C21 H211 SING N N 27 BS7 C22 H221 SING N N 28 BS7 C01 H011 SING N N 29 BS7 C02 H021 SING N N 30 BS7 C06 H061 SING N N 31 BS7 C1 H1 SING N N 32 BS7 C2 H2 SING N N 33 BS7 C4 H4 SING N N 34 BS7 C5 H5 SING N N 35 BS7 C6 H61 SING N N 36 BS7 C6 H62 SING N N 37 BS7 O6 HO6 SING N N 38 BS7 O4 HO4 SING N N 39 BS7 O3 HO3 SING N N 40 BS7 O2 HO2 SING N N 41 # # 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 BS7 SMILES ACDLabs 12.01 "C3(C(C(Oc2c1c(cccn1)ccc2)OC(C3O)CO)O)O" BS7 InChI InChI 1.03 "InChI=1S/C15H17NO6/c17-7-10-12(18)13(19)14(20)15(22-10)21-9-5-1-3-8-4-2-6-16-11(8)9/h1-6,10,12-15,17-20H,7H2/t10-,12+,13+,14-,15-/m1/s1" BS7 InChIKey InChI 1.03 BWMXDESAZVPVGR-BGNCJLHMSA-N BS7 SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@H]1O" BS7 SMILES CACTVS 3.385 "OC[CH]1O[CH](Oc2cccc3cccnc23)[CH](O)[CH](O)[CH]1O" BS7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2cccnc2c(c1)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O" BS7 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2cccnc2c(c1)OC3C(C(C(C(O3)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 BS7 "SYSTEMATIC NAME" ACDLabs 12.01 "quinolin-8-yl beta-D-galactopyranoside" BS7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-quinolin-8-yloxy-oxane-3,4,5-triol" # _pdbx_chem_comp_related.comp_id BS7 _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 BS7 C1 GAL C1 "Carbohydrate core" 2 BS7 C2 GAL C2 "Carbohydrate core" 3 BS7 C3 GAL C3 "Carbohydrate core" 4 BS7 C4 GAL C4 "Carbohydrate core" 5 BS7 C5 GAL C5 "Carbohydrate core" 6 BS7 C6 GAL C6 "Carbohydrate core" 7 BS7 O1 GAL O1 "Carbohydrate core" 8 BS7 O5 GAL O5 "Carbohydrate core" 9 BS7 O6 GAL O6 "Carbohydrate core" 10 BS7 O4 GAL O4 "Carbohydrate core" 11 BS7 O3 GAL O3 "Carbohydrate core" 12 BS7 O2 GAL O2 "Carbohydrate core" 13 BS7 H1 GAL H1 "Carbohydrate core" 14 BS7 H2 GAL H2 "Carbohydrate core" 15 BS7 H3 GAL H3 "Carbohydrate core" 16 BS7 H4 GAL H4 "Carbohydrate core" 17 BS7 H5 GAL H5 "Carbohydrate core" 18 BS7 H61 GAL H61 "Carbohydrate core" 19 BS7 H62 GAL H62 "Carbohydrate core" 20 BS7 HO6 GAL HO6 "Carbohydrate core" 21 BS7 HO4 GAL HO4 "Carbohydrate core" 22 BS7 HO3 GAL HO3 "Carbohydrate core" 23 BS7 HO2 GAL HO2 "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 BS7 "CARBOHYDRATE ISOMER" D PDB ? BS7 "CARBOHYDRATE RING" pyranose PDB ? BS7 "CARBOHYDRATE ANOMER" beta PDB ? BS7 "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 BS7 "Create component" 2017-08-23 RCSB BS7 "Initial release" 2018-02-28 RCSB BS7 "Other modification" 2020-07-03 RCSB BS7 "Modify parent residue" 2020-07-17 RCSB BS7 "Modify name" 2020-07-17 RCSB BS7 "Modify synonyms" 2020-07-17 RCSB BS7 "Modify internal type" 2020-07-17 RCSB BS7 "Modify linking type" 2020-07-17 RCSB BS7 "Modify atom id" 2020-07-17 RCSB BS7 "Modify component atom id" 2020-07-17 RCSB BS7 "Modify leaving atom flag" 2020-07-17 RCSB ##