data_HNW # _chem_comp.id HNW _chem_comp.name "4-(3-hydroxyprop-1-yn-1-yl)phenyl alpha-D-mannopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C15 H18 O7" _chem_comp.mon_nstd_parent_comp_id MAN _chem_comp.pdbx_synonyms ;D-MANNOSE ALPHA1O P-HYDROXYPROPYNYL-PHENYL; 4-(3-hydroxyprop-1-yn-1-yl)phenyl alpha-D-mannoside; 4-(3-hydroxyprop-1-yn-1-yl)phenyl D-mannoside; 4-(3-hydroxyprop-1-yn-1-yl)phenyl mannoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-17 _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 310.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HNW _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 4AUJ _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 HNW "D-MANNOSE ALPHA1O P-HYDROXYPROPYNYL-PHENYL" PDB ? 2 HNW "4-(3-hydroxyprop-1-yn-1-yl)phenyl alpha-D-mannoside" PDB ? 3 HNW "4-(3-hydroxyprop-1-yn-1-yl)phenyl D-mannoside" PDB ? 4 HNW "4-(3-hydroxyprop-1-yn-1-yl)phenyl mannoside" 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 HNW O6 O6 O 0 1 N N N 15.634 2.459 9.732 -0.882 3.172 0.084 O6 HNW 1 HNW C6 C6 C 0 1 N N N 16.379 2.361 10.911 -2.236 2.714 0.072 C6 HNW 2 HNW C5 C5 C 0 1 N N R 16.654 1.005 11.368 -2.260 1.202 -0.157 C5 HNW 3 HNW O5 O5 O 0 1 N N N 15.369 0.342 11.644 -1.647 0.542 0.953 O5 HNW 4 HNW C4 C4 C 0 1 N N S 17.494 0.188 10.369 -3.710 0.729 -0.293 C4 HNW 5 HNW O4 O4 O 0 1 N N N 18.783 0.805 10.315 -4.307 1.344 -1.436 O4 HNW 6 HNW C3 C3 C 0 1 N N S 17.590 -1.168 10.777 -3.729 -0.793 -0.461 C3 HNW 7 HNW O3 O3 O 0 1 N N N 18.298 -1.971 9.805 -5.081 -1.251 -0.515 O3 HNW 8 HNW C2 C2 C 0 1 N N S 16.268 -1.786 11.021 -3.017 -1.437 0.733 C2 HNW 9 HNW O2 O2 O 0 1 N N N 15.563 -1.847 9.856 -3.730 -1.135 1.933 O2 HNW 10 HNW O7 O7 O 0 1 N N N 14.686 2.287 21.487 7.593 0.755 0.967 O7 HNW 11 HNW C7 C7 C 0 1 N N N 14.019 2.662 20.330 7.219 0.185 -0.289 C7 HNW 12 HNW C8 C8 C 0 1 N N N 14.440 1.921 19.058 5.769 -0.068 -0.300 C8 HNW 13 HNW C9 C9 C 0 1 N N N 14.725 1.395 18.003 4.613 -0.270 -0.309 C9 HNW 14 HNW C10 C10 C 0 1 Y N N 15.089 0.733 16.754 3.202 -0.517 -0.320 C10 HNW 15 HNW C15 C15 C 0 1 Y N N 16.331 0.159 16.635 2.598 -1.074 -1.448 C15 HNW 16 HNW C14 C14 C 0 1 Y N N 16.657 -0.466 15.416 1.240 -1.311 -1.454 C14 HNW 17 HNW C13 C13 C 0 1 Y N N 15.792 -0.475 14.398 0.473 -0.995 -0.340 C13 HNW 18 HNW O1 O1 O 0 1 N N N 16.218 -1.115 13.237 -0.865 -1.229 -0.350 O1 HNW 19 HNW C1 C1 C 0 1 N N R 15.480 -0.981 12.077 -1.594 -0.881 0.829 C1 HNW 20 HNW C12 C12 C 0 1 Y N N 14.546 0.106 14.523 1.070 -0.440 0.784 C12 HNW 21 HNW C11 C11 C 0 1 Y N N 14.216 0.724 15.730 2.429 -0.206 0.800 C11 HNW 22 HNW HO6 H6 H 0 1 N Y N 15.505 3.375 9.513 -0.790 4.125 0.224 HO6 HNW 23 HNW H61 H61C H 0 1 N N N 17.343 2.865 10.746 -2.705 2.945 1.028 H61 HNW 24 HNW H62 H62C H 0 1 N N N 15.825 2.881 11.706 -2.781 3.212 -0.730 H62 HNW 25 HNW H5 H5 H 0 1 N N N 17.222 1.062 12.308 -1.713 0.963 -1.069 H5 HNW 26 HNW H4 H4 H 0 1 N N N 17.012 0.249 9.382 -4.268 1.005 0.602 H4 HNW 27 HNW H1 H1 H 0 1 N N N 14.485 -1.435 12.192 -1.097 -1.303 1.702 H1 HNW 28 HNW HO4 HA H 0 1 N Y N 19.337 0.330 9.707 -5.228 1.089 -1.584 HO4 HNW 29 HNW H3 H3 H 0 1 N N N 18.152 -1.205 11.722 -3.215 -1.064 -1.383 H3 HNW 30 HNW HO3 HB H 0 1 N Y N 18.344 -2.870 10.109 -5.168 -2.208 -0.621 HO3 HNW 31 HNW H2 H2 H 0 1 N N N 16.425 -2.798 11.422 -2.978 -2.517 0.594 H2 HNW 32 HNW HO2 HC H 0 1 N Y N 14.716 -2.244 10.019 -3.335 -1.512 2.731 HO2 HNW 33 HNW HD HD H 0 1 N N N 14.361 2.797 22.220 8.538 0.948 1.046 HD HNW 34 HNW H71C H71C H 0 0 N N N 12.945 2.485 20.486 7.473 0.877 -1.092 H71C HNW 35 HNW H72C H72C H 0 0 N N N 14.194 3.736 20.170 7.753 -0.753 -0.435 H72C HNW 36 HNW H15 H15 H 0 1 N N N 17.037 0.186 17.452 3.193 -1.320 -2.314 H15 HNW 37 HNW H11 H11 H 0 1 N N N 13.253 1.199 15.843 2.893 0.222 1.676 H11 HNW 38 HNW H14 H14 H 0 1 N N N 17.619 -0.944 15.303 0.771 -1.742 -2.326 H14 HNW 39 HNW H12 H12 H 0 1 N N N 13.842 0.083 13.704 0.471 -0.196 1.648 H12 HNW 40 # # 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 HNW O6 C6 SING N N 1 HNW C6 C5 SING N N 2 HNW C5 O5 SING N N 3 HNW C5 C4 SING N N 4 HNW O5 C1 SING N N 5 HNW C4 O4 SING N N 6 HNW C4 C3 SING N N 7 HNW C3 O3 SING N N 8 HNW C3 C2 SING N N 9 HNW C2 O2 SING N N 10 HNW C2 C1 SING N N 11 HNW O7 C7 SING N N 12 HNW C7 C8 SING N N 13 HNW C8 C9 TRIP N N 14 HNW C9 C10 SING N N 15 HNW C10 C15 SING Y N 16 HNW C10 C11 DOUB Y N 17 HNW C15 C14 DOUB Y N 18 HNW C14 C13 SING Y N 19 HNW C13 O1 SING N N 20 HNW C13 C12 DOUB Y N 21 HNW O1 C1 SING N N 22 HNW C12 C11 SING Y N 23 HNW O6 HO6 SING N N 24 HNW C6 H61 SING N N 25 HNW C6 H62 SING N N 26 HNW C5 H5 SING N N 27 HNW C4 H4 SING N N 28 HNW C1 H1 SING N N 29 HNW O4 HO4 SING N N 30 HNW C3 H3 SING N N 31 HNW O3 HO3 SING N N 32 HNW C2 H2 SING N N 33 HNW O2 HO2 SING N N 34 HNW O7 HD SING N N 35 HNW C7 H71C SING N N 36 HNW C7 H72C SING N N 37 HNW C15 H15 SING N N 38 HNW C11 H11 SING N N 39 HNW C14 H14 SING N N 40 HNW C12 H12 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 HNW SMILES ACDLabs 12.01 "O(c1ccc(C#CCO)cc1)C2OC(C(O)C(O)C2O)CO" HNW InChI InChI 1.03 "InChI=1S/C15H18O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h3-6,11-20H,7-8H2/t11-,12-,13+,14+,15+/m1/s1" HNW InChIKey InChI 1.03 GNTPQQUJBAFHOR-MRLBHPIUSA-N HNW SMILES_CANONICAL CACTVS 3.385 "OCC#Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1" HNW SMILES CACTVS 3.385 "OCC#Cc1ccc(O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1" HNW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C#CCO)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O" HNW SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C#CCO)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 HNW "SYSTEMATIC NAME" ACDLabs 12.01 "4-(3-hydroxyprop-1-yn-1-yl)phenyl alpha-D-mannopyranoside" HNW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(3-oxidanylprop-1-ynyl)phenoxy]oxane-3,4,5-triol" # _pdbx_chem_comp_related.comp_id HNW _pdbx_chem_comp_related.related_comp_id MAN _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 HNW C1 MAN C1 "Carbohydrate core" 2 HNW C2 MAN C2 "Carbohydrate core" 3 HNW C3 MAN C3 "Carbohydrate core" 4 HNW C4 MAN C4 "Carbohydrate core" 5 HNW C5 MAN C5 "Carbohydrate core" 6 HNW C6 MAN C6 "Carbohydrate core" 7 HNW O1 MAN O1 "Carbohydrate core" 8 HNW O2 MAN O2 "Carbohydrate core" 9 HNW O3 MAN O3 "Carbohydrate core" 10 HNW O4 MAN O4 "Carbohydrate core" 11 HNW O5 MAN O5 "Carbohydrate core" 12 HNW O6 MAN O6 "Carbohydrate core" 13 HNW H1 MAN H1 "Carbohydrate core" 14 HNW H2 MAN H2 "Carbohydrate core" 15 HNW H3 MAN H3 "Carbohydrate core" 16 HNW H4 MAN H4 "Carbohydrate core" 17 HNW H5 MAN H5 "Carbohydrate core" 18 HNW HO6 MAN HO6 "Carbohydrate core" 19 HNW H61 MAN H61 "Carbohydrate core" 20 HNW H62 MAN H62 "Carbohydrate core" 21 HNW HO4 MAN HO4 "Carbohydrate core" 22 HNW HO3 MAN HO3 "Carbohydrate core" 23 HNW HO2 MAN 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 HNW "CARBOHYDRATE ISOMER" D PDB ? HNW "CARBOHYDRATE RING" pyranose PDB ? HNW "CARBOHYDRATE ANOMER" alpha PDB ? HNW "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 HNW "Create component" 2012-05-17 EBI HNW "Other modification" 2012-05-22 EBI HNW "Modify descriptor" 2014-09-05 RCSB HNW "Other modification" 2020-07-03 RCSB HNW "Modify parent residue" 2020-07-17 RCSB HNW "Modify name" 2020-07-17 RCSB HNW "Modify synonyms" 2020-07-17 RCSB HNW "Modify internal type" 2020-07-17 RCSB HNW "Modify linking type" 2020-07-17 RCSB HNW "Modify atom id" 2020-07-17 RCSB HNW "Modify component atom id" 2020-07-17 RCSB HNW "Modify leaving atom flag" 2020-07-17 RCSB ##