data_HNV # _chem_comp.id HNV _chem_comp.name "3-(4-methoxyphenyl)prop-2-yn-1-yl alpha-D-mannopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C16 H20 O7" _chem_comp.mon_nstd_parent_comp_id MAN _chem_comp.pdbx_synonyms ;3-(4-methoxyphenyl)prop-2-yn-1-yl alpha-D-mannoside; 3-(4-methoxyphenyl)prop-2-yn-1-yl D-mannoside; 3-(4-methoxyphenyl)prop-2-yn-1-yl mannoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-09 _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 324.326 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HNV _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 4ATT _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 HNV "3-(4-methoxyphenyl)prop-2-yn-1-yl alpha-D-mannoside" PDB ? 2 HNV "3-(4-methoxyphenyl)prop-2-yn-1-yl D-mannoside" PDB ? 3 HNV "3-(4-methoxyphenyl)prop-2-yn-1-yl 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 HNV O6 O6 O 0 1 N N N -13.870 3.338 -9.387 3.091 3.067 1.525 O6 HNV 1 HNV C6 C6 C 0 1 N N N -14.487 3.242 -10.621 3.840 1.858 1.666 C6 HNV 2 HNV C5 C5 C 0 1 N N R -14.371 1.908 -11.260 3.205 0.761 0.809 C5 HNV 3 HNV O5 O5 O 0 1 N N N -12.997 1.630 -11.374 3.310 1.113 -0.572 O5 HNV 4 HNV C4 C4 C 0 1 N N S -15.052 0.797 -10.452 3.932 -0.563 1.054 C4 HNV 5 HNV O4 O4 O 0 1 N N N -16.459 1.059 -10.350 3.779 -0.947 2.423 O4 HNV 6 HNV C3 C3 C 0 1 N N S -14.776 -0.477 -11.026 3.330 -1.643 0.150 C3 HNV 7 HNV O3 O3 O 0 1 N N N -15.358 -1.563 -10.191 4.051 -2.865 0.319 O3 HNV 8 HNV C2 C2 C 0 1 N N S -13.393 -0.746 -11.246 3.430 -1.186 -1.309 C2 HNV 9 HNV O2 O2 O 0 1 N N N -12.658 -0.873 -10.028 4.805 -1.047 -1.672 O2 HNV 10 HNV C1 C1 C 0 1 N N S -12.730 0.400 -11.993 2.722 0.163 -1.462 C1 HNV 11 HNV O1 O1 O 0 1 N N N -13.116 0.405 -13.302 1.336 0.012 -1.149 O1 HNV 12 HNV C7 C7 C 0 1 N N N -12.485 1.336 -14.079 0.538 1.152 -1.475 C7 HNV 13 HNV C8 C8 C 0 1 N N N -13.082 1.556 -15.413 -0.864 0.890 -1.113 C8 HNV 14 HNV C9 C9 C 0 1 N N N -13.546 1.727 -16.512 -1.983 0.680 -0.825 C9 HNV 15 HNV C10 C10 C 0 1 Y N N -14.092 1.921 -17.871 -3.347 0.425 -0.473 C10 HNV 16 HNV C15 C15 C 0 1 Y N N -15.374 1.501 -18.187 -4.322 1.399 -0.697 C15 HNV 17 HNV C14 C14 C 0 1 Y N N -15.866 1.708 -19.469 -5.634 1.149 -0.358 C14 HNV 18 HNV C13 C13 C 0 1 Y N N -15.057 2.336 -20.411 -5.988 -0.069 0.207 C13 HNV 19 HNV O7 O7 O 0 1 N N N -15.508 2.554 -21.694 -7.282 -0.311 0.540 O7 HNV 20 HNV C16 C16 C 0 1 N N N -16.831 2.294 -21.994 -7.576 -1.585 1.118 C16 HNV 21 HNV C12 C12 C 0 1 Y N N -13.781 2.750 -20.082 -5.021 -1.040 0.432 C12 HNV 22 HNV C11 C11 C 0 1 Y N N -13.288 2.554 -18.807 -3.707 -0.800 0.090 C11 HNV 23 HNV HO6 H6 H 0 1 N Y N -13.986 4.215 -9.042 3.437 3.807 2.041 HO6 HNV 24 HNV H61 H61C H 0 1 N N N -15.555 3.470 -10.491 4.866 2.027 1.337 H61 HNV 25 HNV H62 H62C H 0 1 N N N -14.033 3.986 -11.292 3.839 1.550 2.711 H62 HNV 26 HNV H5 H5 H 0 1 N N N -14.834 1.946 -12.257 2.154 0.654 1.078 H5 HNV 27 HNV H4 H4 H 0 1 N N N -14.622 0.823 -9.440 4.991 -0.445 0.826 H4 HNV 28 HNV H1 H1 H 0 1 N N N -11.646 0.222 -11.947 2.826 0.513 -2.489 H1 HNV 29 HNV HO4 HA H 0 1 N Y N -16.875 0.367 -9.849 4.216 -1.779 2.649 HO4 HNV 30 HNV H3 H3 H 0 1 N N N -15.282 -0.519 -12.002 2.283 -1.798 0.414 H3 HNV 31 HNV HO3 HB H 0 1 N Y N -15.166 -2.405 -10.587 3.723 -3.594 -0.226 HO3 HNV 32 HNV H2 H2 H 0 1 N N N -13.283 -1.663 -11.844 2.955 -1.924 -1.955 H2 HNV 33 HNV HO2 HC H 0 1 N Y N -11.746 -1.051 -10.225 4.943 -0.760 -2.585 HO2 HNV 34 HNV H71C H71C H 0 0 N N N -12.498 2.294 -13.539 0.900 2.018 -0.921 H71C HNV 35 HNV H72C H72C H 0 0 N N N -11.444 1.010 -14.222 0.607 1.350 -2.544 H72C HNV 36 HNV H15 H15 H 0 1 N N N -15.986 1.016 -17.441 -4.048 2.347 -1.136 H15 HNV 37 HNV H11 H11 H 0 1 N N N -12.295 2.887 -18.544 -2.957 -1.558 0.261 H11 HNV 38 HNV H14 H14 H 0 1 N N N -16.863 1.386 -19.731 -6.389 1.902 -0.531 H14 HNV 39 HNV H12 H12 H 0 1 N N N -13.164 3.230 -20.827 -5.299 -1.987 0.872 H12 HNV 40 HNV H161 H161 H 0 0 N N N -17.019 2.521 -23.054 -7.008 -1.705 2.041 H161 HNV 41 HNV H162 H162 H 0 0 N N N -17.049 1.233 -21.803 -8.642 -1.648 1.336 H162 HNV 42 HNV H163 H163 H 0 0 N N N -17.480 2.921 -21.364 -7.301 -2.374 0.417 H163 HNV 43 # # 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 HNV O6 C6 SING N N 1 HNV C6 C5 SING N N 2 HNV C5 O5 SING N N 3 HNV C5 C4 SING N N 4 HNV O5 C1 SING N N 5 HNV C4 O4 SING N N 6 HNV C4 C3 SING N N 7 HNV C3 O3 SING N N 8 HNV C3 C2 SING N N 9 HNV C2 O2 SING N N 10 HNV C2 C1 SING N N 11 HNV C1 O1 SING N N 12 HNV O1 C7 SING N N 13 HNV C7 C8 SING N N 14 HNV C8 C9 TRIP N N 15 HNV C9 C10 SING N N 16 HNV C10 C15 SING Y N 17 HNV C10 C11 DOUB Y N 18 HNV C15 C14 DOUB Y N 19 HNV C14 C13 SING Y N 20 HNV C13 O7 SING N N 21 HNV C13 C12 DOUB Y N 22 HNV O7 C16 SING N N 23 HNV C12 C11 SING Y N 24 HNV O6 HO6 SING N N 25 HNV C6 H61 SING N N 26 HNV C6 H62 SING N N 27 HNV C5 H5 SING N N 28 HNV C4 H4 SING N N 29 HNV C1 H1 SING N N 30 HNV O4 HO4 SING N N 31 HNV C3 H3 SING N N 32 HNV O3 HO3 SING N N 33 HNV C2 H2 SING N N 34 HNV O2 HO2 SING N N 35 HNV C7 H71C SING N N 36 HNV C7 H72C SING N N 37 HNV C15 H15 SING N N 38 HNV C11 H11 SING N N 39 HNV C14 H14 SING N N 40 HNV C12 H12 SING N N 41 HNV C16 H161 SING N N 42 HNV C16 H162 SING N N 43 HNV C16 H163 SING N N 44 # # 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 HNV SMILES ACDLabs 12.01 "C(#Cc1ccc(OC)cc1)COC2OC(C(O)C(O)C2O)CO" HNV InChI InChI 1.03 "InChI=1S/C16H20O7/c1-21-11-6-4-10(5-7-11)3-2-8-22-16-15(20)14(19)13(18)12(9-17)23-16/h4-7,12-20H,8-9H2,1H3/t12-,13-,14+,15+,16+/m1/s1" HNV InChIKey InChI 1.03 UYJNIDIDTZJFNU-OWYFMNJBSA-N HNV SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)C#CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O" HNV SMILES CACTVS 3.385 "COc1ccc(cc1)C#CCO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O" HNV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)C#CCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O" HNV SMILES "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)C#CCOC2C(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 HNV "SYSTEMATIC NAME" ACDLabs 12.01 "3-(4-methoxyphenyl)prop-2-yn-1-yl alpha-D-mannopyranoside" HNV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-methoxyphenyl)prop-2-ynoxy]oxane-3,4,5-triol" # _pdbx_chem_comp_related.comp_id HNV _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 HNV C1 MAN C1 "Carbohydrate core" 2 HNV C2 MAN C2 "Carbohydrate core" 3 HNV C3 MAN C3 "Carbohydrate core" 4 HNV C4 MAN C4 "Carbohydrate core" 5 HNV C5 MAN C5 "Carbohydrate core" 6 HNV C6 MAN C6 "Carbohydrate core" 7 HNV O1 MAN O1 "Carbohydrate core" 8 HNV O2 MAN O2 "Carbohydrate core" 9 HNV O3 MAN O3 "Carbohydrate core" 10 HNV O4 MAN O4 "Carbohydrate core" 11 HNV O5 MAN O5 "Carbohydrate core" 12 HNV O6 MAN O6 "Carbohydrate core" 13 HNV H1 MAN H1 "Carbohydrate core" 14 HNV H2 MAN H2 "Carbohydrate core" 15 HNV H3 MAN H3 "Carbohydrate core" 16 HNV H4 MAN H4 "Carbohydrate core" 17 HNV H5 MAN H5 "Carbohydrate core" 18 HNV HO6 MAN HO6 "Carbohydrate core" 19 HNV H61 MAN H61 "Carbohydrate core" 20 HNV H62 MAN H62 "Carbohydrate core" 21 HNV HO4 MAN HO4 "Carbohydrate core" 22 HNV HO3 MAN HO3 "Carbohydrate core" 23 HNV 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 HNV "CARBOHYDRATE ISOMER" D PDB ? HNV "CARBOHYDRATE RING" pyranose PDB ? HNV "CARBOHYDRATE ANOMER" alpha PDB ? HNV "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 HNV "Create component" 2012-05-09 EBI HNV "Modify name" 2013-05-14 EBI HNV "Modify descriptor" 2014-09-05 RCSB HNV "Other modification" 2020-07-03 RCSB HNV "Modify parent residue" 2020-07-17 RCSB HNV "Modify synonyms" 2020-07-17 RCSB HNV "Modify internal type" 2020-07-17 RCSB HNV "Modify linking type" 2020-07-17 RCSB HNV "Modify atom id" 2020-07-17 RCSB HNV "Modify component atom id" 2020-07-17 RCSB HNV "Modify leaving atom flag" 2020-07-17 RCSB ##