data_G8Z # _chem_comp.id G8Z _chem_comp.name "prop-2-en-1-yl 4-O-methyl-alpha-D-mannopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C10 H18 O6" _chem_comp.mon_nstd_parent_comp_id MAN _chem_comp.pdbx_synonyms ;Allyl-Alpha-4-Methyl-Mannoside; prop-2-en-1-yl 4-O-methyl-alpha-D-mannoside; prop-2-en-1-yl 4-O-methyl-D-mannoside; prop-2-en-1-yl 4-O-methyl-mannoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-04 _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 234.246 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G8Z _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 5FSC _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 G8Z Allyl-Alpha-4-Methyl-Mannoside PDB ? 2 G8Z "prop-2-en-1-yl 4-O-methyl-alpha-D-mannoside" PDB ? 3 G8Z "prop-2-en-1-yl 4-O-methyl-D-mannoside" PDB ? 4 G8Z "prop-2-en-1-yl 4-O-methyl-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 G8Z O6 O6 O 0 1 N N N 6.316 -19.584 10.761 0.756 3.116 0.963 O6 G8Z 1 G8Z C6 C6 C 0 1 N N N 5.861 -18.323 10.372 -0.486 2.461 0.698 C6 G8Z 2 G8Z C5 C5 C 0 1 N N R 6.063 -18.120 8.870 -0.216 1.029 0.229 C5 G8Z 3 G8Z C4 C4 C 0 1 N N S 5.353 -16.817 8.443 -1.536 0.367 -0.174 C4 G8Z 4 G8Z O4 O4 O 0 1 N N N 6.066 -15.779 9.095 -2.110 1.076 -1.274 O4 G8Z 5 G8Z C7 C7 C 0 1 N N N 5.353 -15.177 10.153 -3.538 1.033 -1.312 C7 G8Z 6 G8Z C3 C3 C 0 1 N N R 5.463 -16.602 6.927 -1.266 -1.084 -0.585 C3 G8Z 7 G8Z O3 O3 O 0 1 N N N 4.774 -15.417 6.522 -2.502 -1.732 -0.892 O3 G8Z 8 G8Z C2 C2 C 0 1 N N S 4.925 -17.863 6.218 -0.581 -1.812 0.575 C2 G8Z 9 G8Z O2 O2 O 0 1 N N N 3.518 -17.928 6.309 -1.459 -1.847 1.702 O2 G8Z 10 G8Z O5 O5 O 0 1 N N N 5.504 -19.219 8.150 0.384 0.285 1.291 O5 G8Z 11 G8Z C1 C1 C 0 1 N N S 5.683 -19.122 6.750 0.702 -1.066 0.950 C1 G8Z 12 G8Z O1 O1 O 0 1 N N N 7.002 -18.871 6.351 1.601 -1.077 -0.161 O1 G8Z 13 G8Z C8 C8 C 0 1 N N N 8.070 -19.803 6.416 2.914 -0.607 0.149 C8 G8Z 14 G8Z C9 C9 C 0 1 N N N 7.675 -21.111 7.040 3.773 -0.662 -1.088 C9 G8Z 15 G8Z C10 C10 C 0 1 N N N 6.664 -21.872 6.591 4.544 0.351 -1.397 C10 G8Z 16 G8Z HO6 HO6 H 0 1 N Y N 6.184 -19.695 11.695 0.661 4.030 1.265 HO6 G8Z 17 G8Z H61 H61C H 0 1 N N N 4.790 -18.236 10.608 -1.086 2.438 1.607 H61 G8Z 18 G8Z H62 H62C H 0 1 N N N 6.421 -17.551 10.920 -1.024 3.002 -0.080 H62 G8Z 19 G8Z H5 H5 H 0 1 N N N 7.139 -18.027 8.660 0.458 1.048 -0.628 H5 G8Z 20 G8Z H4 H4 H 0 1 N N N 4.296 -16.845 8.747 -2.226 0.385 0.670 H4 G8Z 21 G8Z H3 H3 H 0 1 N N N 6.530 -16.505 6.676 -0.618 -1.100 -1.461 H3 G8Z 22 G8Z H71C H71C H 0 0 N N N 5.968 -14.386 10.607 -3.868 -0.003 -1.390 H71C G8Z 23 G8Z H72C H72C H 0 0 N N N 4.421 -14.740 9.765 -3.939 1.475 -0.401 H72C G8Z 24 G8Z H73C H73C H 0 0 N N N 5.114 -15.936 10.912 -3.895 1.594 -2.176 H73C G8Z 25 G8Z HO3 HO3 H 0 1 N Y N 4.857 -15.307 5.582 -2.406 -2.655 -1.161 HO3 G8Z 26 G8Z H2 H2 H 0 1 N N N 5.195 -17.765 5.156 -0.336 -2.830 0.273 H2 G8Z 27 G8Z HO2 HO2 H 0 1 N Y N 3.207 -18.710 5.867 -1.089 -2.295 2.476 HO2 G8Z 28 G8Z H1 H1 H 0 1 N N N 5.283 -20.013 6.244 1.172 -1.555 1.803 H1 G8Z 29 G8Z H81C H81C H 0 0 N N N 8.428 -19.997 5.394 2.857 0.421 0.506 H81C G8Z 30 G8Z H82C H82C H 0 0 N N N 8.883 -19.362 7.012 3.352 -1.237 0.924 H82C G8Z 31 G8Z H9 H9 H 0 1 N N N 8.234 -21.458 7.896 3.753 -1.538 -1.721 H9 G8Z 32 G8Z H101 H101 H 0 0 N N N 6.429 -22.804 7.084 4.564 1.226 -0.764 H101 G8Z 33 G8Z H102 H102 H 0 0 N N N 6.086 -21.552 5.737 5.159 0.312 -2.283 H102 G8Z 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 G8Z O6 C6 SING N N 1 G8Z C6 C5 SING N N 2 G8Z C5 C4 SING N N 3 G8Z C5 O5 SING N N 4 G8Z C4 O4 SING N N 5 G8Z C4 C3 SING N N 6 G8Z O4 C7 SING N N 7 G8Z C3 O3 SING N N 8 G8Z C3 C2 SING N N 9 G8Z C2 O2 SING N N 10 G8Z C2 C1 SING N N 11 G8Z O5 C1 SING N N 12 G8Z C1 O1 SING N N 13 G8Z O1 C8 SING N N 14 G8Z C8 C9 SING N N 15 G8Z C9 C10 DOUB N N 16 G8Z O6 HO6 SING N N 17 G8Z C6 H61 SING N N 18 G8Z C6 H62 SING N N 19 G8Z C5 H5 SING N N 20 G8Z C4 H4 SING N N 21 G8Z C3 H3 SING N N 22 G8Z C7 H71C SING N N 23 G8Z C7 H72C SING N N 24 G8Z C7 H73C SING N N 25 G8Z O3 HO3 SING N N 26 G8Z C2 H2 SING N N 27 G8Z O2 HO2 SING N N 28 G8Z C1 H1 SING N N 29 G8Z C8 H81C SING N N 30 G8Z C8 H82C SING N N 31 G8Z C9 H9 SING N N 32 G8Z C10 H101 SING N N 33 G8Z C10 H102 SING N N 34 # # 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 G8Z InChI InChI 1.03 "InChI=1S/C10H18O6/c1-3-4-15-10-8(13)7(12)9(14-2)6(5-11)16-10/h3,6-13H,1,4-5H2,2H3/t6-,7-,8+,9-,10+/m1/s1" G8Z InChIKey InChI 1.03 VOIKDSWIMJSKCR-SPFKKGSWSA-N G8Z SMILES_CANONICAL CACTVS 3.385 "CO[C@H]1[C@H](O)[C@H](O)[C@@H](OCC=C)O[C@@H]1CO" G8Z SMILES CACTVS 3.385 "CO[CH]1[CH](O)[CH](O)[CH](OCC=C)O[CH]1CO" G8Z SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CO[C@@H]1[C@H](O[C@@H]([C@H]([C@H]1O)O)OCC=C)CO" G8Z SMILES "OpenEye OEToolkits" 1.7.6 "COC1C(OC(C(C1O)O)OCC=C)CO" # _pdbx_chem_comp_identifier.comp_id G8Z _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.7.6 _pdbx_chem_comp_identifier.identifier "(2S,3S,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-prop-2-enoxy-oxane-3,4-diol" # _pdbx_chem_comp_related.comp_id G8Z _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 G8Z C1 MAN C1 "Carbohydrate core" 2 G8Z C2 MAN C2 "Carbohydrate core" 3 G8Z C3 MAN C3 "Carbohydrate core" 4 G8Z C4 MAN C4 "Carbohydrate core" 5 G8Z C5 MAN C5 "Carbohydrate core" 6 G8Z C6 MAN C6 "Carbohydrate core" 7 G8Z O1 MAN O1 "Carbohydrate core" 8 G8Z O2 MAN O2 "Carbohydrate core" 9 G8Z O3 MAN O3 "Carbohydrate core" 10 G8Z O4 MAN O4 "Carbohydrate core" 11 G8Z O5 MAN O5 "Carbohydrate core" 12 G8Z O6 MAN O6 "Carbohydrate core" 13 G8Z H1 MAN H1 "Carbohydrate core" 14 G8Z H2 MAN H2 "Carbohydrate core" 15 G8Z H3 MAN H3 "Carbohydrate core" 16 G8Z H4 MAN H4 "Carbohydrate core" 17 G8Z H5 MAN H5 "Carbohydrate core" 18 G8Z H61 MAN H61 "Carbohydrate core" 19 G8Z H62 MAN H62 "Carbohydrate core" 20 G8Z HO2 MAN HO2 "Carbohydrate core" 21 G8Z HO3 MAN HO3 "Carbohydrate core" 22 G8Z HO6 MAN HO6 "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 G8Z "CARBOHYDRATE ISOMER" D PDB ? G8Z "CARBOHYDRATE RING" pyranose PDB ? G8Z "CARBOHYDRATE ANOMER" alpha PDB ? G8Z "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 G8Z "Create component" 2016-01-04 EBI G8Z "Modify atom id" 2016-02-22 EBI G8Z "Other modification" 2016-03-03 EBI G8Z "Initial release" 2017-03-29 RCSB G8Z "Other modification" 2020-07-03 RCSB G8Z "Modify parent residue" 2020-07-17 RCSB G8Z "Modify name" 2020-07-17 RCSB G8Z "Modify synonyms" 2020-07-17 RCSB G8Z "Modify linking type" 2020-07-17 RCSB G8Z "Modify atom id" 2020-07-17 RCSB G8Z "Modify component atom id" 2020-07-17 RCSB G8Z "Modify leaving atom flag" 2020-07-17 RCSB ##