data_RP6 # _chem_comp.id RP6 _chem_comp.name "5-acetamido-2,6-anhydro-3,5-dideoxy-3-prop-2-en-1-yl-D-glycero-D-galacto-non-2-enonic acid" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C14 H21 N O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-prop-2-en-1-yl-D-glycero-D-galacto-non-2-enonic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-27 _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 331.318 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RP6 _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 3O9J _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RP6 _pdbx_chem_comp_synonyms.name "5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-prop-2-en-1-yl-D-glycero-D-galacto-non-2-enonic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? # # 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 RP6 CAA CAA C 0 1 N N N -17.649 -19.998 -11.995 4.938 0.079 1.729 CAA RP6 1 RP6 C11 C11 C 0 1 N N N -15.191 -25.548 -7.756 -1.095 -4.854 0.468 C11 RP6 2 RP6 O10 O10 O 0 1 N N N -16.531 -26.863 -9.135 0.113 -3.708 -1.204 O10 RP6 3 RP6 O1A O1A O 0 1 N N N -22.685 -23.034 -10.524 1.914 3.402 0.220 O1A RP6 4 RP6 O9 O9 O 0 1 N N N -21.522 -28.957 -8.113 -5.087 2.361 0.263 O9 RP6 5 RP6 O1B O1B O 0 1 N N N -21.429 -21.602 -11.958 2.060 2.880 -1.934 O1B RP6 6 RP6 O8 O8 O 0 1 N N N -22.240 -26.359 -7.697 -2.806 1.472 1.769 O8 RP6 7 RP6 O4 O4 O 0 1 N N N -17.044 -22.864 -9.605 2.211 -2.096 -0.437 O4 RP6 8 RP6 O7 O7 O 0 1 N N N -19.798 -27.126 -9.976 -2.412 -0.350 -1.386 O7 RP6 9 RP6 CAJ CAJ C 0 1 N N N -17.982 -21.127 -11.425 3.964 0.794 1.224 CAJ RP6 10 RP6 C9 C9 C 0 1 N N N -22.063 -28.207 -9.192 -4.450 1.102 0.037 C9 RP6 11 RP6 CAL CAL C 0 1 N N N -18.886 -21.163 -10.444 3.441 0.488 -0.155 CAL RP6 12 RP6 N5 N5 N 0 1 N N N -17.647 -25.308 -7.874 -0.617 -2.427 0.453 N5 RP6 13 RP6 O6 O6 O 0 1 N N N -20.655 -24.502 -9.897 -0.212 1.163 -0.310 O6 RP6 14 RP6 C10 C10 C 0 1 N N N -16.522 -25.962 -8.294 -0.489 -3.622 -0.155 C10 RP6 15 RP6 C1 C1 C 0 1 N N N -21.592 -22.489 -10.848 1.728 2.586 -0.661 C1 RP6 16 RP6 C3 C3 C 0 1 N N N -19.248 -22.512 -9.936 1.952 0.260 -0.089 C3 RP6 17 RP6 C2 C2 C 0 1 N N N -20.405 -23.119 -10.264 1.138 1.275 -0.338 C2 RP6 18 RP6 C8 C8 C 0 1 N N R -21.727 -26.788 -8.834 -2.961 1.215 0.371 C8 RP6 19 RP6 C4 C4 C 0 1 N N S -18.285 -23.170 -8.969 1.443 -1.113 0.258 C4 RP6 20 RP6 C7 C7 C 0 1 N N R -20.500 -26.384 -9.145 -2.256 -0.094 0.011 C7 RP6 21 RP6 C5 C5 C 0 1 N N R -18.517 -24.718 -8.882 -0.029 -1.230 -0.153 C5 RP6 22 RP6 C6 C6 C 0 1 N N R -20.023 -25.042 -8.733 -0.768 0.020 0.346 C6 RP6 23 RP6 HAA HAA H 0 1 N N N -18.108 -19.075 -11.673 5.314 0.299 2.717 HAA RP6 24 RP6 HAAA HAAA H 0 0 N N N -16.915 -19.989 -12.787 5.364 -0.733 1.158 HAAA RP6 25 RP6 H111 H111 H 0 0 N N N -14.401 -26.151 -8.228 -0.890 -5.719 -0.162 H111 RP6 26 RP6 H112 H112 H 0 0 N N N -15.021 -24.484 -7.977 -0.660 -5.012 1.455 H112 RP6 27 RP6 H113 H113 H 0 0 N N N -15.171 -25.705 -6.667 -2.172 -4.720 0.563 H113 RP6 28 RP6 HO9 HO9 H 0 1 N N N -21.689 -29.882 -8.254 -6.034 2.363 0.071 HO9 RP6 29 RP6 HO1B HO1B H 0 0 N N N -22.262 -21.493 -12.402 2.444 3.753 -2.097 HO1B RP6 30 RP6 HO8 HO8 H 0 1 N N N -21.978 -25.458 -7.551 -3.174 0.783 2.338 HO8 RP6 31 RP6 HO4 HO4 H 0 1 N N N -16.329 -23.225 -9.095 3.155 -2.080 -0.226 HO4 RP6 32 RP6 HO7 HO7 H 0 1 N N N -18.946 -26.729 -10.114 -2.043 0.339 -1.956 HO7 RP6 33 RP6 HAJ HAJ H 0 1 N N N -17.518 -22.045 -11.754 3.536 1.604 1.796 HAJ RP6 34 RP6 H91 H91 H 0 1 N N N -21.613 -28.499 -10.152 -4.908 0.344 0.672 H91 RP6 35 RP6 H92 H92 H 0 1 N N N -23.149 -28.354 -9.281 -4.567 0.819 -1.009 H92 RP6 36 RP6 HAL HAL H 0 1 N N N -18.473 -20.595 -9.598 3.650 1.327 -0.819 HAL RP6 37 RP6 H15 H15 H 0 1 N N N -19.807 -20.701 -10.830 3.929 -0.409 -0.538 H15 RP6 38 RP6 HN5 HN5 H 0 1 N N N -17.866 -25.237 -6.901 -1.099 -2.358 1.293 HN5 RP6 39 RP6 H8 H8 H 0 1 N N N -22.307 -26.199 -9.560 -2.522 2.033 -0.199 H8 RP6 40 RP6 H4 H4 H 0 1 N N N -18.372 -22.827 -7.928 1.534 -1.273 1.332 H4 RP6 41 RP6 H7 H7 H 0 1 N N N -19.970 -26.674 -8.226 -2.696 -0.912 0.582 H7 RP6 42 RP6 H5 H5 H 0 1 N N N -18.223 -25.199 -9.827 -0.104 -1.293 -1.238 H5 RP6 43 RP6 H6 H6 H 0 1 N N N -20.208 -24.761 -7.686 -0.640 0.117 1.424 H6 RP6 44 # # 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 RP6 CAA CAJ DOUB N N 1 RP6 C11 C10 SING N N 2 RP6 O10 C10 DOUB N N 3 RP6 O1A C1 DOUB N N 4 RP6 O9 C9 SING N N 5 RP6 O1B C1 SING N N 6 RP6 O8 C8 SING N N 7 RP6 O4 C4 SING N N 8 RP6 O7 C7 SING N N 9 RP6 CAJ CAL SING N N 10 RP6 C9 C8 SING N N 11 RP6 CAL C3 SING N N 12 RP6 N5 C10 SING N N 13 RP6 N5 C5 SING N N 14 RP6 O6 C2 SING N N 15 RP6 O6 C6 SING N N 16 RP6 C1 C2 SING N N 17 RP6 C3 C2 DOUB N N 18 RP6 C3 C4 SING N N 19 RP6 C8 C7 SING N N 20 RP6 C4 C5 SING N N 21 RP6 C7 C6 SING N N 22 RP6 C5 C6 SING N N 23 RP6 CAA HAA SING N N 24 RP6 CAA HAAA SING N N 25 RP6 C11 H111 SING N N 26 RP6 C11 H112 SING N N 27 RP6 C11 H113 SING N N 28 RP6 O9 HO9 SING N N 29 RP6 O1B HO1B SING N N 30 RP6 O8 HO8 SING N N 31 RP6 O4 HO4 SING N N 32 RP6 O7 HO7 SING N N 33 RP6 CAJ HAJ SING N N 34 RP6 C9 H91 SING N N 35 RP6 C9 H92 SING N N 36 RP6 CAL HAL SING N N 37 RP6 CAL H15 SING N N 38 RP6 N5 HN5 SING N N 39 RP6 C8 H8 SING N N 40 RP6 C4 H4 SING N N 41 RP6 C7 H7 SING N N 42 RP6 C5 H5 SING N N 43 RP6 C6 H6 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 RP6 SMILES ACDLabs 12.01 "O=C(O)C=1OC(C(O)C(O)CO)C(NC(=O)C)C(O)C=1C/C=C" RP6 SMILES_CANONICAL CACTVS 3.370 "CC(=O)N[C@@H]1[C@@H](O)C(=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)CC=C" RP6 SMILES CACTVS 3.370 "CC(=O)N[CH]1[CH](O)C(=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O)CC=C" RP6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)N[C@@H]1[C@H](C(=C(O[C@H]1C([C@@H](CO)O)O)C(=O)O)CC=C)O" RP6 SMILES "OpenEye OEToolkits" 1.7.0 "CC(=O)NC1C(C(=C(OC1C(C(CO)O)O)C(=O)O)CC=C)O" RP6 InChI InChI 1.03 "InChI=1S/C14H21NO8/c1-3-4-7-10(19)9(15-6(2)17)13(11(20)8(18)5-16)23-12(7)14(21)22/h3,8-11,13,16,18-20H,1,4-5H2,2H3,(H,15,17)(H,21,22)/t8-,9-,10+,11-,13-/m1/s1" RP6 InChIKey InChI 1.03 OXBQHTTZDDRTNB-BZNQNGANSA-N # # 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 RP6 "SYSTEMATIC NAME" ACDLabs 12.01 "5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-prop-2-en-1-yl-D-glycero-D-galacto-non-2-enonic acid" RP6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R,3R,4S)-3-acetamido-4-hydroxy-5-prop-2-enyl-2-[(2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid" # # 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 RP6 "CARBOHYDRATE ISOMER" D PDB ? RP6 "CARBOHYDRATE RING" dihydropyran PDB ? RP6 "CARBOHYDRATE PRIMARY CARBONYL GROUP" ketose 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 RP6 "Create component" 2010-10-27 RCSB RP6 "Modify descriptor" 2011-06-04 RCSB RP6 "Other modification" 2020-04-12 RCSB RP6 "Other modification" 2020-07-03 RCSB RP6 "Modify name" 2020-07-17 RCSB RP6 "Modify synonyms" 2020-07-17 RCSB RP6 "Modify component atom id" 2020-07-17 RCSB ##