data_CR6 # _chem_comp.id CR6 _chem_comp.name 1-DEOXY-1-ACETYLAMINO-BETA-D-GLUCO-2-HEPTULOPYRANOSONAMIDE _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H16 N2 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-09-15 _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 264.233 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CR6 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1FU8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 CR6 N1 N1 N 0 1 N N N 33.328 25.147 28.421 -1.309 2.516 0.246 N1 CR6 1 CR6 C2 C2 C 0 1 N N R 34.167 22.894 26.215 1.268 -0.191 0.504 C2 CR6 2 CR6 O2 O2 O 0 1 N N N 34.582 24.154 25.704 2.180 0.576 1.290 O2 CR6 3 CR6 C4 C4 C 0 1 N N S 32.502 21.063 25.899 0.598 -0.813 -1.812 C4 CR6 4 CR6 C5 C5 C 0 1 N N R 32.344 20.997 27.485 -0.764 -0.201 -1.481 C5 CR6 5 CR6 C6 C6 C 0 1 N N N 32.139 19.592 27.957 -1.841 -0.867 -2.341 C6 CR6 6 CR6 C1 C1 C 0 1 N N S 33.988 22.845 27.767 -0.145 0.372 0.659 C1 CR6 7 CR6 C3 C3 C 0 1 N N S 32.892 22.533 25.429 1.675 -0.118 -0.972 C3 CR6 8 CR6 O3 O3 O 0 1 N N N 33.144 22.642 24.021 2.929 -0.776 -1.160 O3 CR6 9 CR6 O4 O4 O 0 1 N N N 31.314 20.682 25.316 0.880 -0.628 -3.201 O4 CR6 10 CR6 O5 O5 O 0 1 N N N 33.540 21.478 28.153 -1.064 -0.407 -0.102 O5 CR6 11 CR6 N2 N2 N 0 1 N N N 35.247 23.151 28.391 -0.531 0.336 2.072 N2 CR6 12 CR6 O6 O6 O 0 1 N N N 33.228 18.813 27.502 -3.114 -0.293 -2.038 O6 CR6 13 CR6 C7 C7 C 0 1 N N N 35.635 23.477 29.619 -0.496 -0.827 2.751 C7 CR6 14 CR6 O7 O7 O 0 1 N N N 34.869 23.566 30.569 -0.240 -1.860 2.170 O7 CR6 15 CR6 C8 C8 C 0 1 N N N 37.126 23.680 29.773 -0.774 -0.844 4.232 C8 CR6 16 CR6 C9 C9 C 0 1 N N N 32.886 23.898 28.193 -0.172 1.797 0.169 C9 CR6 17 CR6 O9 O9 O 0 1 N N N 31.765 23.519 28.537 0.830 2.297 -0.294 O9 CR6 18 CR6 H1N1 H1N1 H 0 0 N N N 34.255 25.460 28.136 -1.308 3.454 -0.000 H1N1 CR6 19 CR6 H2N1 H2N1 H 0 0 N N N 32.617 25.825 28.695 -2.129 2.095 0.549 H2N1 CR6 20 CR6 H2 H21 H 0 1 N N N 34.966 22.131 26.063 1.285 -1.229 0.835 H2 CR6 21 CR6 HO2 H1O2 H 0 1 N Y N 34.690 24.183 24.760 3.057 0.191 1.157 HO2 CR6 22 CR6 H4 H41 H 0 1 N N N 33.319 20.372 25.584 0.586 -1.878 -1.581 H4 CR6 23 CR6 H5 H51 H 0 1 N N N 31.461 21.632 27.730 -0.743 0.867 -1.692 H5 CR6 24 CR6 H61 H61 H 0 1 N N N 31.992 19.525 29.060 -1.613 -0.710 -3.395 H61 CR6 25 CR6 H62 H62 H 0 1 N N N 31.152 19.173 27.649 -1.865 -1.936 -2.129 H62 CR6 26 CR6 H3 H31 H 0 1 N N N 32.038 23.223 25.627 1.760 0.925 -1.276 H3 CR6 27 CR6 HO3 H1O3 H 0 1 N Y N 32.357 22.419 23.536 3.138 -0.715 -2.102 HO3 CR6 28 CR6 HO4 H1O4 H 0 1 N Y N 31.408 20.721 24.371 0.176 -1.075 -3.691 HO4 CR6 29 CR6 H1N2 H1N2 H 0 0 N N N 36.085 23.131 27.809 -0.812 1.150 2.519 H1N2 CR6 30 CR6 HO6 H1O6 H 0 1 N Y N 33.097 17.920 27.801 -3.763 -0.739 -2.600 HO6 CR6 31 CR6 H81 H81 H 0 1 N N N 37.451 23.953 30.803 -0.701 -1.866 4.603 H81 CR6 32 CR6 H82 H82 H 0 1 N N N 37.679 22.779 29.417 -0.046 -0.217 4.746 H82 CR6 33 CR6 H83 H83 H 0 1 N N N 37.493 24.433 29.037 -1.778 -0.461 4.417 H83 CR6 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 CR6 N1 C9 SING N N 1 CR6 N1 H1N1 SING N N 2 CR6 N1 H2N1 SING N N 3 CR6 C2 O2 SING N N 4 CR6 C2 C1 SING N N 5 CR6 C2 C3 SING N N 6 CR6 C2 H2 SING N N 7 CR6 O2 HO2 SING N N 8 CR6 C4 C5 SING N N 9 CR6 C4 C3 SING N N 10 CR6 C4 O4 SING N N 11 CR6 C4 H4 SING N N 12 CR6 C5 C6 SING N N 13 CR6 C5 O5 SING N N 14 CR6 C5 H5 SING N N 15 CR6 C6 O6 SING N N 16 CR6 C6 H61 SING N N 17 CR6 C6 H62 SING N N 18 CR6 C1 O5 SING N N 19 CR6 C1 N2 SING N N 20 CR6 C1 C9 SING N N 21 CR6 C3 O3 SING N N 22 CR6 C3 H3 SING N N 23 CR6 O3 HO3 SING N N 24 CR6 O4 HO4 SING N N 25 CR6 N2 C7 SING N N 26 CR6 N2 H1N2 SING N N 27 CR6 O6 HO6 SING N N 28 CR6 C7 O7 DOUB N N 29 CR6 C7 C8 SING N N 30 CR6 C8 H81 SING N N 31 CR6 C8 H82 SING N N 32 CR6 C8 H83 SING N N 33 CR6 C9 O9 DOUB 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 CR6 SMILES ACDLabs 10.04 "O=C(NC1(OC(CO)C(O)C(O)C1O)C(=O)N)C" CR6 SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(N)=O" CR6 SMILES CACTVS 3.341 "CC(=O)N[C]1(O[CH](CO)[CH](O)[CH](O)[CH]1O)C(N)=O" CR6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)N" CR6 SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC1(C(C(C(C(O1)CO)O)O)O)C(=O)N" CR6 InChI InChI 1.03 "InChI=1S/C9H16N2O7/c1-3(13)11-9(8(10)17)7(16)6(15)5(14)4(2-12)18-9/h4-7,12,14-16H,2H2,1H3,(H2,10,17)(H,11,13)/t4-,5-,6+,7-,9+/m1/s1" CR6 InChIKey InChI 1.03 BUPVODXECQDZQR-YCOWOFQRSA-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 CR6 "SYSTEMATIC NAME" ACDLabs 10.04 ;(2S,3R,4S,5S,6R)-2-(acetylamino)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-carboxamide (non-preferred name) ; CR6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4S,5S,6R)-2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide" # # 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 CR6 "CARBOHYDRATE ISOMER" D PDB ? CR6 "CARBOHYDRATE RING" pyranose PDB ? CR6 "CARBOHYDRATE ANOMER" beta PDB ? CR6 "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 CR6 "Create component" 2000-09-15 RCSB CR6 "Modify descriptor" 2011-06-04 RCSB CR6 "Other modification" 2020-07-03 RCSB CR6 "Modify linking type" 2020-07-17 RCSB CR6 "Modify atom id" 2020-07-17 RCSB CR6 "Modify component atom id" 2020-07-17 RCSB CR6 "Modify leaving atom flag" 2020-07-17 RCSB ##