data_CRA # _chem_comp.id CRA _chem_comp.name 1-DEOXY-1-METHOXYCARBAMIDO-BETA-D-GLUCO-2-HEPTULOPYRANOSONAMIDE _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H16 N2 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 280.232 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CRA _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 1B4D _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 CRA N1 N1 N 0 1 N N N 33.363 25.241 28.104 -1.122 2.678 -0.354 N1 CRA 1 CRA C2 C2 C 0 1 N N R 33.956 23.137 25.882 1.314 -0.120 0.162 C2 CRA 2 CRA O2 O2 O 0 1 N N N 34.131 24.468 25.523 2.326 0.699 0.751 O2 CRA 3 CRA C4 C4 C 0 1 N N S 32.371 21.155 25.664 0.435 -1.052 -1.973 C4 CRA 4 CRA C5 C5 C 0 1 N N R 32.294 21.051 27.224 -0.862 -0.307 -1.654 C5 CRA 5 CRA C6 C6 C 0 1 N N N 32.109 19.611 27.602 -2.037 -1.026 -2.320 C6 CRA 6 CRA C1 C1 C 0 1 N N S 33.952 22.909 27.464 -0.049 0.554 0.320 C1 CRA 7 CRA C3 C3 C 0 1 N N S 32.668 22.648 25.264 1.610 -0.307 -1.329 C3 CRA 8 CRA O3 O3 O 0 1 N N N 32.783 22.761 23.865 2.808 -1.068 -1.492 O3 CRA 9 CRA O4 O4 O 0 1 N N N 31.155 20.751 25.082 0.619 -1.107 -3.389 O4 CRA 10 CRA O5 O5 O 0 1 N N N 33.527 21.550 27.812 -1.065 -0.273 -0.242 O5 CRA 11 CRA N2 N2 N 0 1 N N N 35.325 22.971 27.911 -0.327 0.766 1.742 N2 CRA 12 CRA O6 O6 O 0 1 N N N 33.217 18.872 27.125 -3.249 -0.328 -2.029 O6 CRA 13 CRA C7 C7 C 0 1 N N N 35.764 23.314 29.118 -0.303 -0.276 2.596 C7 CRA 14 CRA O7 O7 O 0 1 N N N 35.015 23.581 30.065 -0.152 -1.405 2.173 O7 CRA 15 CRA C8 C8 C 0 1 N N N 37.699 23.618 30.555 -0.421 -1.190 4.838 C8 CRA 16 CRA O8 O8 O 0 1 N N N 37.162 23.315 29.251 -0.447 -0.066 3.918 O8 CRA 17 CRA C9 C9 C 0 1 N N N 33.063 23.952 28.237 -0.035 1.882 -0.391 C9 CRA 18 CRA O9 O9 O 0 1 N N N 31.993 23.572 28.732 0.954 2.235 -0.996 O9 CRA 19 CRA H1N1 H1N1 H 0 0 N N N 34.244 25.553 27.696 -1.938 2.366 0.067 H1N1 CRA 20 CRA H2N1 H2N1 H 0 0 N N N 32.786 25.917 28.605 -1.088 3.564 -0.749 H2N1 CRA 21 CRA H2 H21 H 0 1 N N N 34.824 22.552 25.498 1.300 -1.092 0.655 H2 CRA 22 CRA HO2 H1O2 H 0 1 N Y N 34.133 24.603 24.582 3.167 0.240 0.623 HO2 CRA 23 CRA H4 H41 H 0 1 N N N 33.184 20.487 25.294 0.382 -2.065 -1.572 H4 CRA 24 CRA H5 H51 H 0 1 N N N 31.438 21.659 27.600 -0.798 0.711 -2.035 H5 CRA 25 CRA H61 H61 H 0 1 N N N 31.944 19.474 28.696 -1.882 -1.053 -3.398 H61 CRA 26 CRA H62 H62 H 0 1 N N N 31.135 19.198 27.247 -2.103 -2.045 -1.937 H62 CRA 27 CRA H3 H31 H 0 1 N N N 31.819 23.267 25.639 1.728 0.667 -1.803 H3 CRA 28 CRA HO3 H1O3 H 0 1 N Y N 31.972 22.453 23.476 2.947 -1.170 -2.444 HO3 CRA 29 CRA HO4 H1O4 H 0 1 N Y N 31.201 20.814 24.135 -0.143 -1.578 -3.752 HO4 CRA 30 CRA H1N2 H1N2 H 0 0 N N N 36.095 22.739 27.284 -0.527 1.657 2.070 H1N2 CRA 31 CRA HO6 H1O6 H 0 1 N Y N 33.099 17.960 27.364 -3.962 -0.813 -2.466 HO6 CRA 32 CRA H81 H81 H 0 1 N N N 38.809 23.618 30.660 -0.552 -0.827 5.858 H81 CRA 33 CRA H82 H82 H 0 1 N N N 37.292 24.595 30.905 -1.228 -1.879 4.592 H82 CRA 34 CRA H83 H83 H 0 1 N N N 37.255 22.926 31.308 0.534 -1.705 4.756 H83 CRA 35 # # 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 CRA N1 C9 SING N N 1 CRA N1 H1N1 SING N N 2 CRA N1 H2N1 SING N N 3 CRA C2 O2 SING N N 4 CRA C2 C1 SING N N 5 CRA C2 C3 SING N N 6 CRA C2 H2 SING N N 7 CRA O2 HO2 SING N N 8 CRA C4 C5 SING N N 9 CRA C4 C3 SING N N 10 CRA C4 O4 SING N N 11 CRA C4 H4 SING N N 12 CRA C5 C6 SING N N 13 CRA C5 O5 SING N N 14 CRA C5 H5 SING N N 15 CRA C6 O6 SING N N 16 CRA C6 H61 SING N N 17 CRA C6 H62 SING N N 18 CRA C1 O5 SING N N 19 CRA C1 N2 SING N N 20 CRA C1 C9 SING N N 21 CRA C3 O3 SING N N 22 CRA C3 H3 SING N N 23 CRA O3 HO3 SING N N 24 CRA O4 HO4 SING N N 25 CRA N2 C7 SING N N 26 CRA N2 H1N2 SING N N 27 CRA O6 HO6 SING N N 28 CRA C7 O7 DOUB N N 29 CRA C7 O8 SING N N 30 CRA C8 O8 SING N N 31 CRA C8 H81 SING N N 32 CRA C8 H82 SING N N 33 CRA C8 H83 SING N N 34 CRA C9 O9 DOUB N N 35 # # 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 CRA SMILES ACDLabs 10.04 "O=C(OC)NC1(OC(CO)C(O)C(O)C1O)C(=O)N" CRA SMILES_CANONICAL CACTVS 3.341 "COC(=O)N[C@@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(N)=O" CRA SMILES CACTVS 3.341 "COC(=O)N[C]1(O[CH](CO)[CH](O)[CH](O)[CH]1O)C(N)=O" CRA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COC(=O)N[C@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)N" CRA SMILES "OpenEye OEToolkits" 1.5.0 "COC(=O)NC1(C(C(C(C(O1)CO)O)O)O)C(=O)N" CRA InChI InChI 1.03 "InChI=1S/C9H16N2O8/c1-18-8(17)11-9(7(10)16)6(15)5(14)4(13)3(2-12)19-9/h3-6,12-15H,2H2,1H3,(H2,10,16)(H,11,17)/t3-,4-,5+,6-,9+/m1/s1" CRA InChIKey InChI 1.03 ZQTAMPRAONLFQI-FMTWGGRWSA-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 CRA "SYSTEMATIC NAME" ACDLabs 10.04 ;methyl [(2S,3R,4S,5S,6R)-2-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]carbamate (non-preferred name) ; CRA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl N-[(2S,3R,4S,5S,6R)-2-aminocarbonyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate" # # 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 CRA "CARBOHYDRATE ISOMER" D PDB ? CRA "CARBOHYDRATE RING" pyranose PDB ? CRA "CARBOHYDRATE ANOMER" beta PDB ? CRA "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 CRA "Create component" 1999-07-08 RCSB CRA "Modify descriptor" 2011-06-04 RCSB CRA "Other modification" 2020-07-03 RCSB CRA "Modify linking type" 2020-07-17 RCSB CRA "Modify atom id" 2020-07-17 RCSB CRA "Modify component atom id" 2020-07-17 RCSB CRA "Modify leaving atom flag" 2020-07-17 RCSB ##