data_CGF # _chem_comp.id CGF _chem_comp.name "C-(1-AZIDO-ALPHA-D-GLUCOPYRANOSYL) FORMAMIDE" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H14 N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-04-25 _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 250.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CGF _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 1P4G _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 CGF O5 O5 O 0 1 N N N 33.623 21.306 27.844 0.108 -0.874 -0.771 O5 CGF 1 CGF C1 C1 C 0 1 N N S 33.919 22.737 27.506 0.686 0.351 -0.325 C1 CGF 2 CGF C7 C7 C 0 1 N N R 32.868 23.712 28.190 0.898 0.293 1.189 C7 CGF 3 CGF N7 N7 N 0 1 N N N 32.630 23.574 29.466 1.620 1.494 1.629 N7 CGF 4 CGF O7 O7 O 0 1 N N N 32.298 24.555 27.574 1.660 -0.870 1.519 O7 CGF 5 CGF N1 N1 N 0 1 N N N 35.198 23.137 28.086 1.976 0.551 -0.990 N1 CGF 6 CGF N2 N2 N 1 1 N N N 35.425 23.041 29.257 2.799 -0.203 -0.859 N2 CGF 7 CGF N3 N3 N -1 1 N N N 35.623 22.908 30.417 3.621 -0.958 -0.728 N3 CGF 8 CGF C2 C2 C 0 1 N N R 34.095 22.962 25.957 -0.246 1.517 -0.664 C2 CGF 9 CGF O2 O2 O 0 1 N N N 34.374 24.322 25.641 0.349 2.745 -0.241 O2 CGF 10 CGF C3 C3 C 0 1 N N S 32.777 22.469 25.225 -1.581 1.316 0.062 C3 CGF 11 CGF O3 O3 O 0 1 N N N 32.915 22.652 23.788 -2.514 2.313 -0.360 O3 CGF 12 CGF C4 C4 C 0 1 N N S 32.525 20.957 25.624 -2.124 -0.075 -0.285 C4 CGF 13 CGF O4 O4 O 0 1 N N N 31.336 20.543 24.948 -3.291 -0.343 0.495 O4 CGF 14 CGF C5 C5 C 0 1 N N R 32.378 20.839 27.243 -1.050 -1.120 0.025 C5 CGF 15 CGF C6 C6 C 0 1 N N N 32.151 19.373 27.690 -1.595 -2.515 -0.287 C6 CGF 16 CGF O6 O6 O 0 1 N N N 33.206 18.586 27.133 -0.642 -3.500 0.117 O6 CGF 17 CGF H7 H7 H 0 1 N N N 32.862 24.102 27.145 -0.070 0.247 1.690 H7 CGF 18 CGF HN71 HN71 H 0 0 N N N 31.955 24.200 29.905 1.737 1.413 2.628 HN71 CGF 19 CGF HN72 HN72 H 0 0 N N N 33.512 23.627 29.975 2.543 1.442 1.224 HN72 CGF 20 CGF HO7 HO7 H 0 1 N N N 31.669 25.138 27.983 2.548 -0.733 1.159 HO7 CGF 21 CGF H2 H2 H 0 1 N N N 34.973 22.372 25.604 -0.417 1.546 -1.740 H2 CGF 22 CGF HO2 HO2 H 0 1 N N N 34.480 24.457 24.706 -0.274 3.450 -0.467 HO2 CGF 23 CGF H3 H3 H 0 1 N N N 31.891 23.067 25.541 -1.427 1.391 1.138 H3 CGF 24 CGF HO3 HO3 H 0 1 N N N 32.125 22.356 23.349 -3.340 2.141 0.113 HO3 CGF 25 CGF H4 H4 H 0 1 N N N 33.373 20.298 25.325 -2.376 -0.114 -1.345 H4 CGF 26 CGF HO4 HO4 H 0 1 N N N 31.421 20.611 24.004 -3.593 -1.228 0.250 HO4 CGF 27 CGF H5 H5 H 0 1 N N N 31.501 21.448 27.565 -0.783 -1.063 1.081 H5 CGF 28 CGF H61 H61 H 0 1 N N N 31.137 18.990 27.426 -2.528 -2.670 0.254 H61 CGF 29 CGF H62 H62 H 0 1 N N N 32.064 19.264 28.796 -1.777 -2.603 -1.358 H62 CGF 30 CGF HO6 HO6 H 0 1 N N N 33.066 17.687 27.407 -1.023 -4.363 -0.097 HO6 CGF 31 # # 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 CGF O5 C1 SING N N 1 CGF O5 C5 SING N N 2 CGF C1 C7 SING N N 3 CGF C1 N1 SING N N 4 CGF C1 C2 SING N N 5 CGF C7 N7 SING N N 6 CGF C7 O7 SING N N 7 CGF C7 H7 SING N N 8 CGF N7 HN71 SING N N 9 CGF N7 HN72 SING N N 10 CGF O7 HO7 SING N N 11 CGF N1 N2 DOUB N N 12 CGF N2 N3 DOUB N N 13 CGF C2 O2 SING N N 14 CGF C2 C3 SING N N 15 CGF C2 H2 SING N N 16 CGF O2 HO2 SING N N 17 CGF C3 O3 SING N N 18 CGF C3 C4 SING N N 19 CGF C3 H3 SING N N 20 CGF O3 HO3 SING N N 21 CGF C4 O4 SING N N 22 CGF C4 C5 SING N N 23 CGF C4 H4 SING N N 24 CGF O4 HO4 SING N N 25 CGF C5 C6 SING N N 26 CGF C5 H5 SING N N 27 CGF C6 O6 SING N N 28 CGF C6 H61 SING N N 29 CGF C6 H62 SING N N 30 CGF O6 HO6 SING N N 31 # # 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 CGF SMILES ACDLabs 10.04 "[N-]=[N+]=N/C1(OC(C(O)C(O)C1O)CO)C(O)N" CGF SMILES_CANONICAL CACTVS 3.341 "N[C@H](O)[C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=[N+]=[N-]" CGF SMILES CACTVS 3.341 "N[CH](O)[C]1(O[CH](CO)[CH](O)[CH](O)[CH]1O)N=[N+]=[N-]" CGF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@H]([C@](O1)(C(N)O)N=[N+]=[N-])O)O)O)O" CGF SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)(C(N)O)N=[N+]=[N-])O)O)O)O" CGF InChI InChI 1.03 "InChI=1S/C7H14N4O6/c8-6(16)7(10-11-9)5(15)4(14)3(13)2(1-12)17-7/h2-6,12-16H,1,8H2/t2-,3-,4+,5-,6?,7+/m1/s1" CGF InChIKey InChI 1.03 LAKOUYZWWLMCSL-JBFGQTLDSA-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 CGF "SYSTEMATIC NAME" ACDLabs 10.04 ;(2S,3R,4S,5S,6R)-2-[(R)-amino(hydroxy)methyl]-2-azido-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol (non-preferred name) ; CGF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4S,5S,6R)-2-(amino-hydroxy-methyl)-2-azido-6-(hydroxymethyl)oxane-3,4,5-triol" # # 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 CGF "CARBOHYDRATE ISOMER" D PDB ? CGF "CARBOHYDRATE RING" pyranose PDB ? CGF "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 CGF "Create component" 2003-04-25 RCSB CGF "Modify descriptor" 2011-06-04 RCSB CGF "Other modification" 2020-07-03 RCSB CGF "Modify linking type" 2020-07-17 RCSB ##