data_3FM # _chem_comp.id 3FM _chem_comp.name 3-O-carbamoyl-alpha-D-mannopyranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H13 N O7" _chem_comp.mon_nstd_parent_comp_id MAN _chem_comp.pdbx_synonyms "3-O-FORMAMIDO-ALPHA-D-MANNOPYRANOSIDE; 3-O-carbamoyl-alpha-D-mannose; 3-O-carbamoyl-D-mannose; 3-O-carbamoyl-mannose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-16 _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 223.181 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3FM _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 1AO4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 3FM 3-O-FORMAMIDO-ALPHA-D-MANNOPYRANOSIDE PDB ? 2 3FM 3-O-carbamoyl-alpha-D-mannose PDB ? 3 3FM 3-O-carbamoyl-D-mannose PDB ? 4 3FM 3-O-carbamoyl-mannose 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 3FM O5 O5 O 0 1 N N N 16.724 -8.548 25.493 -0.912 -0.441 -1.962 O5 3FM 1 3FM C1 C1 C 0 1 N N S 16.556 -9.936 25.670 -1.788 0.097 -0.973 C1 3FM 2 3FM O1 O1 O 0 1 N Y N 16.998 -10.642 24.561 -1.741 1.524 -1.026 O1 3FM 3 3FM C2 C2 C 0 1 N N S 15.074 -10.348 25.773 -1.354 -0.374 0.416 C2 3FM 4 3FM O2 O2 O 0 1 N N N 14.354 -9.734 26.822 -1.370 -1.802 0.464 O2 3FM 5 3FM C3 C3 C 0 1 N N S 14.458 -9.861 24.434 0.064 0.132 0.695 C3 3FM 6 3FM O3 O3 O 0 1 N N N 13.441 -10.416 24.035 0.548 -0.434 1.941 O3 3FM 7 3FM CA CA C 0 1 N N N 13.438 -11.674 24.047 0.339 0.214 3.102 CA 3FM 8 3FM OCA OCA O 0 1 N N N 12.456 -12.161 24.559 -0.254 1.275 3.107 OCA 3FM 9 3FM NCA NCA N 0 1 N N N 14.488 -12.422 23.569 0.787 -0.311 4.259 NCA 3FM 10 3FM C4 C4 C 0 1 N N R 14.599 -8.356 24.266 0.979 -0.301 -0.455 C4 3FM 11 3FM O4 O4 O 0 1 N N N 14.072 -8.004 22.989 2.272 0.286 -0.295 O4 3FM 12 3FM C5 C5 C 0 1 N N R 16.109 -8.030 24.326 0.367 0.162 -1.780 C5 3FM 13 3FM C6 C6 C 0 1 N N N 16.429 -6.564 24.293 1.288 -0.241 -2.933 C6 3FM 14 3FM O6 O6 O 0 1 N N N 15.705 -5.995 23.205 0.724 0.199 -4.170 O6 3FM 15 3FM H1 H1 H 0 1 N N N 17.196 -10.235 26.471 -2.806 -0.239 -1.169 H1 3FM 16 3FM HO1 HO1 H 0 1 N Y N 16.884 -11.577 24.680 -2.021 1.780 -1.916 HO1 3FM 17 3FM H2 H2 H 0 1 N N N 14.945 -11.443 25.920 -2.038 0.023 1.166 H2 3FM 18 3FM HO2 HO2 H 0 1 N Y N 14.722 -10.016 27.660 -2.279 -2.078 0.284 HO2 3FM 19 3FM H3 H3 H 0 1 N N N 15.050 -10.201 23.607 0.057 1.220 0.766 H3 3FM 20 3FM HNC1 HNC1 H 0 0 N N N 14.958 -13.168 24.029 0.637 0.156 5.095 HNC1 3FM 21 3FM HNC2 HNC2 H 0 0 N N N 15.287 -11.970 23.159 1.258 -1.159 4.255 HNC2 3FM 22 3FM H4 H4 H 0 1 N N N 14.076 -7.868 25.092 1.069 -1.387 -0.456 H4 3FM 23 3FM HO4 HO4 H 0 1 N Y N 14.156 -8.742 22.372 2.808 -0.010 -1.043 HO4 3FM 24 3FM H5 H5 H 0 1 N N N 16.616 -8.416 23.428 0.257 1.246 -1.766 H5 3FM 25 3FM H61 H61 H 0 1 N N N 17.511 -6.601 24.143 2.266 0.219 -2.795 H61 3FM 26 3FM H62 H62 H 0 1 N N N 16.166 -6.114 25.251 1.396 -1.325 -2.949 H62 3FM 27 3FM HO6 H6 H 0 1 N Y N 14.998 -6.635 23.001 1.334 -0.074 -4.868 HO6 3FM 28 # # 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 3FM O5 C1 SING N N 1 3FM O5 C5 SING N N 2 3FM C1 O1 SING N N 3 3FM C1 C2 SING N N 4 3FM C1 H1 SING N N 5 3FM O1 HO1 SING N N 6 3FM C2 O2 SING N N 7 3FM C2 C3 SING N N 8 3FM C2 H2 SING N N 9 3FM O2 HO2 SING N N 10 3FM C3 O3 SING N N 11 3FM C3 C4 SING N N 12 3FM C3 H3 SING N N 13 3FM O3 CA SING N N 14 3FM CA OCA DOUB N N 15 3FM CA NCA SING N N 16 3FM NCA HNC1 SING N N 17 3FM NCA HNC2 SING N N 18 3FM C4 O4 SING N N 19 3FM C4 C5 SING N N 20 3FM C4 H4 SING N N 21 3FM O4 HO4 SING N N 22 3FM C5 C6 SING N N 23 3FM C5 H5 SING N N 24 3FM C6 O6 SING N N 25 3FM C6 H61 SING N N 26 3FM C6 H62 SING N N 27 3FM O6 HO6 SING N N 28 # # 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 3FM SMILES ACDLabs 10.04 "O=C(OC1C(O)C(OC(O)C1O)CO)N" 3FM SMILES_CANONICAL CACTVS 3.341 "NC(=O)O[C@@H]1[C@H](O)[C@@H](O)O[C@H](CO)[C@H]1O" 3FM SMILES CACTVS 3.341 "NC(=O)O[CH]1[CH](O)[CH](O)O[CH](CO)[CH]1O" 3FM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)OC(=O)N)O)O" 3FM SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)O)O)OC(=O)N)O)O" 3FM InChI InChI 1.03 "InChI=1S/C7H13NO7/c8-7(13)15-5-3(10)2(1-9)14-6(12)4(5)11/h2-6,9-12H,1H2,(H2,8,13)/t2-,3-,4+,5+,6+/m1/s1" 3FM InChIKey InChI 1.03 VHSXUACPEQOKHS-PQMKYFCFSA-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 3FM "SYSTEMATIC NAME" ACDLabs 10.04 3-O-carbamoyl-alpha-D-mannopyranose 3FM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate" # _pdbx_chem_comp_related.comp_id 3FM _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 3FM C1 MAN C1 "Carbohydrate core" 2 3FM C2 MAN C2 "Carbohydrate core" 3 3FM C3 MAN C3 "Carbohydrate core" 4 3FM C4 MAN C4 "Carbohydrate core" 5 3FM C5 MAN C5 "Carbohydrate core" 6 3FM C6 MAN C6 "Carbohydrate core" 7 3FM O1 MAN O1 "Carbohydrate core" 8 3FM O2 MAN O2 "Carbohydrate core" 9 3FM O3 MAN O3 "Carbohydrate core" 10 3FM O4 MAN O4 "Carbohydrate core" 11 3FM O5 MAN O5 "Carbohydrate core" 12 3FM O6 MAN O6 "Carbohydrate core" 13 3FM H1 MAN H1 "Carbohydrate core" 14 3FM H2 MAN H2 "Carbohydrate core" 15 3FM H3 MAN H3 "Carbohydrate core" 16 3FM H4 MAN H4 "Carbohydrate core" 17 3FM H5 MAN H5 "Carbohydrate core" 18 3FM HO6 MAN HO6 "Carbohydrate core" 19 3FM H61 MAN H61 "Carbohydrate core" 20 3FM H62 MAN H62 "Carbohydrate core" 21 3FM HO1 MAN HO1 "Carbohydrate core" 22 3FM HO2 MAN HO2 "Carbohydrate core" 23 3FM HO4 MAN HO4 "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 3FM "CARBOHYDRATE ISOMER" D PDB ? 3FM "CARBOHYDRATE RING" pyranose PDB ? 3FM "CARBOHYDRATE ANOMER" alpha PDB ? 3FM "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 3FM "Create component" 1999-07-16 RCSB 3FM "Modify descriptor" 2011-06-04 RCSB 3FM "Other modification" 2020-07-03 RCSB 3FM "Modify parent residue" 2020-07-17 RCSB 3FM "Modify name" 2020-07-17 RCSB 3FM "Modify synonyms" 2020-07-17 RCSB 3FM "Modify linking type" 2020-07-17 RCSB 3FM "Modify atom id" 2020-07-17 RCSB 3FM "Modify component atom id" 2020-07-17 RCSB 3FM "Modify leaving atom flag" 2020-07-17 RCSB ##