data_FGR # _chem_comp.id FGR _chem_comp.name "N-(N-FORMYLGLYCYL)-5-O-PHOSPHONO-BETA-D-RIBOFURANOSYLAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H15 N2 O9 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-07-26 _chem_comp.pdbx_modified_date 2011-06-04 _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 314.186 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FGR _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 2HS3 _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 FGR C1 C1 C 0 1 N N S 43.362 9.491 92.707 -0.927 2.382 -0.476 C1 FGR 1 FGR O6 O6 O 0 1 N N N 43.723 8.137 92.301 -1.388 3.541 0.221 O6 FGR 2 FGR C2 C2 C 0 1 N N R 42.740 10.421 91.660 0.614 2.391 -0.582 C2 FGR 3 FGR O8 O8 O 0 1 N N N 41.919 9.717 90.705 1.152 3.557 0.043 O8 FGR 4 FGR C3 C3 C 0 1 N N R 41.976 11.372 92.519 1.050 1.117 0.175 C3 FGR 5 FGR O4 O4 O 0 1 N N N 41.787 10.757 93.783 -0.099 0.244 0.121 O4 FGR 6 FGR C5 C5 C 0 1 N N R 42.329 9.427 93.791 -1.243 1.103 0.331 C5 FGR 7 FGR C10 C10 C 0 1 N N N 42.745 9.117 95.195 -2.515 0.434 -0.194 C10 FGR 8 FGR O12 O12 O 0 1 N N N 41.618 9.021 96.060 -2.808 -0.720 0.597 O12 FGR 9 FGR N19 N19 N 0 1 N N N 42.669 12.638 92.683 2.198 0.495 -0.490 N19 FGR 10 FGR C21 C21 C 0 1 N N N 42.064 13.848 92.771 3.151 -0.115 0.240 C21 FGR 11 FGR O22 O22 O 0 1 N N N 40.854 13.950 92.718 3.060 -0.150 1.449 O22 FGR 12 FGR C23 C23 C 0 1 N N N 42.896 15.093 92.934 4.332 -0.755 -0.444 C23 FGR 13 FGR N24 N24 N 0 1 N N N 44.346 14.780 92.972 5.218 -1.346 0.561 N24 FGR 14 FGR P15 P15 P 0 1 N N N 41.784 8.383 97.527 -4.151 -1.370 -0.008 P15 FGR 15 FGR O16 O16 O 0 1 N N N 42.738 9.352 98.255 -3.865 -1.898 -1.502 O16 FGR 16 FGR O17 O17 O 0 1 N N N 42.331 6.971 97.453 -5.222 -0.349 -0.042 O17 FGR 17 FGR O18 O18 O 0 1 N N N 40.367 8.418 98.115 -4.614 -2.603 0.917 O18 FGR 18 FGR C19 C19 C 0 1 N N N 44.701 15.277 91.770 6.346 -1.977 0.178 C19 FGR 19 FGR O20 O20 O 0 1 N N N 45.863 15.179 91.466 6.627 -2.055 -0.999 O20 FGR 20 FGR H1 H1 H 0 1 N N N 44.341 9.911 92.982 -1.378 2.329 -1.467 H1 FGR 21 FGR HO6 HO6 H 0 1 N N N 43.801 8.100 91.355 -1.137 4.307 -0.313 HO6 FGR 22 FGR H2 H2 H 0 1 N N N 43.475 10.919 91.010 0.926 2.340 -1.626 H2 FGR 23 FGR HO8 HO8 H 0 1 N N N 41.059 9.562 91.079 2.113 3.509 -0.054 HO8 FGR 24 FGR H3 H3 H 0 1 N N N 41.013 11.596 92.037 1.296 1.356 1.210 H3 FGR 25 FGR H5 H5 H 0 1 N N N 41.671 8.577 93.558 -1.350 1.341 1.389 H5 FGR 26 FGR H101 1H10 H 0 0 N N N 43.391 9.932 95.554 -3.347 1.136 -0.134 H101 FGR 27 FGR H102 2H10 H 0 0 N N N 43.282 8.157 95.203 -2.367 0.135 -1.232 H102 FGR 28 FGR HN19 HN19 H 0 0 N N N 43.667 12.615 92.735 2.271 0.523 -1.457 HN19 FGR 29 FGR H231 1H23 H 0 0 N N N 42.621 15.570 93.886 3.981 -1.533 -1.122 H231 FGR 30 FGR H232 2H23 H 0 0 N N N 42.701 15.763 92.084 4.877 0.001 -1.010 H232 FGR 31 FGR HN24 HN24 H 0 0 N N N 44.896 14.334 93.678 4.993 -1.284 1.503 HN24 FGR 32 FGR HO16 HO16 H 0 0 N N N 42.934 9.013 99.121 -3.163 -2.560 -1.435 HO16 FGR 33 FGR HO18 HO18 H 0 0 N N N 40.417 8.425 99.064 -5.419 -2.963 0.521 HO18 FGR 34 FGR H19 H19 H 0 1 N N N 43.980 15.740 91.112 6.999 -2.413 0.919 H19 FGR 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 FGR C1 O6 SING N N 1 FGR C1 C2 SING N N 2 FGR C1 C5 SING N N 3 FGR C1 H1 SING N N 4 FGR O6 HO6 SING N N 5 FGR C2 O8 SING N N 6 FGR C2 C3 SING N N 7 FGR C2 H2 SING N N 8 FGR O8 HO8 SING N N 9 FGR C3 O4 SING N N 10 FGR C3 N19 SING N N 11 FGR C3 H3 SING N N 12 FGR O4 C5 SING N N 13 FGR C5 C10 SING N N 14 FGR C5 H5 SING N N 15 FGR C10 O12 SING N N 16 FGR C10 H101 SING N N 17 FGR C10 H102 SING N N 18 FGR O12 P15 SING N N 19 FGR N19 C21 SING N N 20 FGR N19 HN19 SING N N 21 FGR C21 O22 DOUB N N 22 FGR C21 C23 SING N N 23 FGR C23 N24 SING N N 24 FGR C23 H231 SING N N 25 FGR C23 H232 SING N N 26 FGR N24 C19 SING N N 27 FGR N24 HN24 SING N N 28 FGR P15 O16 SING N N 29 FGR P15 O17 DOUB N N 30 FGR P15 O18 SING N N 31 FGR O16 HO16 SING N N 32 FGR O18 HO18 SING N N 33 FGR C19 O20 DOUB N N 34 FGR C19 H19 SING 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 FGR SMILES ACDLabs 10.04 "O=C(NC1OC(C(O)C1O)COP(=O)(O)O)CNC=O" FGR SMILES_CANONICAL CACTVS 3.341 "O[C@H]1[C@@H](O)[C@H](NC(=O)CNC=O)O[C@@H]1CO[P](O)(O)=O" FGR SMILES CACTVS 3.341 "O[CH]1[CH](O)[CH](NC(=O)CNC=O)O[CH]1CO[P](O)(O)=O" FGR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@H]([C@@H](O1)NC(=O)CNC=O)O)O)OP(=O)(O)O" FGR SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(O1)NC(=O)CNC=O)O)O)OP(=O)(O)O" FGR InChI InChI 1.03 "InChI=1S/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1" FGR InChIKey InChI 1.03 VDXLUNDMVKSKHO-XVFCMESISA-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 FGR "SYSTEMATIC NAME" ACDLabs 10.04 "N-(N-formylglycyl)-5-O-phosphono-beta-D-ribofuranosylamine" FGR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(2-formamidoethanoylamino)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FGR "Create component" 2006-07-26 RCSB FGR "Modify descriptor" 2011-06-04 RCSB #