data_RFW # _chem_comp.id RFW _chem_comp.name N-acetyl-D-glucosamine-6-phosphate _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 N O9 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2014-07-23 _chem_comp.pdbx_modified_date 2014-10-10 _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 299.172 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RFW _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4UTW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 RFW P P P 0 1 N N N -6.384 -30.414 -77.110 4.513 0.358 -0.067 P RFW 1 RFW C1 C1 C 0 1 N N N -6.850 -34.383 -71.024 -4.173 -1.597 0.176 C1 RFW 2 RFW O1 O1 O 0 1 N N N -7.832 -33.722 -70.636 -5.026 -1.289 -0.621 O1 RFW 3 RFW C2 C2 C 0 1 N N R -6.139 -33.943 -72.299 -3.057 -0.636 0.495 C2 RFW 4 RFW N2 N2 N 0 1 N N N -5.035 -34.716 -72.929 -3.231 0.591 -0.286 N2 RFW 5 RFW C3 C3 C 0 1 N N R -5.814 -32.462 -72.212 -1.714 -1.279 0.141 C3 RFW 6 RFW O3 O3 O 0 1 N N N -4.456 -32.288 -71.740 -1.689 -1.594 -1.252 O3 RFW 7 RFW C4 C4 C 0 1 N N S -6.095 -31.835 -73.589 -0.581 -0.303 0.465 C4 RFW 8 RFW O4 O4 O 0 1 N N N -5.685 -30.467 -73.547 -0.814 0.937 -0.207 O4 RFW 9 RFW C5 C5 C 0 1 N N R -7.617 -31.941 -73.940 0.750 -0.895 -0.003 C5 RFW 10 RFW O5 O5 O 0 1 N N N -8.026 -33.307 -73.972 0.983 -2.134 0.669 O5 RFW 11 RFW C6 C6 C 0 1 N N N -8.080 -31.320 -75.266 1.884 0.081 0.321 C6 RFW 12 RFW O6 O6 O 0 1 N N N -7.247 -31.594 -76.383 3.109 -0.417 -0.219 O6 RFW 13 RFW C7 C7 C 0 1 N N N -3.923 -35.319 -72.487 -4.034 1.572 0.172 C7 RFW 14 RFW O7 O7 O 0 1 N N N -3.439 -35.308 -71.375 -4.611 1.440 1.230 O7 RFW 15 RFW C8 C8 C 0 1 N N N -3.325 -36.184 -73.556 -4.213 2.835 -0.632 C8 RFW 16 RFW O1P O1P O -1 1 N N N -5.707 -29.641 -75.977 4.920 0.409 1.445 O1P RFW 17 RFW O2P O2P O -1 1 N N N -5.410 -31.167 -77.991 5.618 -0.399 -0.880 O2P RFW 18 RFW O3P O3P O 0 1 N N N -7.458 -29.716 -77.889 4.367 1.817 -0.618 O3P RFW 19 RFW H1 H1 H 0 1 N N N -6.511 -35.246 -70.471 -4.210 -2.562 0.661 H1 RFW 20 RFW H2 H2 H 0 1 N N N -6.938 -33.979 -73.054 -3.076 -0.396 1.558 H2 RFW 21 RFW HN2 HN2 H 0 1 N N N -5.150 -34.807 -73.918 -2.770 0.697 -1.133 HN2 RFW 22 RFW H3 H3 H 0 1 N N N -6.504 -32.005 -71.488 -1.584 -2.192 0.723 H3 RFW 23 RFW HO3 HO3 H 0 1 N N N -4.255 -31.361 -71.686 -1.799 -0.826 -1.831 HO3 RFW 24 RFW H4 H4 H 0 1 N N N -5.522 -32.383 -74.352 -0.545 -0.132 1.541 H4 RFW 25 RFW HO4 HO4 H 0 1 N N N -5.676 -30.111 -74.428 -0.858 0.860 -1.170 HO4 RFW 26 RFW H5 H5 H 0 1 N N N -8.165 -31.431 -73.134 0.714 -1.065 -1.079 H5 RFW 27 RFW HO5 HO5 H 0 1 N N N -8.950 -33.356 -74.186 1.028 -2.057 1.632 HO5 RFW 28 RFW H6 H6 H 0 1 N N N -9.086 -31.704 -75.489 1.662 1.054 -0.119 H6 RFW 29 RFW H6A H6A H 0 1 N N N -8.125 -30.229 -75.134 1.977 0.184 1.402 H6A RFW 30 RFW H8 H8 H 0 1 N N N -2.462 -36.730 -73.147 -5.055 2.715 -1.314 H8 RFW 31 RFW H8A H8A H 0 1 N N N -4.079 -36.902 -73.911 -4.408 3.669 0.042 H8A RFW 32 RFW H8B H8B H 0 1 N N N -2.995 -35.554 -74.395 -3.307 3.033 -1.204 H8B RFW 33 # 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 RFW P O6 SING N N 1 RFW P O1P SING N N 2 RFW P O2P SING N N 3 RFW P O3P DOUB N N 4 RFW C1 O1 DOUB N N 5 RFW C1 C2 SING N N 6 RFW C2 N2 SING N N 7 RFW C2 C3 SING N N 8 RFW N2 C7 SING N N 9 RFW C3 O3 SING N N 10 RFW C3 C4 SING N N 11 RFW C4 O4 SING N N 12 RFW C4 C5 SING N N 13 RFW C5 O5 SING N N 14 RFW C5 C6 SING N N 15 RFW C6 O6 SING N N 16 RFW C7 O7 DOUB N N 17 RFW C7 C8 SING N N 18 RFW C1 H1 SING N N 19 RFW C2 H2 SING N N 20 RFW N2 HN2 SING N N 21 RFW C3 H3 SING N N 22 RFW O3 HO3 SING N N 23 RFW C4 H4 SING N N 24 RFW O4 HO4 SING N N 25 RFW C5 H5 SING N N 26 RFW O5 HO5 SING N N 27 RFW C6 H6 SING N N 28 RFW C6 H6A SING N N 29 RFW C8 H8 SING N N 30 RFW C8 H8A SING N N 31 RFW C8 H8B SING N N 32 # 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 RFW SMILES ACDLabs 12.01 "[O-]P([O-])(=O)OCC(O)C(O)C(O)C(C=O)NC(=O)C" RFW InChI InChI 1.03 "InChI=1S/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/p-2/t5-,6+,7+,8+/m0/s1" RFW InChIKey InChI 1.03 QDSLHWJDSQGPEE-LXGUWJNJSA-L RFW SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO[P]([O-])([O-])=O" RFW SMILES CACTVS 3.385 "CC(=O)N[CH](C=O)[CH](O)[CH](O)[CH](O)CO[P]([O-])([O-])=O" RFW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N[C@@H](C=O)[C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O" RFW SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)NC(C=O)C(C(C(COP(=O)([O-])[O-])O)O)O" # 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 RFW "SYSTEMATIC NAME" ACDLabs 12.01 "2-(acetylamino)-2-deoxy-6-O-phosphonato-D-glucose" RFW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3S,4R,5R)-5-acetamido-2,3,4-tris(oxidanyl)-6-oxidanylidene-hexyl] 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 RFW "Create component" 2014-07-23 EBI RFW "Initial release" 2014-10-15 RCSB #