data_5G0 # _chem_comp.id 5G0 _chem_comp.name "(Z)-[(3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-ylidene]amino] N-phenylcarbamate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H19 N3 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-16 _chem_comp.pdbx_modified_date 2015-08-28 _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 353.327 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5G0 _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 5A57 _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 5G0 OAR OAR O 0 1 N N N -9.786 24.723 -19.797 2.178 -0.932 -0.283 OAR 5G0 1 5G0 CAP CAP C 0 1 N N N -10.810 24.874 -19.114 1.922 0.226 -0.016 CAP 5G0 2 5G0 NAO NAO N 0 1 N N N -11.667 25.903 -19.268 2.917 1.126 0.102 NAO 5G0 3 5G0 CAS CAS C 0 1 Y N N -11.575 26.945 -20.217 4.251 0.709 0.028 CAS 5G0 4 5G0 CAT CAT C 0 1 Y N N -12.730 27.274 -20.949 5.212 1.543 -0.527 CAT 5G0 5 5G0 CAU CAU C 0 1 Y N N -12.701 28.287 -21.910 6.527 1.129 -0.598 CAU 5G0 6 5G0 CAV CAV C 0 1 Y N N -11.492 28.964 -22.123 6.888 -0.117 -0.117 CAV 5G0 7 5G0 CAW CAW C 0 1 Y N N -10.332 28.638 -21.398 5.933 -0.951 0.436 CAW 5G0 8 5G0 CAX CAX C 0 1 Y N N -10.367 27.625 -20.437 4.617 -0.539 0.515 CAX 5G0 9 5G0 OAQ OAQ O 0 1 N N N -11.164 23.905 -18.058 0.643 0.610 0.155 OAQ 5G0 10 5G0 NAY NAY N 0 1 N N N -12.288 24.159 -17.346 -0.213 -0.248 0.031 NAY 5G0 11 5G0 CAA CAA C 0 1 N N N -12.104 24.738 -16.218 -1.457 0.057 0.183 CAA 5G0 12 5G0 OAL OAL O 0 1 N N N -10.795 24.974 -15.839 -1.835 1.327 0.482 OAL 5G0 13 5G0 CAE CAE C 0 1 N N R -10.454 25.905 -14.756 -2.856 1.885 -0.353 CAE 5G0 14 5G0 CAF CAF C 0 1 N N N -9.307 25.288 -13.998 -3.281 3.246 0.200 CAF 5G0 15 5G0 OAM OAM O 0 1 N N N -8.184 25.247 -14.902 -2.185 4.158 0.116 OAM 5G0 16 5G0 CAD CAD C 0 1 N N R -11.622 26.221 -13.827 -4.062 0.942 -0.374 CAD 5G0 17 5G0 OAK OAK O 0 1 N N N -11.849 25.140 -12.868 -4.585 0.807 0.949 OAK 5G0 18 5G0 CAC CAC C 0 1 N N R -12.888 26.428 -14.636 -3.626 -0.431 -0.893 CAC 5G0 19 5G0 CAB CAB C 0 1 N N R -13.247 25.132 -15.353 -2.540 -0.989 0.027 CAB 5G0 20 5G0 NAI NAI N 0 1 N N N -14.522 25.258 -16.061 -1.971 -2.204 -0.561 NAI 5G0 21 5G0 CAG CAG C 0 1 N N N -14.848 26.133 -17.020 -1.381 -3.123 0.228 CAG 5G0 22 5G0 OAN OAN O 0 1 N N N -16.146 26.219 -17.513 -1.320 -2.944 1.426 OAN 5G0 23 5G0 CAH CAH C 0 1 N N N -13.918 26.882 -17.497 -0.796 -4.373 -0.377 CAH 5G0 24 5G0 OAJ OAJ O 0 1 N N N -14.029 26.775 -13.821 -4.747 -1.317 -0.906 OAJ 5G0 25 5G0 HAO HAO H 0 1 N N N -12.449 25.932 -18.646 2.710 2.064 0.238 HAO 5G0 26 5G0 HAT HAT H 0 1 N N N -13.649 26.737 -20.766 4.931 2.516 -0.903 HAT 5G0 27 5G0 HAX HAX H 0 1 N N N -9.481 27.370 -19.874 3.873 -1.189 0.951 HAX 5G0 28 5G0 HAU HAU H 0 1 N N N -13.586 28.542 -22.474 7.275 1.777 -1.030 HAU 5G0 29 5G0 HAV HAV H 0 1 N N N -11.451 29.753 -22.860 7.917 -0.439 -0.173 HAV 5G0 30 5G0 HAW HAW H 0 1 N N N -9.412 29.172 -21.585 6.218 -1.923 0.810 HAW 5G0 31 5G0 HAB HAB H 0 1 N N N -13.364 24.356 -14.582 -2.971 -1.219 1.002 HAB 5G0 32 5G0 HAE HAE H 0 1 N N N -10.106 26.850 -15.199 -2.471 2.007 -1.366 HAE 5G0 33 5G0 HAF1 HAF1 H 0 0 N N N -9.062 25.900 -13.117 -4.119 3.630 -0.383 HAF1 5G0 34 5G0 HAF2 HAF2 H 0 0 N N N -9.571 24.270 -13.675 -3.584 3.137 1.242 HAF2 5G0 35 5G0 HAD HAD H 0 1 N N N -11.396 27.150 -13.283 -4.832 1.351 -1.029 HAD 5G0 36 5G0 HAM HAM H 0 1 N N N -7.436 24.863 -14.461 -2.383 5.044 0.449 HAM 5G0 37 5G0 HAK HAK H 0 1 N N N -12.580 25.364 -12.304 -4.880 1.640 1.342 HAK 5G0 38 5G0 HAC HAC H 0 1 N N N -12.709 27.212 -15.386 -3.227 -0.330 -1.903 HAC 5G0 39 5G0 HAJ HAJ H 0 1 N N N -14.791 26.893 -14.376 -5.477 -1.020 -1.466 HAJ 5G0 40 5G0 HAI HAI H 0 1 N N N -15.237 24.611 -15.796 -2.020 -2.348 -1.519 HAI 5G0 41 5G0 HAH1 HAH1 H 0 0 N N N -14.334 27.526 -18.286 -0.945 -4.358 -1.457 HAH1 5G0 42 5G0 HAH2 HAH2 H 0 0 N N N -13.503 27.508 -16.693 0.271 -4.418 -0.158 HAH2 5G0 43 5G0 HAH3 HAH3 H 0 0 N N N -13.121 26.253 -17.919 -1.291 -5.247 0.046 HAH3 5G0 44 # 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 5G0 OAR CAP DOUB N N 1 5G0 CAP NAO SING N N 2 5G0 CAP OAQ SING N N 3 5G0 NAO CAS SING N N 4 5G0 CAS CAT SING Y N 5 5G0 CAS CAX DOUB Y N 6 5G0 CAT CAU DOUB Y N 7 5G0 CAU CAV SING Y N 8 5G0 CAV CAW DOUB Y N 9 5G0 CAW CAX SING Y N 10 5G0 OAQ NAY SING N N 11 5G0 NAY CAA DOUB N Z 12 5G0 CAA OAL SING N N 13 5G0 CAA CAB SING N N 14 5G0 OAL CAE SING N N 15 5G0 CAE CAF SING N N 16 5G0 CAE CAD SING N N 17 5G0 CAF OAM SING N N 18 5G0 CAD OAK SING N N 19 5G0 CAD CAC SING N N 20 5G0 CAC CAB SING N N 21 5G0 CAC OAJ SING N N 22 5G0 CAB NAI SING N N 23 5G0 NAI CAG SING N N 24 5G0 CAG OAN DOUB N N 25 5G0 CAG CAH SING N N 26 5G0 NAO HAO SING N N 27 5G0 CAT HAT SING N N 28 5G0 CAX HAX SING N N 29 5G0 CAU HAU SING N N 30 5G0 CAV HAV SING N N 31 5G0 CAW HAW SING N N 32 5G0 CAB HAB SING N N 33 5G0 CAE HAE SING N N 34 5G0 CAF HAF1 SING N N 35 5G0 CAF HAF2 SING N N 36 5G0 CAD HAD SING N N 37 5G0 OAM HAM SING N N 38 5G0 OAK HAK SING N N 39 5G0 CAC HAC SING N N 40 5G0 OAJ HAJ SING N N 41 5G0 NAI HAI SING N N 42 5G0 CAH HAH1 SING N N 43 5G0 CAH HAH2 SING N N 44 5G0 CAH HAH3 SING N N 45 # 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 5G0 InChI InChI 1.03 "InChI=1S/C15H19N3O7/c1-8(20)16-11-13(22)12(21)10(7-19)24-14(11)18-25-15(23)17-9-5-3-2-4-6-9/h2-6,10-13,19,21-22H,7H2,1H3,(H,16,20)(H,17,23)/b18-14-/t10-,11-,12+,13-/m1/s1" 5G0 InChIKey InChI 1.03 PBLNJFVQMUMOJY-UYZOWNTJSA-N 5G0 SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O\C1=N/OC(=O)Nc2ccccc2" 5G0 SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=NOC(=O)Nc2ccccc2" 5G0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N[C@@H]\1[C@H]([C@H]([C@H](O/C1=N\OC(=O)Nc2ccccc2)CO)O)O" 5G0 SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)NC1C(C(C(OC1=NOC(=O)Nc2ccccc2)CO)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 5G0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(Z)-[(3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-ylidene]amino] N-phenylcarbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5G0 "Create component" 2015-06-16 EBI 5G0 "Initial release" 2015-09-02 RCSB #