data_OGN # _chem_comp.id OGN _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 Gal-PUGNAc _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-09-22 _chem_comp.pdbx_modified_date 2020-06-17 _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 353.327 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OGN _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 3SUU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 OGN CAA CAA C 0 1 N N N 36.191 18.589 -16.095 -1.457 0.067 0.182 CAA OGN 1 OGN CAB CAB C 0 1 N N R 35.229 17.983 -17.150 -2.538 -0.989 0.103 CAB OGN 2 OGN CAC CAC C 0 1 N N R 34.403 16.824 -16.556 -3.631 -0.488 -0.849 CAC OGN 3 OGN CAD CAD C 0 1 N N R 34.971 16.329 -15.218 -4.067 0.914 -0.410 CAD OGN 4 OGN CAE CAE C 0 1 N N R 34.953 17.498 -14.221 -2.862 1.857 -0.454 CAE OGN 5 OGN CAF CAF C 0 1 N N N 35.456 17.066 -12.849 -3.286 3.249 0.020 CAF OGN 6 OGN CAG CAG C 0 1 N N N 33.433 19.692 -17.176 -1.373 -3.103 0.433 CAG OGN 7 OGN CAH CAH C 0 1 N N N 32.505 20.500 -18.073 -0.790 -4.389 -0.095 CAH OGN 8 OGN NAI NAI N 0 1 N N N 34.291 18.907 -17.823 -1.971 -2.239 -0.410 NAI OGN 9 OGN OAJ OAJ O 0 1 N N N 34.387 15.761 -17.501 -4.751 -1.374 -0.800 OAJ OGN 10 OGN OAK OAK O 0 1 N N N 36.312 15.852 -15.418 -4.581 0.858 0.922 OAK OGN 11 OGN OAL OAL O 0 1 N N N 35.763 18.619 -14.696 -1.835 1.352 0.407 OAL OGN 12 OGN OAM OAM O 0 1 N N N 35.264 18.142 -11.930 -2.193 4.157 -0.131 OAM OGN 13 OGN OAN OAN O 0 1 N N N 33.370 19.772 -15.956 -1.303 -2.847 1.616 OAN OGN 14 OGN NAO NAO N 0 1 N N N 39.831 20.574 -14.592 2.917 1.132 0.024 NAO OGN 15 OGN CAP CAP C 0 1 N N N 38.870 20.741 -15.503 1.921 0.226 -0.038 CAP OGN 16 OGN OAQ OAQ O 0 1 N N N 37.834 19.901 -15.313 0.643 0.619 0.113 OAQ OGN 17 OGN OAR OAR O 0 1 N N N 38.886 21.565 -16.417 2.178 -0.946 -0.232 OAR OGN 18 OGN CAS CAS C 0 1 Y N N 40.979 21.243 -14.441 4.250 0.712 -0.036 CAS OGN 19 OGN CAT CAT C 0 1 Y N N 41.995 20.635 -13.702 4.604 -0.370 -0.831 CAT OGN 20 OGN CAU CAU C 0 1 Y N N 43.199 21.302 -13.484 5.921 -0.781 -0.888 CAU OGN 21 OGN CAV CAV C 0 1 Y N N 43.371 22.582 -14.009 6.887 -0.118 -0.155 CAV OGN 22 OGN CAW CAW C 0 1 Y N N 42.359 23.202 -14.738 6.538 0.960 0.638 CAW OGN 23 OGN CAX CAX C 0 1 Y N N 41.153 22.532 -14.948 5.224 1.380 0.696 CAX OGN 24 OGN NAY NAY N 0 1 N N N 36.911 19.802 -16.433 -0.213 -0.246 0.046 NAY OGN 25 OGN HAB HAB H 0 1 N N N 35.930 17.646 -17.928 -2.961 -1.156 1.094 HAB OGN 26 OGN HAC HAC H 0 1 N N N 33.384 17.186 -16.353 -3.240 -0.447 -1.865 HAC OGN 27 OGN HAD HAD H 0 1 N N N 34.364 15.502 -14.820 -4.841 1.281 -1.084 HAD OGN 28 OGN HAE HAE H 0 1 N N N 33.906 17.823 -14.135 -2.485 1.919 -1.474 HAE OGN 29 OGN HAF HAF H 0 1 N N N 34.895 16.183 -12.509 -4.130 3.595 -0.578 HAF OGN 30 OGN HAFA HAFA H 0 0 N N N 36.525 16.815 -12.908 -3.578 3.203 1.069 HAFA OGN 31 OGN HAH HAH H 0 1 N N N 31.833 21.110 -17.452 -0.019 -4.163 -0.831 HAH OGN 32 OGN HAHA HAHA H 0 0 N N N 33.103 21.158 -18.721 -0.352 -4.954 0.728 HAHA OGN 33 OGN HAHB HAHB H 0 0 N N N 31.909 19.816 -18.695 -1.577 -4.980 -0.562 HAHB OGN 34 OGN HNAI HNAI H 0 0 N N N 34.302 18.944 -18.822 -2.027 -2.444 -1.356 HNAI OGN 35 OGN HOAJ HOAJ H 0 0 N N N 33.882 15.035 -17.153 -5.482 -1.117 -1.380 HOAJ OGN 36 OGN HOAK HOAK H 0 0 N N N 36.666 15.545 -14.592 -4.876 1.712 1.266 HOAK OGN 37 OGN HOAM HOAM H 0 0 N N N 35.574 17.884 -11.070 -2.390 5.061 0.150 HOAM OGN 38 OGN HNAO HNAO H 0 0 N N N 39.669 19.844 -13.927 2.709 2.076 0.112 HNAO OGN 39 OGN HAT HAT H 0 1 N N N 41.848 19.644 -13.298 3.850 -0.889 -1.404 HAT OGN 40 OGN HAU HAU H 0 1 N N N 43.989 20.833 -12.916 6.197 -1.623 -1.507 HAU OGN 41 OGN HAV HAV H 0 1 N N N 44.304 23.101 -13.848 7.916 -0.442 -0.201 HAV OGN 42 OGN HAW HAW H 0 1 N N N 42.507 24.194 -15.138 7.295 1.476 1.210 HAW OGN 43 OGN HAX HAX H 0 1 N N N 40.357 23.009 -15.501 4.953 2.224 1.312 HAX OGN 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 OGN CAA CAB SING N N 1 OGN CAA OAL SING N N 2 OGN CAA NAY DOUB N Z 3 OGN CAB CAC SING N N 4 OGN CAB NAI SING N N 5 OGN CAC CAD SING N N 6 OGN CAC OAJ SING N N 7 OGN CAD CAE SING N N 8 OGN CAD OAK SING N N 9 OGN CAE CAF SING N N 10 OGN CAE OAL SING N N 11 OGN CAF OAM SING N N 12 OGN CAG CAH SING N N 13 OGN CAG NAI SING N N 14 OGN CAG OAN DOUB N N 15 OGN NAO CAP SING N N 16 OGN NAO CAS SING N N 17 OGN CAP OAQ SING N N 18 OGN CAP OAR DOUB N N 19 OGN OAQ NAY SING N N 20 OGN CAS CAT DOUB Y N 21 OGN CAS CAX SING Y N 22 OGN CAT CAU SING Y N 23 OGN CAU CAV DOUB Y N 24 OGN CAV CAW SING Y N 25 OGN CAW CAX DOUB Y N 26 OGN CAB HAB SING N N 27 OGN CAC HAC SING N N 28 OGN CAD HAD SING N N 29 OGN CAE HAE SING N N 30 OGN CAF HAF SING N N 31 OGN CAF HAFA SING N N 32 OGN CAH HAH SING N N 33 OGN CAH HAHA SING N N 34 OGN CAH HAHB SING N N 35 OGN NAI HNAI SING N N 36 OGN OAJ HOAJ SING N N 37 OGN OAK HOAK SING N N 38 OGN OAM HOAM SING N N 39 OGN NAO HNAO SING N N 40 OGN CAT HAT SING N N 41 OGN CAU HAU SING N N 42 OGN CAV HAV SING N N 43 OGN CAW HAW SING N N 44 OGN CAX HAX 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 OGN SMILES ACDLabs 12.01 "O=C(O\N=C1/OC(CO)C(O)C(O)C1NC(=O)C)Nc2ccccc2" OGN 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" OGN InChIKey InChI 1.03 PBLNJFVQMUMOJY-UYZOWNTJSA-N OGN SMILES_CANONICAL CACTVS 3.370 "CC(=O)N[C@@H]\1[C@@H](O)[C@@H](O)[C@@H](CO)OC\1=N\OC(=O)Nc2ccccc2" OGN SMILES CACTVS 3.370 "CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=NOC(=O)Nc2ccccc2" OGN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(=O)N[C@@H]\1[C@H]([C@H]([C@H](O/C1=N\OC(=O)Nc2ccccc2)CO)O)O" OGN SMILES "OpenEye OEToolkits" 1.7.2 "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 OGN "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2Z,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]imino}tetrahydro-2H-pyran-3-yl]acetamide (non-preferred name)" OGN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[(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 OGN "Create component" 2011-09-21 PDBJ OGN "Modify synonyms" 2011-10-14 PDBJ OGN "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id OGN _pdbx_chem_comp_synonyms.name Gal-PUGNAc _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##