data_8VN # _chem_comp.id 8VN _chem_comp.name "(3~{a}~{S},4~{S},6~{a}~{R})-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-pyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-13 _chem_comp.pdbx_modified_date 2017-07-21 _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 200.149 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8VN _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 5NF6 _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 8VN C1 C1 C 0 1 N N N 19.826 -7.429 104.038 -2.144 1.827 0.172 C1 8VN 1 8VN C2 C2 C 0 1 N N S 21.559 -6.810 105.583 -1.082 -0.220 -0.484 C2 8VN 2 8VN C3 C3 C 0 1 N N N 19.531 -5.564 106.674 1.206 0.555 0.101 C3 8VN 3 8VN C4 C4 C 0 1 N N S 20.229 -6.868 106.394 -0.210 0.400 0.624 C4 8VN 4 8VN C5 C5 C 0 1 N N R 19.222 -7.506 105.449 -0.699 1.877 0.687 C5 8VN 5 8VN C6 C6 C 0 1 N N N 20.201 -4.454 107.477 2.260 -0.476 0.147 C6 8VN 6 8VN C7 C7 C 0 1 N N N 22.670 -7.690 106.209 -1.362 -1.667 -0.169 C7 8VN 7 8VN O1 O1 O 0 1 N N N 18.050 -6.695 105.502 0.145 2.503 -0.297 O1 8VN 8 8VN O3 O2 O 0 1 N N N 21.171 -4.743 108.210 3.483 -0.212 -0.354 O3 8VN 9 8VN O4 O3 O 0 1 N N N 22.754 -7.766 107.450 -0.435 -2.602 -0.431 O4 8VN 10 8VN O5 O4 O 0 1 N N N 23.473 -8.296 105.464 -2.420 -1.986 0.318 O5 8VN 11 8VN N1 N1 N 0 1 N N N 21.276 -7.358 104.245 -2.341 0.541 -0.512 N1 8VN 12 8VN N2 N2 N 0 1 N N N 18.362 -5.493 106.183 1.332 1.741 -0.390 N2 8VN 13 8VN O2 O5 O 0 1 N N N 19.742 -3.294 107.365 2.026 -1.563 0.637 O2 8VN 14 8VN H1 H1 H 0 1 N N N 19.467 -6.532 103.513 -2.836 1.908 1.010 H1 8VN 15 8VN H2 H2 H 0 1 N N N 19.563 -8.325 103.456 -2.315 2.646 -0.526 H2 8VN 16 8VN H3 H3 H 0 1 N N N 21.905 -5.768 105.514 -0.576 -0.139 -1.446 H3 8VN 17 8VN H4 H4 H 0 1 N N N 20.354 -7.465 107.309 -0.267 -0.135 1.571 H4 8VN 18 8VN H5 H5 H 0 1 N N N 19.023 -8.550 105.732 -0.614 2.330 1.674 H5 8VN 19 8VN H6 H6 H 0 1 N N N 21.483 -3.959 108.647 4.141 -0.919 -0.301 H6 8VN 20 8VN H7 H7 H 0 1 N N N 23.485 -8.326 107.685 -0.660 -3.517 -0.212 H7 8VN 21 8VN H8 H8 H 0 1 N N N 21.668 -8.275 104.171 -3.090 0.016 -0.086 H8 8VN 22 # 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 8VN C1 N1 SING N N 1 8VN C1 C5 SING N N 2 8VN N1 C2 SING N N 3 8VN C5 O1 SING N N 4 8VN C5 C4 SING N N 5 8VN O5 C7 DOUB N N 6 8VN O1 N2 SING N N 7 8VN C2 C7 SING N N 8 8VN C2 C4 SING N N 9 8VN N2 C3 DOUB N N 10 8VN C7 O4 SING N N 11 8VN C4 C3 SING N N 12 8VN C3 C6 SING N N 13 8VN O2 C6 DOUB N N 14 8VN C6 O3 SING N N 15 8VN C1 H1 SING N N 16 8VN C1 H2 SING N N 17 8VN C2 H3 SING N N 18 8VN C4 H4 SING N N 19 8VN C5 H5 SING N N 20 8VN O3 H6 SING N N 21 8VN O4 H7 SING N N 22 8VN N1 H8 SING N N 23 # 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 8VN InChI InChI 1.03 "InChI=1S/C7H8N2O5/c10-6(11)4-3-2(1-8-4)14-9-5(3)7(12)13/h2-4,8H,1H2,(H,10,11)(H,12,13)/t2-,3-,4-/m0/s1" 8VN InChIKey InChI 1.03 JMTZNIDIUDLCMK-HZLVTQRSSA-N 8VN SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@H]1NC[C@@H]2ON=C([C@H]12)C(O)=O" 8VN SMILES CACTVS 3.385 "OC(=O)[CH]1NC[CH]2ON=C([CH]12)C(O)=O" 8VN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@H]2[C@@H]([C@H](N1)C(=O)O)C(=NO2)C(=O)O" 8VN SMILES "OpenEye OEToolkits" 2.0.6 "C1C2C(C(N1)C(=O)O)C(=NO2)C(=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 8VN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{a}~{S},4~{S},6~{a}~{R})-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-pyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8VN "Create component" 2017-03-13 EBI 8VN "Modify formal charge" 2017-04-10 EBI 8VN "Modify linking type" 2017-04-10 EBI 8VN "Other modification" 2017-07-15 EBI 8VN "Initial release" 2017-07-26 RCSB #