data_2TV # _chem_comp.id 2TV _chem_comp.name "(2R,5Z)-5-[(acetyloxy)methylidene]-2-[(1R)-1-(formylamino)-2-oxoethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 N2 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-formyl 7-aminocephalosporanic acid, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-30 _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 300.288 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2TV _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 4OLG _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 2TV CAB CAB C 0 1 N N N 26.713 12.909 20.570 -5.996 1.515 -0.325 CAB 2TV 1 2TV CAP CAP C 0 1 N N N 26.887 11.459 20.139 -4.872 0.512 -0.370 CAP 2TV 2 2TV OAD OAD O 0 1 N N N 27.783 10.752 20.596 -5.086 -0.618 -0.740 OAD 2TV 3 2TV OAN OAN O 0 1 N N N 26.002 11.050 19.230 -3.633 0.874 0.002 OAN 2TV 4 2TV CAI CAI C 0 1 N N N 25.344 9.850 19.703 -2.671 -0.074 -0.062 CAI 2TV 5 2TV CAR CAR C 0 1 N N N 25.576 8.894 18.736 -1.412 0.222 0.295 CAR 2TV 6 2TV CAJ CAJ C 0 1 N N N 26.392 9.377 17.709 -1.025 1.652 0.619 CAJ 2TV 7 2TV SAO SAO S 0 1 N N N 25.834 8.724 16.125 0.602 1.942 -0.150 SAO 2TV 8 2TV CAS CAS C 0 1 N N N 25.034 7.584 18.755 -0.403 -0.831 0.381 CAS 2TV 9 2TV CAQ CAQ C 0 1 N N N 24.239 6.949 19.714 -0.893 -2.235 0.354 CAQ 2TV 10 2TV OAF OAF O 0 1 N N N 23.049 7.275 19.894 -2.085 -2.462 0.388 OAF 2TV 11 2TV OAE OAE O 0 1 N N N 24.728 6.043 20.391 -0.016 -3.253 0.292 OAE 2TV 12 2TV NAL NAL N 0 1 N N N 25.309 6.755 17.797 0.861 -0.663 0.476 NAL 2TV 13 2TV CAU CAU C 0 1 N N R 26.162 7.110 16.707 1.585 0.595 0.571 CAU 2TV 14 2TV CAV CAV C 0 1 N N R 26.082 6.030 15.672 2.908 0.472 -0.188 CAV 2TV 15 2TV NAK NAK N 0 1 N N N 24.882 5.938 14.918 3.652 -0.687 0.311 NAK 2TV 16 2TV CAH CAH C 0 1 N N N 24.966 5.223 13.792 4.554 -1.301 -0.480 CAH 2TV 17 2TV OAC OAC O 0 1 N N N 24.032 5.033 13.034 4.751 -0.892 -1.605 OAC 2TV 18 2TV CAT CAT C 0 1 N N N 26.271 4.691 16.369 3.726 1.721 0.022 CAT 2TV 19 2TV OAG OAG O 0 1 N N N 25.571 4.122 17.156 4.816 1.650 0.535 OAG 2TV 20 2TV H1 H1 H 0 1 N N N 27.486 13.168 21.308 -6.919 1.042 -0.660 H1 2TV 21 2TV H2 H2 H 0 1 N N N 26.809 13.566 19.693 -6.121 1.874 0.697 H2 2TV 22 2TV H3 H3 H 0 1 N N N 25.718 13.041 21.020 -5.760 2.355 -0.979 H3 2TV 23 2TV H7 H7 H 0 1 N N N 26.341 10.476 17.689 -1.762 2.340 0.205 H7 2TV 24 2TV H8 H8 H 0 1 N N N 27.430 9.061 17.889 -0.958 1.784 1.699 H8 2TV 25 2TV H9 H9 H 0 1 N N N 24.073 5.707 20.991 -0.382 -4.148 0.276 H9 2TV 26 2TV H10 H10 H 0 1 N N N 27.199 7.144 17.073 1.792 0.819 1.617 H10 2TV 27 2TV H11 H11 H 0 1 N N N 26.926 6.165 14.980 2.707 0.344 -1.252 H11 2TV 28 2TV H12 H12 H 0 1 N N N 24.033 6.378 15.210 3.494 -1.014 1.211 H12 2TV 29 2TV H13 H13 H 0 1 N N N 25.921 4.787 13.539 5.102 -2.155 -0.112 H13 2TV 30 2TV H14 H14 H 0 1 N N N 27.182 4.171 16.113 3.336 2.680 -0.287 H14 2TV 31 2TV H4 H4 H 0 1 N N N 24.788 9.729 20.621 -2.916 -1.070 -0.400 H4 2TV 32 # # 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 2TV CAB H1 SING N N 1 2TV CAB H2 SING N N 2 2TV CAB H3 SING N N 3 2TV CAP CAB SING N N 4 2TV CAP OAD DOUB N N 5 2TV OAN CAI SING N N 6 2TV OAN CAP SING N N 7 2TV CAR CAS SING N N 8 2TV CAR CAI DOUB N Z 9 2TV CAJ CAR SING N N 10 2TV CAJ H7 SING N N 11 2TV CAJ H8 SING N N 12 2TV SAO CAU SING N N 13 2TV SAO CAJ SING N N 14 2TV CAS CAQ SING N N 15 2TV CAQ OAF DOUB N N 16 2TV CAQ OAE SING N N 17 2TV OAE H9 SING N N 18 2TV NAL CAS DOUB N N 19 2TV CAU NAL SING N N 20 2TV CAU H10 SING N N 21 2TV CAV CAT SING N N 22 2TV CAV CAU SING N N 23 2TV CAV H11 SING N N 24 2TV NAK CAV SING N N 25 2TV NAK H12 SING N N 26 2TV CAH NAK SING N N 27 2TV CAH H13 SING N N 28 2TV OAC CAH DOUB N N 29 2TV CAT OAG DOUB N N 30 2TV CAT H14 SING N N 31 2TV CAI H4 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 2TV SMILES ACDLabs 12.01 "O=CC(NC=O)C1N=C(\C(=C\OC(=O)C)CS1)C(=O)O" 2TV InChI InChI 1.03 "InChI=1S/C11H12N2O6S/c1-6(16)19-3-7-4-20-10(8(2-14)12-5-15)13-9(7)11(17)18/h2-3,5,8,10H,4H2,1H3,(H,12,15)(H,17,18)/b7-3+/t8-,10-/m1/s1" 2TV InChIKey InChI 1.03 FUAVSDQKXSFRBB-WPGHDDCOSA-N 2TV SMILES_CANONICAL CACTVS 3.370 "CC(=O)O\C=C1/CS[C@@H](N=C1C(O)=O)[C@H](NC=O)C=O" 2TV SMILES CACTVS 3.370 "CC(=O)OC=C1CS[CH](N=C1C(O)=O)[CH](NC=O)C=O" 2TV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)O/C=C/1\CSC(N=C1C(=O)O)C(C=O)NC=O" 2TV SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)OC=C1CSC(N=C1C(=O)O)C(C=O)NC=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 2TV "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,5Z)-5-[(acetyloxy)methylidene]-2-[(1R)-1-(formylamino)-2-oxoethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid" 2TV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(5Z)-5-(acetyloxymethylidene)-2-(1-formamido-2-oxidanylidene-ethyl)-2H-1,3-thiazine-4-carboxylic 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 2TV "Create component" 2014-01-30 RCSB 2TV "Modify value order" 2014-02-14 RCSB 2TV "Initial release" 2014-05-28 RCSB 2TV "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2TV _pdbx_chem_comp_synonyms.name "N-formyl 7-aminocephalosporanic acid, bound form" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##