data_1TE # _chem_comp.id 1TE _chem_comp.name TEBIPENEM _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C16 H21 N3 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2S,3R,4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-{[1-(1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-09 _chem_comp.pdbx_modified_date 2021-03-13 _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 383.486 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1TE _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 4QB8 _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 1TE OAU OAU O 0 1 N N N -10.138 6.286 -3.376 -1.050 -3.585 0.413 OAU 1TE 1 1TE CAL CAL C 0 1 N N N -10.325 7.263 -3.953 -1.766 -2.738 -0.343 CAL 1TE 2 1TE OAV OAV O 0 1 N N N -10.960 7.305 -4.897 -2.211 -3.105 -1.405 OAV 1TE 3 1TE CAG CAG C 0 1 N N S -9.801 8.467 -3.365 -2.015 -1.329 0.131 CAG 1TE 4 1TE NAA NAA N 0 1 N N N -10.167 9.612 -4.098 -3.260 -0.800 -0.463 NAA 1TE 5 1TE CAE CAE C 0 1 N N N -10.938 10.575 -4.573 -4.294 -0.522 0.345 CAE 1TE 6 1TE OAT OAT O 0 1 N N N -12.165 10.462 -4.539 -5.070 -1.215 0.969 OAT 1TE 7 1TE CAD CAD C 0 1 N N S -9.703 11.616 -4.621 -4.137 0.962 0.194 CAD 1TE 8 1TE CAJ CAJ C 0 1 N N R -9.699 12.647 -5.473 -5.354 1.656 -0.421 CAJ 1TE 9 1TE CAK CAK C 0 1 N N N -8.344 13.335 -5.735 -6.428 1.846 0.652 CAK 1TE 10 1TE OAW OAW O 0 1 N N N -10.053 12.212 -6.765 -4.965 2.931 -0.936 OAW 1TE 11 1TE CAF CAF C 0 1 N N S -8.878 10.635 -4.225 -3.054 0.606 -0.814 CAF 1TE 12 1TE CAI CAI C 0 1 N N R -8.014 9.893 -3.533 -1.623 0.985 -0.381 CAI 1TE 13 1TE CAS CAS C 0 1 N N N -8.199 10.507 -2.189 -1.626 1.606 1.017 CAS 1TE 14 1TE CAH CAH C 0 1 N N R -8.423 8.430 -3.376 -0.895 -0.386 -0.372 CAH 1TE 15 1TE SAX SAX S 0 1 N N N -8.093 7.490 -1.924 0.510 -0.368 0.776 SAX 1TE 16 1TE CAM CAM C 0 1 N N N -6.523 8.210 -1.536 1.669 0.780 -0.015 CAM 1TE 17 1TE CAN CAN C 0 1 N N N -5.571 7.834 -2.637 2.690 0.105 -0.942 CAN 1TE 18 1TE CAO CAO C 0 1 N N N -5.721 7.373 -0.582 2.909 1.104 0.830 CAO 1TE 19 1TE NAB NAB N 0 1 N N N -4.890 6.949 -1.670 3.557 -0.081 0.236 NAB 1TE 20 1TE CAP CAP C 0 1 Y N N -3.835 6.148 -1.708 4.882 0.181 -0.076 CAP 1TE 21 1TE NAC NAC N 0 1 Y N N -2.920 6.115 -2.667 5.312 0.547 -1.243 NAC 1TE 22 1TE CAR CAR C 0 1 Y N N -1.963 5.225 -2.460 6.611 0.756 -1.362 CAR 1TE 23 1TE CAQ CAQ C 0 1 Y N N -2.092 4.522 -1.325 7.310 0.556 -0.245 CAQ 1TE 24 1TE SAY SAY S 0 1 Y N N -3.475 5.065 -0.562 6.186 0.075 1.024 SAY 1TE 25 1TE H1 H1 H 0 1 N N N -10.586 5.570 -3.811 -0.917 -4.477 0.067 H1 1TE 26 1TE H2 H2 H 0 1 N N N -10.169 8.555 -2.332 -2.073 -1.302 1.219 H2 1TE 27 1TE H3 H3 H 0 1 N N N -9.879 12.136 -3.668 -3.763 1.461 1.088 H3 1TE 28 1TE H4 H4 H 0 1 N N N -10.407 13.421 -5.142 -5.752 1.043 -1.229 H4 1TE 29 1TE H5 H5 H 0 1 N N N -7.944 13.730 -4.790 -6.029 2.459 1.461 H5 1TE 30 1TE H6 H6 H 0 1 N N N -7.637 12.604 -6.155 -7.295 2.341 0.215 H6 1TE 31 1TE H7 H7 H 0 1 N N N -8.484 14.161 -6.447 -6.724 0.874 1.046 H7 1TE 32 1TE H8 H8 H 0 1 N N N -10.890 11.763 -6.730 -4.600 3.530 -0.271 H8 1TE 33 1TE H9 H9 H 0 1 N N N -8.571 10.302 -5.228 -3.292 0.862 -1.846 H9 1TE 34 1TE H10 H10 H 0 1 N N N -6.972 9.976 -3.875 -1.167 1.661 -1.104 H10 1TE 35 1TE H11 H11 H 0 1 N N N -7.543 10.005 -1.463 -2.031 0.889 1.732 H11 1TE 36 1TE H12 H12 H 0 1 N N N -7.944 11.576 -2.236 -0.606 1.866 1.301 H12 1TE 37 1TE H13 H13 H 0 1 N N N -9.247 10.394 -1.876 -2.243 2.504 1.015 H13 1TE 38 1TE H14 H14 H 0 1 N N N -8.038 7.848 -4.226 -0.573 -0.665 -1.375 H14 1TE 39 1TE H15 H15 H 0 1 N N N -6.603 9.282 -1.301 1.182 1.655 -0.445 H15 1TE 40 1TE H16 H16 H 0 1 N N N -4.954 8.664 -3.011 2.333 -0.832 -1.371 H16 1TE 41 1TE H17 H17 H 0 1 N N N -6.037 7.312 -3.486 3.110 0.778 -1.689 H17 1TE 42 1TE H18 H18 H 0 1 N N N -6.290 6.561 -0.107 3.389 2.043 0.556 H18 1TE 43 1TE H19 H19 H 0 1 N N N -5.192 7.951 0.190 2.739 1.015 1.903 H19 1TE 44 1TE H20 H20 H 0 1 N N N -1.145 5.077 -3.149 7.070 1.062 -2.291 H20 1TE 45 1TE H21 H21 H 0 1 N N N -1.426 3.749 -0.971 8.378 0.672 -0.135 H21 1TE 46 # # 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 1TE OAW CAJ SING N N 1 1TE CAK CAJ SING N N 2 1TE CAJ CAD SING N N 3 1TE OAV CAL DOUB N N 4 1TE CAD CAE SING N N 5 1TE CAD CAF SING N N 6 1TE CAE OAT DOUB N N 7 1TE CAE NAA SING N N 8 1TE CAF NAA SING N N 9 1TE CAF CAI SING N N 10 1TE NAA CAG SING N N 11 1TE CAL OAU SING N N 12 1TE CAL CAG SING N N 13 1TE CAI CAH SING N N 14 1TE CAI CAS SING N N 15 1TE CAH CAG SING N N 16 1TE CAH SAX SING N N 17 1TE NAC CAR SING Y N 18 1TE NAC CAP DOUB Y N 19 1TE CAN NAB SING N N 20 1TE CAN CAM SING N N 21 1TE CAR CAQ DOUB Y N 22 1TE SAX CAM SING N N 23 1TE CAP NAB SING N N 24 1TE CAP SAY SING Y N 25 1TE NAB CAO SING N N 26 1TE CAM CAO SING N N 27 1TE CAQ SAY SING Y N 28 1TE OAU H1 SING N N 29 1TE CAG H2 SING N N 30 1TE CAD H3 SING N N 31 1TE CAJ H4 SING N N 32 1TE CAK H5 SING N N 33 1TE CAK H6 SING N N 34 1TE CAK H7 SING N N 35 1TE OAW H8 SING N N 36 1TE CAF H9 SING N N 37 1TE CAI H10 SING N N 38 1TE CAS H11 SING N N 39 1TE CAS H12 SING N N 40 1TE CAS H13 SING N N 41 1TE CAH H14 SING N N 42 1TE CAM H15 SING N N 43 1TE CAN H16 SING N N 44 1TE CAN H17 SING N N 45 1TE CAO H18 SING N N 46 1TE CAO H19 SING N N 47 1TE CAR H20 SING N N 48 1TE CAQ H21 SING N N 49 # # 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 1TE SMILES ACDLabs 12.01 "O=C(O)C4N1C(=O)C(C(O)C)C1C(C)C4SC3CN(c2nccs2)C3" 1TE InChI InChI 1.03 "InChI=1S/C16H21N3O4S2/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)25-9-5-18(6-9)16-17-3-4-24-16/h3-4,7-13,20H,5-6H2,1-2H3,(H,22,23)/t7-,8-,10-,11-,12-,13-/m1/s1" 1TE InChIKey InChI 1.03 YKLAKHLDAXNBOF-IOJHDDLYSA-N 1TE SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)[C@@H](SC3CN(C3)c4sccn4)[C@@H](N2C1=O)C(O)=O" 1TE SMILES CACTVS 3.385 "C[CH](O)[CH]1[CH]2[CH](C)[CH](SC3CN(C3)c4sccn4)[CH](N2C1=O)C(O)=O" 1TE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1[C@@H]2[C@H](C(=O)N2[C@H]([C@@H]1SC3CN(C3)c4nccs4)C(=O)O)[C@@H](C)O" 1TE SMILES "OpenEye OEToolkits" 1.7.6 "CC1C2C(C(=O)N2C(C1SC3CN(C3)c4nccs4)C(=O)O)C(C)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 1TE "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3R,4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-{[1-(1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" 1TE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3R,4R,5S,6S)-4-methyl-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-3-[1-(1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]heptane-2-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 1TE "Create component" 2014-05-09 RCSB 1TE "Initial release" 2014-08-20 RCSB 1TE "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1TE _pdbx_chem_comp_synonyms.name "(2S,3R,4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-{[1-(1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##