data_TJ7 # _chem_comp.id TJ7 _chem_comp.name ;(2R,4S)-2-[(1S)-1-{[(2R)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}-1-methoxy-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4 -carboxylic acid ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 N2 O7 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms temocillin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-15 _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 416.469 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TJ7 _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 6UNB _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 TJ7 O7 O1 O 0 1 N N N -3.482 -2.695 13.406 -1.512 -0.206 2.464 O7 TJ7 1 TJ7 C15 C1 C 0 1 N N N -3.838 -3.460 14.271 -0.531 0.282 1.957 C15 TJ7 2 TJ7 C6 C2 C 0 1 N N S -4.736 -4.669 14.039 -0.560 0.698 0.508 C6 TJ7 3 TJ7 O5 O2 O 0 1 N N N -5.464 -4.914 15.227 -0.298 2.099 0.410 O5 TJ7 4 TJ7 C14 C3 C 0 1 N N N -6.340 -6.037 15.311 -0.302 2.599 -0.929 C14 TJ7 5 TJ7 C C4 C 0 1 N N R -3.906 -5.914 13.776 -1.938 0.394 -0.082 C TJ7 6 TJ7 S S1 S 0 1 N N N -4.737 -7.215 12.888 -2.336 -1.398 0.049 S TJ7 7 TJ7 C3 C5 C 0 1 N N N -3.516 -7.349 11.628 -4.155 -1.151 0.098 C3 TJ7 8 TJ7 C4 C6 C 0 1 N N N -2.571 -8.454 12.030 -4.774 -1.420 -1.276 C4 TJ7 9 TJ7 C5 C7 C 0 1 N N N -4.168 -7.603 10.282 -4.795 -2.048 1.160 C5 TJ7 10 TJ7 C1 C8 C 0 1 N N S -2.829 -5.975 11.641 -4.307 0.333 0.479 C1 TJ7 11 TJ7 C2 C9 C 0 1 N N N -1.516 -5.949 10.908 -4.990 1.059 -0.651 C2 TJ7 12 TJ7 O1 O3 O 0 1 N N N -0.471 -6.089 11.463 -6.323 0.984 -0.787 O1 TJ7 13 TJ7 O O4 O 0 1 N N N -1.546 -5.804 9.594 -4.338 1.707 -1.435 O TJ7 14 TJ7 N N1 N 0 1 N N N -2.681 -5.568 13.054 -3.022 0.986 0.751 N TJ7 15 TJ7 N1 N2 N 0 1 N N N -5.671 -4.405 12.986 0.463 -0.043 -0.233 N1 TJ7 16 TJ7 C7 C10 C 0 1 N N N -6.445 -3.358 13.015 1.768 0.244 -0.052 C7 TJ7 17 TJ7 O2 O5 O 0 1 N N N -6.339 -2.513 13.914 2.100 1.048 0.793 O2 TJ7 18 TJ7 C8 C11 C 0 1 N N R -7.522 -3.251 11.937 2.813 -0.434 -0.900 C8 TJ7 19 TJ7 C9 C12 C 0 1 N N N -8.823 -2.859 12.565 2.737 -1.925 -0.694 C9 TJ7 20 TJ7 O4 O6 O 0 1 N N N -9.575 -2.165 11.932 1.918 -2.389 0.063 O4 TJ7 21 TJ7 O3 O7 O 0 1 N N N -9.132 -3.269 13.803 3.579 -2.737 -1.352 O3 TJ7 22 TJ7 C10 C13 C 0 1 Y N N -7.693 -4.496 11.120 4.180 0.059 -0.501 C10 TJ7 23 TJ7 C13 C14 C 0 1 Y N N -7.162 -4.602 9.814 5.026 0.705 -1.385 C13 TJ7 24 TJ7 C12 C15 C 0 1 Y N N -7.455 -5.859 9.241 6.198 1.081 -0.870 C12 TJ7 25 TJ7 S1 S2 S 0 1 Y N N -8.349 -6.804 10.364 6.275 0.612 0.824 S1 TJ7 26 TJ7 C11 C16 C 0 1 Y N N -8.393 -5.596 11.598 4.664 -0.089 0.734 C11 TJ7 27 TJ7 H1 H1 H 0 1 N N N -3.496 -3.274 15.278 0.365 0.426 2.542 H1 TJ7 28 TJ7 H2 H2 H 0 1 N N N -6.813 -6.060 16.304 -1.279 2.422 -1.380 H2 TJ7 29 TJ7 H3 H3 H 0 1 N N N -7.117 -5.955 14.537 -0.095 3.669 -0.919 H3 TJ7 30 TJ7 H4 H4 H 0 1 N N N -5.766 -6.962 15.157 0.465 2.086 -1.511 H4 TJ7 31 TJ7 H5 H5 H 0 1 N N N -3.633 -6.353 14.747 -2.005 0.738 -1.115 H5 TJ7 32 TJ7 H6 H6 H 0 1 N N N -2.128 -8.220 13.009 -4.271 -0.810 -2.026 H6 TJ7 33 TJ7 H7 H7 H 0 1 N N N -3.123 -9.403 12.095 -4.657 -2.474 -1.527 H7 TJ7 34 TJ7 H8 H8 H 0 1 N N N -1.773 -8.545 11.279 -5.834 -1.168 -1.253 H8 TJ7 35 TJ7 H9 H9 H 0 1 N N N -4.655 -8.590 10.290 -5.856 -1.812 1.244 H9 TJ7 36 TJ7 H10 H10 H 0 1 N N N -4.920 -6.825 10.087 -4.677 -3.093 0.871 H10 TJ7 37 TJ7 H11 H11 H 0 1 N N N -3.402 -7.579 9.493 -4.307 -1.879 2.120 H11 TJ7 38 TJ7 H12 H12 H 0 1 N N N -3.506 -5.262 11.147 -4.932 0.406 1.369 H12 TJ7 39 TJ7 H13 H13 H 0 1 N N N 0.232 -6.073 10.824 -6.717 1.467 -1.528 H13 TJ7 40 TJ7 H14 H14 H 0 1 N N N -1.904 -6.047 13.462 -3.085 1.983 0.609 H14 TJ7 41 TJ7 H16 H16 H 0 1 N N N -5.730 -5.037 12.213 0.202 -0.741 -0.854 H16 TJ7 42 TJ7 H17 H17 H 0 1 N N N -7.223 -2.442 11.254 2.636 -0.202 -1.950 H17 TJ7 43 TJ7 H18 H18 H 0 1 N N N -9.985 -2.928 14.046 3.492 -3.686 -1.188 H18 TJ7 44 TJ7 H19 H19 H 0 1 N N N -6.604 -3.822 9.318 4.759 0.890 -2.415 H19 TJ7 45 TJ7 H20 H20 H 0 1 N N N -7.163 -6.177 8.251 6.979 1.595 -1.410 H20 TJ7 46 TJ7 H21 H21 H 0 1 N N N -8.875 -5.680 12.561 4.145 -0.564 1.553 H21 TJ7 47 # # 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 TJ7 C12 C13 DOUB Y N 1 TJ7 C12 S1 SING Y N 2 TJ7 O C2 DOUB N N 3 TJ7 C13 C10 SING Y N 4 TJ7 C5 C3 SING N N 5 TJ7 S1 C11 SING Y N 6 TJ7 C2 O1 SING N N 7 TJ7 C2 C1 SING N N 8 TJ7 C10 C11 DOUB Y N 9 TJ7 C10 C8 SING N N 10 TJ7 C3 C1 SING N N 11 TJ7 C3 C4 SING N N 12 TJ7 C3 S SING N N 13 TJ7 C1 N SING N N 14 TJ7 O4 C9 DOUB N N 15 TJ7 C8 C9 SING N N 16 TJ7 C8 C7 SING N N 17 TJ7 C9 O3 SING N N 18 TJ7 S C SING N N 19 TJ7 N1 C7 SING N N 20 TJ7 N1 C6 SING N N 21 TJ7 C7 O2 DOUB N N 22 TJ7 N C SING N N 23 TJ7 O7 C15 DOUB N N 24 TJ7 C C6 SING N N 25 TJ7 C6 C15 SING N N 26 TJ7 C6 O5 SING N N 27 TJ7 O5 C14 SING N N 28 TJ7 C15 H1 SING N N 29 TJ7 C14 H2 SING N N 30 TJ7 C14 H3 SING N N 31 TJ7 C14 H4 SING N N 32 TJ7 C H5 SING N N 33 TJ7 C4 H6 SING N N 34 TJ7 C4 H7 SING N N 35 TJ7 C4 H8 SING N N 36 TJ7 C5 H9 SING N N 37 TJ7 C5 H10 SING N N 38 TJ7 C5 H11 SING N N 39 TJ7 C1 H12 SING N N 40 TJ7 O1 H13 SING N N 41 TJ7 N H14 SING N N 42 TJ7 N1 H16 SING N N 43 TJ7 C8 H17 SING N N 44 TJ7 O3 H18 SING N N 45 TJ7 C13 H19 SING N N 46 TJ7 C12 H20 SING N N 47 TJ7 C11 H21 SING N N 48 # # 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 TJ7 SMILES ACDLabs 12.01 "O=CC(OC)(C1SC(C(N1)C(O)=O)(C)C)NC(=O)C(C(O)=O)c2cscc2" TJ7 InChI InChI 1.03 "InChI=1S/C16H20N2O7S2/c1-15(2)10(13(23)24)17-14(27-15)16(7-19,25-3)18-11(20)9(12(21)22)8-4-5-26-6-8/h4-7,9-10,14,17H,1-3H3,(H,18,20)(H,21,22)(H,23,24)/t9-,10+,14-,16+/m1/s1" TJ7 InChIKey InChI 1.03 DGNYADVSOUQAEQ-LCFNMQHZSA-N TJ7 SMILES_CANONICAL CACTVS 3.385 "CO[C@@](NC(=O)[C@H](C(O)=O)c1cscc1)(C=O)[C@@H]2N[C@@H](C(O)=O)C(C)(C)S2" TJ7 SMILES CACTVS 3.385 "CO[C](NC(=O)[CH](C(O)=O)c1cscc1)(C=O)[CH]2N[CH](C(O)=O)C(C)(C)S2" TJ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1([C@@H](N[C@H](S1)[C@@](C=O)(NC(=O)[C@@H](c2ccsc2)C(=O)O)OC)C(=O)O)C" TJ7 SMILES "OpenEye OEToolkits" 2.0.7 "CC1(C(NC(S1)C(C=O)(NC(=O)C(c2ccsc2)C(=O)O)OC)C(=O)O)C" # # 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 TJ7 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,4S)-2-[(1S)-1-{[(2R)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}-1-methoxy-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" TJ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},4~{S})-2-[(1~{S})-1-methoxy-2-oxidanylidene-1-[[(2~{R})-3-oxidanyl-3-oxidanylidene-2-thiophen-3-yl-propanoyl]amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-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 TJ7 "Create component" 2019-10-15 RCSB TJ7 "Modify descriptor" 2019-10-15 RCSB TJ7 "Initial release" 2019-10-30 RCSB TJ7 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id TJ7 _pdbx_chem_comp_synonyms.name temocillin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##