data_FDT # _chem_comp.id FDT _chem_comp.name "(7R)-6-FORMYL-7-(1-METHYL-1H-1,2,3-TRIAZOL-4-YL)-4,7-DIHYDRO-1,4-THIAZEPINE-3-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "7-(1-METHYL-1,2,3-TRIAZOL-4-YL)-6-FORMYL-2,7-DIHYDRO-[1,4]THIAZEPINE-3-CARBOXYLIC ACID; BRL42715; C6-(N1-METHYL-1,2,3-TRIAZOLYLMETHYLENE)PENEM" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-12-09 _chem_comp.pdbx_modified_date 2020-05-27 _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 266.276 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FDT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1Y54 _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 FDT C1 C1 C 0 1 N N N 14.026 28.103 22.492 -1.498 -0.712 -1.211 C1 FDT 1 FDT C2 C2 C 0 1 N N N 14.115 27.652 23.786 -1.137 -0.051 -0.123 C2 FDT 2 FDT C3 C3 C 0 1 N N N 12.978 26.753 23.982 -2.221 0.340 0.673 C3 FDT 3 FDT C5 C5 C 0 1 N N S 14.908 28.089 24.906 0.184 0.362 0.431 C5 FDT 4 FDT S6 S6 S 0 1 N N N 14.660 29.713 25.718 1.553 -0.477 -0.392 S6 FDT 5 FDT O7 O7 O 0 1 N N N 12.228 26.595 23.012 -2.036 1.043 1.647 O7 FDT 6 FDT N8 N8 N 0 1 N N N 14.971 29.426 22.300 -0.674 -1.086 -2.202 N8 FDT 7 FDT C9 C9 C 0 1 N N N 14.604 30.340 23.269 0.287 -0.226 -2.759 C9 FDT 8 FDT C10 C10 C 0 1 Y N N 16.429 27.978 24.670 0.223 0.036 1.902 C10 FDT 9 FDT C11 C11 C 0 1 N N N 15.369 30.828 24.361 1.350 0.104 -2.041 C11 FDT 10 FDT C12 C12 C 0 1 N N N 13.212 30.787 23.317 0.122 0.279 -4.070 C12 FDT 11 FDT O13 O13 O 0 1 N N N 12.409 30.387 22.424 1.051 1.105 -4.597 O13 FDT 12 FDT C14 C14 C 0 1 Y N N 17.120 27.461 23.609 0.540 0.881 2.911 C14 FDT 13 FDT O15 O15 O 0 1 N N N 12.855 31.549 24.178 -0.856 -0.029 -4.723 O15 FDT 14 FDT N16 N16 N 0 1 Y N N 17.271 28.485 25.699 -0.050 -1.144 2.468 N16 FDT 15 FDT N17 N17 N 0 1 Y N N 18.489 28.243 25.197 0.094 -1.039 3.742 N17 FDT 16 FDT N18 N18 N 0 1 Y N N 18.497 27.654 23.995 0.442 0.160 4.051 N18 FDT 17 FDT C19 C19 C 0 1 N N N 19.623 27.252 23.165 0.694 0.658 5.406 C19 FDT 18 FDT H1 H1 H 0 1 N N N 13.372 27.552 21.795 -2.541 -0.971 -1.309 H1 FDT 19 FDT H3 H3 H 0 1 N N N 12.681 26.183 24.878 -3.220 0.016 0.421 H3 FDT 20 FDT H5 H5 H 0 1 N N N 14.472 27.347 25.615 0.300 1.438 0.303 H5 FDT 21 FDT HN8 HN8 H 0 1 N N N 14.932 29.810 21.356 -0.746 -1.989 -2.549 HN8 FDT 22 FDT H11 H11 H 0 1 N N N 16.110 31.634 24.228 2.105 0.743 -2.475 H11 FDT 23 FDT H13 H13 H 0 1 N N N 11.505 30.677 22.455 0.751 1.331 -5.488 H13 FDT 24 FDT H14 H14 H 0 1 N N N 16.688 27.014 22.698 0.816 1.922 2.823 H14 FDT 25 FDT H191 1H19 H 0 0 N N N 19.488 27.732 22.168 -0.230 1.051 5.827 H191 FDT 26 FDT H192 2H19 H 0 0 N N N 20.687 27.401 23.463 1.060 -0.156 6.030 H192 FDT 27 FDT H193 3H19 H 0 0 N N N 19.493 26.170 22.931 1.442 1.451 5.368 H193 FDT 28 # 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 FDT C1 C2 DOUB N N 1 FDT C1 N8 SING N N 2 FDT C1 H1 SING N N 3 FDT C2 C3 SING N N 4 FDT C2 C5 SING N N 5 FDT C3 O7 DOUB N N 6 FDT C3 H3 SING N N 7 FDT C5 S6 SING N N 8 FDT C5 C10 SING N N 9 FDT C5 H5 SING N N 10 FDT S6 C11 SING N N 11 FDT N8 C9 SING N N 12 FDT N8 HN8 SING N N 13 FDT C9 C11 DOUB N N 14 FDT C9 C12 SING N N 15 FDT C10 C14 DOUB Y N 16 FDT C10 N16 SING Y N 17 FDT C11 H11 SING N N 18 FDT C12 O13 SING N N 19 FDT C12 O15 DOUB N N 20 FDT O13 H13 SING N N 21 FDT C14 N18 SING Y N 22 FDT C14 H14 SING N N 23 FDT N16 N17 DOUB Y N 24 FDT N17 N18 SING Y N 25 FDT N18 C19 SING N N 26 FDT C19 H191 SING N N 27 FDT C19 H192 SING N N 28 FDT C19 H193 SING N N 29 # 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 FDT SMILES ACDLabs 10.04 "O=C(O)C=1NC=C(C=O)C(SC=1)c2nnn(c2)C" FDT SMILES_CANONICAL CACTVS 3.341 "Cn1cc(nn1)[C@H]2SC=C(NC=C2C=O)C(O)=O" FDT SMILES CACTVS 3.341 "Cn1cc(nn1)[CH]2SC=C(NC=C2C=O)C(O)=O" FDT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1cc(nn1)[C@@H]2C(=CNC(=CS2)C(=O)O)C=O" FDT SMILES "OpenEye OEToolkits" 1.5.0 "Cn1cc(nn1)C2C(=CNC(=CS2)C(=O)O)C=O" FDT InChI InChI 1.03 "InChI=1S/C10H10N4O3S/c1-14-3-7(12-13-14)9-6(4-15)2-11-8(5-18-9)10(16)17/h2-5,9,11H,1H3,(H,16,17)/t9-/m0/s1" FDT InChIKey InChI 1.03 BCPHJDLBOJMWOD-VIFPVBQESA-N # 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 FDT "SYSTEMATIC NAME" ACDLabs 10.04 "(7S)-6-formyl-7-(1-methyl-1H-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid" FDT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(7S)-6-methanoyl-7-(1-methyl-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-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 FDT "Create component" 2004-12-09 RCSB FDT "Modify descriptor" 2011-06-04 RCSB FDT "Modify synonyms" 2020-05-27 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 FDT "7-(1-METHYL-1,2,3-TRIAZOL-4-YL)-6-FORMYL-2,7-DIHYDRO-[1,4]THIAZEPINE-3-CARBOXYLIC ACID" ? ? 2 FDT BRL42715 ? ? 3 FDT "C6-(N1-METHYL-1,2,3-TRIAZOLYLMETHYLENE)PENEM" ? ? #