data_17O # _chem_comp.id 17O _chem_comp.name "(7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 N3 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-26 _chem_comp.pdbx_modified_date 2013-07-26 _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 309.364 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 17O _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 4GDB _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 17O OAC OAC O 0 1 N N N 31.481 64.785 -0.559 -5.574 -0.891 0.290 OAC 17O 1 17O CAN CAN C 0 1 N N N 31.516 63.665 -0.003 -4.957 0.086 -0.091 CAN 17O 2 17O OAB OAB O 0 1 N N N 30.875 62.683 -0.439 -5.556 0.993 -0.892 OAB 17O 3 17O CAP CAP C 0 1 N N N 32.319 63.486 1.203 -3.613 0.276 0.311 CAP 17O 4 17O NAK NAK N 0 1 N N N 32.040 62.299 2.038 -2.981 -0.663 1.145 NAK 17O 5 17O CAE CAE C 0 1 N N N 32.035 61.984 3.476 -2.010 -1.483 0.712 CAE 17O 6 17O CAF CAF C 0 1 N N N 33.276 64.380 1.524 -2.934 1.337 -0.098 CAF 17O 7 17O SAM SAM S 0 1 N N N 34.407 64.185 2.949 -1.248 1.569 0.354 SAM 17O 8 17O CAS CAS C 0 1 N N R 33.370 63.847 4.407 -0.474 0.187 -0.514 CAS 17O 9 17O CAO CAO C 0 1 N N N 32.816 62.448 4.433 -0.980 -1.124 -0.036 CAO 17O 10 17O CAD CAD C 0 1 N N N 33.184 61.526 5.596 -0.202 -2.207 -0.465 CAD 17O 11 17O OAA OAA O 0 1 N N N 34.045 61.894 6.402 0.776 -2.014 -1.160 OAA 17O 12 17O CAQ CAQ C 0 1 Y N N 32.287 64.905 4.561 1.017 0.247 -0.300 CAQ 17O 13 17O NAJ NAJ N 0 1 Y N N 31.031 64.755 4.083 1.633 0.097 0.838 NAJ 17O 14 17O NAT NAT N 0 1 Y N N 30.354 65.980 4.424 3.026 0.226 0.614 NAT 17O 15 17O CAI CAI C 0 1 N N N 28.988 66.417 4.182 4.239 0.168 1.465 CAI 17O 16 17O SAL SAL S 0 1 N N N 29.050 68.077 4.947 5.596 -0.083 0.258 SAL 17O 17 17O CAH CAH C 0 1 N N N 30.769 68.215 5.557 4.651 0.616 -1.151 CAH 17O 18 17O CAR CAR C 0 1 Y N N 31.282 66.872 5.115 3.206 0.452 -0.691 CAR 17O 19 17O CAG CAG C 0 1 Y N N 32.512 66.253 5.227 1.976 0.467 -1.288 CAG 17O 20 17O H1 H1 H 0 1 N N N 30.393 62.939 -1.217 -6.474 0.780 -1.109 H1 17O 21 17O H2 H2 H 0 1 N N N 31.790 61.505 1.483 -3.258 -0.720 2.073 H2 17O 22 17O H5 H5 H 0 1 N N N 33.381 65.260 0.906 -3.422 2.072 -0.720 H5 17O 23 17O H6 H6 H 0 1 N N N 34.055 63.950 5.262 -0.682 0.277 -1.580 H6 17O 24 17O H8 H8 H 0 1 N N N 32.699 60.568 5.711 -0.471 -3.212 -0.179 H8 17O 25 17O H9 H9 H 0 1 N N N 28.760 66.470 3.107 4.373 1.105 2.005 H9 17O 26 17O H10 H10 H 0 1 N N N 31.312 69.043 5.077 4.894 1.668 -1.296 H10 17O 27 17O H11 H11 H 0 1 N N N 30.811 68.334 6.650 4.837 0.047 -2.062 H11 17O 28 17O H12 H12 H 0 1 N N N 33.416 66.635 5.679 1.782 0.624 -2.338 H12 17O 29 17O H13 H13 H 0 1 N N N 28.256 65.764 4.680 4.181 -0.671 2.158 H13 17O 30 17O H3 H3 H 0 1 N N N 31.286 61.273 3.792 -2.076 -2.522 0.998 H3 17O 31 # 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 17O OAC CAN DOUB N N 1 17O CAN CAP SING N N 2 17O OAB CAN SING N N 3 17O OAB H1 SING N N 4 17O CAP CAF DOUB N N 5 17O CAP NAK SING N N 6 17O NAK CAE SING N N 7 17O NAK H2 SING N N 8 17O CAE CAO DOUB N N 9 17O CAF SAM SING N N 10 17O CAF H5 SING N N 11 17O SAM CAS SING N N 12 17O CAS CAO SING N N 13 17O CAS CAQ SING N N 14 17O CAS H6 SING N N 15 17O CAO CAD SING N N 16 17O CAD OAA DOUB N N 17 17O CAD H8 SING N N 18 17O CAQ CAG SING Y N 19 17O NAJ NAT SING Y N 20 17O NAJ CAQ DOUB Y N 21 17O NAT CAR SING Y N 22 17O CAI NAT SING N N 23 17O CAI SAL SING N N 24 17O CAI H9 SING N N 25 17O CAI H13 SING N N 26 17O SAL CAH SING N N 27 17O CAH H10 SING N N 28 17O CAH H11 SING N N 29 17O CAR CAG DOUB Y N 30 17O CAR CAH SING N N 31 17O CAG H12 SING N N 32 17O CAE H3 SING N N 33 # 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 17O SMILES ACDLabs 12.01 "O=C(O)C3=CSC(c1nn2c(c1)CSC2)C(=CN3)C=O" 17O InChI InChI 1.03 "InChI=1S/C12H11N3O3S2/c16-3-7-2-13-10(12(17)18)5-20-11(7)9-1-8-4-19-6-15(8)14-9/h1-3,5,11,13H,4,6H2,(H,17,18)/t11-/m1/s1" 17O InChIKey InChI 1.03 BBUNPRSRYKGFTQ-LLVKDONJSA-N 17O SMILES_CANONICAL CACTVS 3.370 "OC(=O)C1=CS[C@H](C(=CN1)C=O)c2cc3CSCn3n2" 17O SMILES CACTVS 3.370 "OC(=O)C1=CS[CH](C(=CN1)C=O)c2cc3CSCn3n2" 17O SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c2n(nc1C3C(=CNC(=CS3)C(=O)O)C=O)CSC2" 17O SMILES "OpenEye OEToolkits" 1.7.6 "c1c2n(nc1C3C(=CNC(=CS3)C(=O)O)C=O)CSC2" # 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 17O "SYSTEMATIC NAME" ACDLabs 12.01 "(7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid" 17O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-(4,6-dihydropyrazolo[1,5-c][1,3]thiazol-2-yl)-6-methanoyl-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 17O "Create component" 2012-10-26 RCSB 17O "Initial release" 2013-07-31 RCSB #