data_CD8 # _chem_comp.id CD8 _chem_comp.name "(2R)-2-[(1S)-1-(benzoylamino)-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-12 _chem_comp.pdbx_modified_date 2012-09-14 _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 348.374 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CD8 _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 3VFF _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 CD8 CAA CAA C 0 1 N N N 20.138 12.645 9.477 4.792 -1.383 -0.420 CAA CD8 1 CD8 CAC CAC C 0 1 N N N 25.172 17.808 9.298 -0.131 2.212 2.766 CAC CD8 2 CD8 OAF OAF O 0 1 N N N 21.771 11.034 9.592 3.342 -3.297 0.286 OAF CD8 3 CD8 OAG OAG O 0 1 N N N 23.536 17.936 7.690 -1.559 0.899 -1.561 OAG CD8 4 CD8 OAH OAH O 0 1 N N N 24.553 15.878 7.623 -1.409 3.161 -0.287 OAH CD8 5 CD8 OAI OAI O 0 1 N N N 23.739 11.378 10.265 1.278 -3.049 1.055 OAI CD8 6 CD8 CAJ CAJ C 0 1 Y N N 18.807 18.257 6.325 -5.429 -1.856 -0.105 CAJ CD8 7 CD8 CAK CAK C 0 1 Y N N 19.115 16.974 6.730 -5.056 -1.360 -1.342 CAK CD8 8 CD8 CAL CAL C 0 1 Y N N 19.733 19.269 6.501 -4.654 -1.599 1.012 CAL CD8 9 CD8 CAM CAM C 0 1 Y N N 20.346 16.711 7.311 -3.908 -0.607 -1.469 CAM CD8 10 CD8 CAN CAN C 0 1 Y N N 20.965 19.003 7.082 -3.503 -0.846 0.899 CAN CD8 11 CD8 CAO CAO C 0 1 N N N 20.637 14.867 10.044 3.695 0.588 -1.429 CAO CD8 12 CD8 NAQ NAQ N 0 1 N N N 23.348 13.899 10.624 1.302 -0.534 -0.030 NAQ CD8 13 CD8 NAS NAS N 0 1 N N N 22.386 16.580 9.081 -1.132 0.715 0.611 NAS CD8 14 CD8 OAT OAT O 0 1 N N N 24.199 17.406 10.256 0.712 1.641 1.763 OAT CD8 15 CD8 SAV SAV S 0 1 N N N 21.498 15.695 11.388 2.605 1.763 -0.560 SAV CD8 16 CD8 CAX CAX C 0 1 N N N 21.056 13.563 9.939 3.670 -0.701 -0.631 CAX CD8 17 CD8 CAY CAY C 0 1 N N N 22.624 11.808 10.010 2.372 -2.582 0.427 CAY CD8 18 CD8 CAZ CAZ C 0 1 N N N 22.489 17.429 8.072 -1.889 0.463 -0.475 CAZ CD8 19 CD8 CBA CBA C 0 1 N N N 24.569 15.555 8.797 -0.259 2.883 -0.044 CBA CD8 20 CD8 CBB CBB C 0 1 N N N 22.344 13.131 10.205 2.394 -1.189 -0.094 CBB CD8 21 CD8 CBC CBC C 0 1 Y N N 21.275 17.719 7.481 -3.121 -0.344 -0.346 CBC CD8 22 CD8 CBE CBE C 0 1 N N R 23.228 15.335 10.933 1.051 0.824 -0.486 CBE CD8 23 CD8 CBF CBF C 0 1 N N S 23.606 16.226 9.765 0.089 1.514 0.483 CBF CD8 24 CD8 HAA HAA H 0 1 N N N 20.430 11.616 9.330 5.706 -1.085 -0.912 HAA CD8 25 CD8 HAAA HAAA H 0 0 N N N 19.126 12.955 9.261 4.791 -2.232 0.248 HAAA CD8 26 CD8 HAC HAC H 0 1 N N N 25.664 18.730 9.640 -0.510 3.173 2.417 HAC CD8 27 CD8 HACA HACA H 0 0 N N N 25.923 17.013 9.183 -0.968 1.542 2.963 HACA CD8 28 CD8 HACB HACB H 0 0 N N N 24.681 17.991 8.331 0.441 2.358 3.682 HACB CD8 29 CD8 HOAI HOAI H 0 0 N N N 23.768 10.446 10.085 1.311 -3.960 1.377 HOAI CD8 30 CD8 HAJ HAJ H 0 1 N N N 17.849 18.469 5.874 -6.331 -2.442 -0.010 HAJ CD8 31 CD8 HAK HAK H 0 1 N N N 18.399 16.177 6.595 -5.665 -1.565 -2.210 HAK CD8 32 CD8 HAL HAL H 0 1 N N N 19.496 20.274 6.184 -4.951 -1.988 1.975 HAL CD8 33 CD8 HAM HAM H 0 1 N N N 20.581 15.708 7.634 -3.618 -0.221 -2.435 HAM CD8 34 CD8 HAN HAN H 0 1 N N N 21.680 19.800 7.222 -2.899 -0.646 1.771 HAN CD8 35 CD8 HAO HAO H 0 1 N N N 20.847 15.392 9.101 3.323 0.409 -2.437 HAO CD8 36 CD8 HAOA HAOA H 0 0 N N N 19.555 14.885 10.241 4.710 0.982 -1.470 HAOA CD8 37 CD8 HNAS HNAS H 0 0 N N N 21.503 16.201 9.357 -1.396 0.367 1.477 HNAS CD8 38 CD8 HBA HBA H 0 1 N N N 25.259 14.801 9.147 0.519 3.614 -0.203 HBA CD8 39 CD8 HBE HBE H 0 1 N N N 23.839 15.591 11.811 0.600 0.794 -1.478 HBE CD8 40 # 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 CD8 CAA CAX DOUB N N 1 CD8 CAA HAA SING N N 2 CD8 CAA HAAA SING N N 3 CD8 CAC OAT SING N N 4 CD8 CAC HAC SING N N 5 CD8 CAC HACA SING N N 6 CD8 CAC HACB SING N N 7 CD8 OAF CAY DOUB N N 8 CD8 OAG CAZ DOUB N N 9 CD8 OAH CBA DOUB N N 10 CD8 CAY OAI SING N N 11 CD8 OAI HOAI SING N N 12 CD8 CAJ CAL DOUB Y N 13 CD8 CAJ CAK SING Y N 14 CD8 CAJ HAJ SING N N 15 CD8 CAK CAM DOUB Y N 16 CD8 CAK HAK SING N N 17 CD8 CAL CAN SING Y N 18 CD8 CAL HAL SING N N 19 CD8 CAM CBC SING Y N 20 CD8 CAM HAM SING N N 21 CD8 CAN CBC DOUB Y N 22 CD8 CAN HAN SING N N 23 CD8 CAX CAO SING N N 24 CD8 CAO SAV SING N N 25 CD8 CAO HAO SING N N 26 CD8 CAO HAOA SING N N 27 CD8 CBB NAQ DOUB N N 28 CD8 NAQ CBE SING N N 29 CD8 CAZ NAS SING N N 30 CD8 NAS CBF SING N N 31 CD8 NAS HNAS SING N N 32 CD8 CBF OAT SING N N 33 CD8 CBE SAV SING N N 34 CD8 CAX CBB SING N N 35 CD8 CAY CBB SING N N 36 CD8 CBC CAZ SING N N 37 CD8 CBA CBF SING N N 38 CD8 CBA HBA SING N N 39 CD8 CBF CBE SING N N 40 CD8 CBE HBE SING N N 41 # 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 CD8 SMILES ACDLabs 12.01 "O=CC(OC)(NC(=O)c1ccccc1)C2N=C(C(=O)O)\C(=C)CS2" CD8 InChI InChI 1.03 "InChI=1S/C16H16N2O5S/c1-10-8-24-15(17-12(10)14(21)22)16(9-19,23-2)18-13(20)11-6-4-3-5-7-11/h3-7,9,15H,1,8H2,2H3,(H,18,20)(H,21,22)/t15-,16+/m1/s1" CD8 InChIKey InChI 1.03 DDPBNTJUSOYARI-CVEARBPZSA-N CD8 SMILES_CANONICAL CACTVS 3.370 "CO[C@@](NC(=O)c1ccccc1)(C=O)[C@H]2SCC(=C)C(=N2)C(O)=O" CD8 SMILES CACTVS 3.370 "CO[C](NC(=O)c1ccccc1)(C=O)[CH]2SCC(=C)C(=N2)C(O)=O" CD8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CO[C@@](C=O)([C@@H]1N=C(C(=C)CS1)C(=O)O)NC(=O)c2ccccc2" CD8 SMILES "OpenEye OEToolkits" 1.7.6 "COC(C=O)(C1N=C(C(=C)CS1)C(=O)O)NC(=O)c2ccccc2" # 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 CD8 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-[(1S)-1-(benzoylamino)-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid" CD8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-[(1S)-1-benzamido-1-methoxy-2-oxidanylidene-ethyl]-5-methylidene-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 CD8 "Create component" 2012-01-12 RCSB CD8 "Modify leaving atom flag" 2012-01-19 RCSB CD8 "Other modification" 2012-01-20 RCSB CD8 "Initial release" 2012-09-14 RCSB #