data_CD6 # _chem_comp.id CD6 _chem_comp.name "(2R)-5-methylidene-2-{(1R)-2-oxo-1-[(phenylacetyl)amino]ethyl}-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 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-19 _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 332.374 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CD6 _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 3VFH _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 CD6 CAA CAA C 0 1 N N N 17.000 7.238 28.610 -5.293 1.150 0.817 CAA CD6 1 CD6 OAE OAE O 0 1 N N N 15.321 5.703 28.947 -1.866 3.017 -0.622 OAE CD6 2 CD6 OAF OAF O 0 1 N N N 15.317 13.059 27.976 2.091 -0.719 0.811 OAF CD6 3 CD6 OAG OAG O 0 1 N N N 12.497 10.152 29.760 0.759 -3.343 -0.734 OAG CD6 4 CD6 OAH OAH O 0 1 N N N 13.264 5.982 28.342 -4.038 3.074 -0.177 OAH CD6 5 CD6 CAI CAI C 0 1 Y N N 19.459 15.004 28.578 6.388 0.983 0.959 CAI CD6 6 CD6 CAJ CAJ C 0 1 Y N N 19.481 13.759 27.960 6.228 -0.168 0.210 CAJ CD6 7 CD6 CAK CAK C 0 1 Y N N 18.517 15.272 29.564 5.373 1.920 1.012 CAK CD6 8 CD6 CAL CAL C 0 1 Y N N 18.561 12.783 28.327 5.054 -0.381 -0.488 CAL CD6 9 CD6 CAM CAM C 0 1 Y N N 17.598 14.297 29.931 4.201 1.710 0.309 CAM CD6 10 CD6 CAN CAN C 0 1 N N N 16.529 9.313 27.529 -4.563 -1.135 0.227 CAN CD6 11 CD6 CAP CAP C 0 1 N N N 16.701 12.077 29.680 2.759 0.325 -1.197 CAP CD6 12 CD6 NAQ NAQ N 0 1 N N N 13.764 8.365 27.338 -2.023 0.287 -0.455 NAQ CD6 13 CD6 NAS NAS N 0 1 N N N 14.807 10.959 28.662 0.559 -0.730 -0.794 NAS CD6 14 CD6 SAU SAU S 0 1 N N N 15.617 9.804 26.029 -3.000 -1.921 0.737 SAU CD6 15 CD6 CAW CAW C 0 1 N N N 16.081 8.081 27.998 -4.347 0.363 0.314 CAW CD6 16 CD6 CAX CAX C 0 1 N N N 14.437 6.404 28.413 -3.030 2.413 -0.320 CAX CD6 17 CD6 CAY CAY C 0 1 N N N 15.538 12.081 28.687 1.780 -0.412 -0.320 CAY CD6 18 CD6 CAZ CAZ C 0 1 N N N 12.414 10.443 28.569 -0.131 -2.928 -0.031 CAZ CD6 19 CD6 CBA CBA C 0 1 N N N 14.756 7.651 27.898 -3.082 0.935 -0.163 CBA CD6 20 CD6 CBB CBB C 0 1 Y N N 17.620 13.052 29.313 4.039 0.557 -0.436 CBB CD6 21 CD6 CBD CBD C 0 1 N N R 13.945 9.705 26.741 -1.819 -1.152 -0.410 CBD CD6 22 CD6 CBE CBE C 0 1 N N R 13.657 10.808 27.760 -0.393 -1.447 0.059 CBE CD6 23 CD6 HAA HAA H 0 1 N N N 16.682 6.279 28.993 -6.264 0.742 1.058 HAA CD6 24 CD6 HAAA HAAA H 0 0 N N N 18.032 7.541 28.703 -5.089 2.196 0.990 HAAA CD6 25 CD6 HOAE HOAE H 0 0 N N N 14.940 4.885 29.245 -1.882 3.980 -0.714 HOAE CD6 26 CD6 HAI HAI H 0 1 N N N 20.173 15.762 28.292 7.303 1.147 1.508 HAI CD6 27 CD6 HAJ HAJ H 0 1 N N N 20.213 13.550 27.194 7.021 -0.900 0.169 HAJ CD6 28 CD6 HAK HAK H 0 1 N N N 18.499 16.239 30.045 5.496 2.817 1.601 HAK CD6 29 CD6 HAL HAL H 0 1 N N N 18.578 11.816 27.846 4.929 -1.280 -1.073 HAL CD6 30 CD6 HAM HAM H 0 1 N N N 16.866 14.506 30.697 3.409 2.443 0.349 HAM CD6 31 CD6 HAN HAN H 0 1 N N N 17.601 9.241 27.292 -4.806 -1.418 -0.798 HAN CD6 32 CD6 HANA HANA H 0 0 N N N 16.376 10.073 28.309 -5.369 -1.435 0.896 HANA CD6 33 CD6 HAP HAP H 0 1 N N N 16.322 12.290 30.691 2.968 -0.268 -2.087 HAP CD6 34 CD6 HAPA HAPA H 0 0 N N N 17.188 11.091 29.672 2.333 1.284 -1.492 HAPA CD6 35 CD6 HNAS HNAS H 0 0 N N N 15.050 10.205 29.273 0.310 -0.485 -1.699 HNAS CD6 36 CD6 HAZ HAZ H 0 1 N N N 11.448 10.441 28.087 -0.739 -3.619 0.534 HAZ CD6 37 CD6 HBD HBD H 0 1 N N N 13.255 9.821 25.892 -1.962 -1.568 -1.407 HBD CD6 38 CD6 HBE HBE H 0 1 N N N 13.474 11.752 27.226 -0.275 -1.119 1.091 HBE CD6 39 # 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 CD6 CAW CAA DOUB N N 1 CD6 CAA HAA SING N N 2 CD6 CAA HAAA SING N N 3 CD6 CAX OAE SING N N 4 CD6 OAE HOAE SING N N 5 CD6 OAF CAY DOUB N N 6 CD6 CAZ OAG DOUB N N 7 CD6 OAH CAX DOUB N N 8 CD6 CAJ CAI DOUB Y N 9 CD6 CAI CAK SING Y N 10 CD6 CAI HAI SING N N 11 CD6 CAJ CAL SING Y N 12 CD6 CAJ HAJ SING N N 13 CD6 CAK CAM DOUB Y N 14 CD6 CAK HAK SING N N 15 CD6 CAL CBB DOUB Y N 16 CD6 CAL HAL SING N N 17 CD6 CBB CAM SING Y N 18 CD6 CAM HAM SING N N 19 CD6 SAU CAN SING N N 20 CD6 CAN CAW SING N N 21 CD6 CAN HAN SING N N 22 CD6 CAN HANA SING N N 23 CD6 CAY CAP SING N N 24 CD6 CBB CAP SING N N 25 CD6 CAP HAP SING N N 26 CD6 CAP HAPA SING N N 27 CD6 CBD NAQ SING N N 28 CD6 NAQ CBA DOUB N N 29 CD6 CBE NAS SING N N 30 CD6 NAS CAY SING N N 31 CD6 NAS HNAS SING N N 32 CD6 SAU CBD SING N N 33 CD6 CBA CAW SING N N 34 CD6 CBA CAX SING N N 35 CD6 CBE CAZ SING N N 36 CD6 CAZ HAZ SING N N 37 CD6 CBD CBE SING N N 38 CD6 CBD HBD SING N N 39 CD6 CBE HBE SING N N 40 # 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 CD6 SMILES ACDLabs 12.01 "O=CC(NC(=O)Cc1ccccc1)C2N=C(C(=O)O)\C(=C)CS2" CD6 InChI InChI 1.03 "InChI=1S/C16H16N2O4S/c1-10-9-23-15(18-14(10)16(21)22)12(8-19)17-13(20)7-11-5-3-2-4-6-11/h2-6,8,12,15H,1,7,9H2,(H,17,20)(H,21,22)/t12-,15-/m1/s1" CD6 InChIKey InChI 1.03 ISCTZDPSWLBTMN-IUODEOHRSA-N CD6 SMILES_CANONICAL CACTVS 3.370 "OC(=O)C1=N[C@H](SCC1=C)[C@H](NC(=O)Cc2ccccc2)C=O" CD6 SMILES CACTVS 3.370 "OC(=O)C1=N[CH](SCC1=C)[CH](NC(=O)Cc2ccccc2)C=O" CD6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C=O)NC(=O)Cc2ccccc2" CD6 SMILES "OpenEye OEToolkits" 1.7.6 "C=C1CSC(N=C1C(=O)O)C(C=O)NC(=O)Cc2ccccc2" # 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 CD6 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-5-methylidene-2-{(1R)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid" CD6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-5-methylidene-2-[(1R)-2-oxidanylidene-1-(2-phenylethanoylamino)ethyl]-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 CD6 "Create component" 2012-01-19 RCSB CD6 "Other modification" 2012-01-20 RCSB CD6 "Initial release" 2012-09-14 RCSB #