data_63V # _chem_comp.id 63V _chem_comp.name "(2S)-5-methylidene-2-{(1R)-2-oxo-1-[(thiophen-2-ylacetyl)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 "C14 H14 N2 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-21 _chem_comp.pdbx_modified_date 2016-12-09 _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 338.402 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 63V _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 5HLD _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 63V OAU O1 O 0 1 N N N -3.273 14.236 60.295 -5.146 -2.185 -0.370 OAU 63V 1 63V CAK C1 C 0 1 N N N -3.693 14.711 61.380 -3.964 -1.921 -0.297 CAK 63V 2 63V OAV O2 O 0 1 N N N -2.936 14.837 62.374 -3.059 -2.912 -0.183 OAV 63V 3 63V CAD C2 C 0 1 N N N -5.101 15.181 61.513 -3.514 -0.504 -0.339 CAD 63V 4 63V NAC N1 N 0 1 N N N -5.239 16.468 61.997 -2.257 -0.301 -0.392 NAC 63V 5 63V CAE C3 C 0 1 N N N -6.200 14.473 60.956 -4.561 0.525 -0.322 CAE 63V 6 63V CAJ C4 C 0 1 N N N -6.161 12.972 61.226 -5.816 0.201 -0.024 CAJ 63V 7 63V CAF C5 C 0 1 N N N -7.540 14.949 61.180 -4.197 1.959 -0.649 CAF 63V 8 63V SAA S1 S 0 1 N N N -7.735 16.290 62.410 -2.618 2.304 0.195 SAA 63V 9 63V CB C6 C 0 1 N N S -6.388 17.109 61.472 -1.564 0.976 -0.464 CB 63V 10 63V CA C7 C 0 1 N N R -6.348 18.591 61.370 -0.274 0.899 0.354 CA 63V 11 63V C C8 C 0 1 N N N -5.147 19.129 60.947 -0.596 0.467 1.761 C 63V 12 63V O O3 O 0 1 N N N -4.558 18.698 59.956 -0.116 -0.548 2.206 O 63V 13 63V N N2 N 0 1 N N N -7.200 18.674 60.201 0.636 -0.072 -0.259 N 63V 14 63V CAM C9 C 0 1 N N N -8.605 19.042 60.206 1.965 0.031 -0.061 CAM 63V 15 63V OAO O4 O 0 1 N N N -9.198 19.289 61.231 2.408 0.927 0.625 OAO 63V 16 63V CAN C10 C 0 1 N N N -9.366 19.071 58.863 2.900 -0.969 -0.692 CAN 63V 17 63V CAP C11 C 0 1 Y N N -9.670 17.623 58.508 4.321 -0.632 -0.318 CAP 63V 18 63V SAT S2 S 0 1 Y N N -10.748 16.649 59.382 5.385 0.431 -1.229 SAT 63V 19 63V CAS C12 C 0 1 Y N N -10.514 15.234 58.389 6.681 0.179 -0.067 CAS 63V 20 63V CAR C13 C 0 1 Y N N -9.560 15.565 57.355 6.266 -0.647 0.895 CAR 63V 21 63V CAQ C14 C 0 1 Y N N -9.097 16.942 57.454 4.962 -1.091 0.759 CAQ 63V 22 63V H1 H1 H 0 1 N N N -2.066 14.527 62.151 -3.399 -3.817 -0.164 H1 63V 23 63V H6 H6 H 0 1 N N N -5.347 12.547 61.794 -6.602 0.935 -0.126 H6 63V 24 63V H7 H7 H 0 1 N N N -6.947 12.335 60.849 -6.049 -0.795 0.321 H7 63V 25 63V H9 H9 H 0 1 N N N -7.929 15.318 60.219 -4.078 2.078 -1.725 H9 63V 26 63V H10 H10 H 0 1 N N N -8.146 14.095 61.517 -4.971 2.633 -0.281 H10 63V 27 63V H11 H11 H 0 1 N N N -6.531 16.732 60.448 -1.317 1.194 -1.503 H11 63V 28 63V H12 H12 H 0 1 N N N -6.779 19.085 62.253 0.202 1.879 0.375 H12 63V 29 63V H13 H13 H 0 1 N N N -4.714 19.949 61.501 -1.256 1.064 2.372 H13 63V 30 63V H14 H14 H 0 1 N N N -6.786 18.460 59.316 0.281 -0.789 -0.808 H14 63V 31 63V H15 H15 H 0 1 N N N -8.742 19.531 58.082 2.658 -1.969 -0.335 H15 63V 32 63V H16 H16 H 0 1 N N N -10.301 19.641 58.968 2.792 -0.933 -1.776 H16 63V 33 63V H17 H17 H 0 1 N N N -10.998 14.278 58.523 7.663 0.626 -0.122 H17 63V 34 63V H18 H18 H 0 1 N N N -9.229 14.871 56.597 6.897 -0.942 1.720 H18 63V 35 63V H19 H19 H 0 1 N N N -8.382 17.383 56.775 4.500 -1.764 1.467 H19 63V 36 # 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 63V CAR CAQ SING Y N 1 63V CAR CAS DOUB Y N 2 63V CAQ CAP DOUB Y N 3 63V CAS SAT SING Y N 4 63V CAP CAN SING N N 5 63V CAP SAT SING Y N 6 63V CAN CAM SING N N 7 63V O C DOUB N N 8 63V N CAM SING N N 9 63V N CA SING N N 10 63V CAM OAO DOUB N N 11 63V OAU CAK DOUB N N 12 63V C CA SING N N 13 63V CAE CAF SING N N 14 63V CAE CAJ DOUB N N 15 63V CAE CAD SING N N 16 63V CAF SAA SING N N 17 63V CA CB SING N N 18 63V CAK CAD SING N N 19 63V CAK OAV SING N N 20 63V CB NAC SING N N 21 63V CB SAA SING N N 22 63V CAD NAC DOUB N N 23 63V OAV H1 SING N N 24 63V CAJ H6 SING N N 25 63V CAJ H7 SING N N 26 63V CAF H9 SING N N 27 63V CAF H10 SING N N 28 63V CB H11 SING N N 29 63V CA H12 SING N N 30 63V C H13 SING N N 31 63V N H14 SING N N 32 63V CAN H15 SING N N 33 63V CAN H16 SING N N 34 63V CAS H17 SING N N 35 63V CAR H18 SING N N 36 63V CAQ H19 SING N N 37 # 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 63V SMILES ACDLabs 12.01 "O=C(C\1=NC(SCC/1=C)C(C=O)NC(=O)Cc2sccc2)O" 63V InChI InChI 1.03 "InChI=1S/C14H14N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13H,1,5,7H2,(H,15,18)(H,19,20)/t10-,13+/m1/s1" 63V InChIKey InChI 1.03 FYGLCWWPHIWVKN-MFKMUULPSA-N 63V SMILES_CANONICAL CACTVS 3.385 "OC(=O)C1=N[C@@H](SCC1=C)[C@H](NC(=O)Cc2sccc2)C=O" 63V SMILES CACTVS 3.385 "OC(=O)C1=N[CH](SCC1=C)[CH](NC(=O)Cc2sccc2)C=O" 63V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C=C1CS[C@H](N=C1C(=O)O)[C@@H](C=O)NC(=O)Cc2cccs2" 63V SMILES "OpenEye OEToolkits" 2.0.4 "C=C1CSC(N=C1C(=O)O)C(C=O)NC(=O)Cc2cccs2" # 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 63V "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-5-methylidene-2-{(1R)-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid" 63V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-5-methylidene-2-[(1~{R})-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-2~{H}-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 63V "Create component" 2016-01-21 RCSB 63V "Initial release" 2016-12-14 RCSB #