data_4OV # _chem_comp.id 4OV _chem_comp.name "(2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C19 H24 N4 O7 S" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-29 _chem_comp.pdbx_modified_date 2015-05-15 _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 452.481 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 4ZJ2 _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 4OV C14 C1 C 0 1 N N N -15.703 10.311 -19.967 2.528 3.040 -1.133 C14 4OV 1 4OV C16 C2 C 0 1 N N N -15.418 6.626 -17.331 0.736 -1.553 -0.071 C16 4OV 2 4OV C13 C3 C 0 1 N N N -18.553 10.409 -20.551 1.469 4.462 0.845 C13 4OV 3 4OV C8 C4 C 0 1 N N N -18.765 5.347 -17.699 -2.724 -1.370 -1.237 C8 4OV 4 4OV C3 C5 C 0 1 Y N N -22.126 8.609 -17.595 -6.053 1.043 0.364 C3 4OV 5 4OV C2 C6 C 0 1 Y N N -22.347 8.503 -18.953 -6.023 0.876 1.736 C2 4OV 6 4OV S1 S1 S 0 1 N N N -17.786 6.407 -20.744 -0.565 0.923 1.248 S1 4OV 7 4OV C6 C7 C 0 1 Y N N -21.117 6.444 -18.979 -4.716 -1.112 1.465 C6 4OV 8 4OV C4 C8 C 0 1 Y N N -21.367 7.635 -16.942 -5.420 0.130 -0.458 C4 4OV 9 4OV C7 C9 C 0 1 N N R -20.087 5.641 -16.975 -4.051 -1.937 -0.803 C7 4OV 10 4OV C11 C10 C 0 1 N N N -17.839 9.098 -20.264 0.834 3.134 0.523 C11 4OV 11 4OV O2 O1 O 0 1 N N N -16.181 11.374 -19.649 3.204 2.340 -2.065 O2 4OV 12 4OV O3 O2 O 0 1 N N N -14.495 10.250 -20.210 2.869 4.174 -0.859 O3 4OV 13 4OV C12 C11 C 0 1 N N N -16.535 9.069 -19.987 1.370 2.434 -0.449 C12 4OV 14 4OV N3 N1 N 0 1 N N N -15.845 7.921 -19.693 0.969 1.186 -0.907 N3 4OV 15 4OV C10 C12 C 0 1 N N N -18.692 7.885 -20.183 -0.357 2.727 1.342 C10 4OV 16 4OV C9 C13 C 0 1 N N R -16.359 6.580 -19.652 -0.342 0.632 -0.537 C9 4OV 17 4OV C15 C14 C 0 1 N N R -16.510 6.054 -18.209 -0.374 -0.870 -0.828 C15 4OV 18 4OV O4 O3 O 0 1 N N N -15.642 7.548 -16.562 0.476 -2.411 0.738 O4 4OV 19 4OV OG O4 O 0 1 N N N -14.180 6.307 -17.766 2.013 -1.206 -0.295 OG 4OV 20 4OV CB C15 C 0 1 N N N -13.108 7.138 -17.428 3.030 -1.905 0.470 CB 4OV 21 4OV CA C16 C 0 1 N N S -12.538 6.775 -16.052 4.413 -1.378 0.080 CA 4OV 22 4OV C C17 C 0 1 N N N -11.159 7.424 -15.921 5.458 -2.014 0.960 C 4OV 23 4OV O O5 O 0 1 N N N -10.257 7.088 -16.694 6.109 -2.945 0.548 O 4OV 24 4OV N N2 N 0 1 N N N -13.441 7.027 -14.976 4.686 -1.711 -1.324 N 4OV 25 4OV N2 N3 N 0 1 N N N -17.840 6.294 -17.659 -1.664 -1.422 -0.406 N2 4OV 26 4OV O1 O6 O 0 1 N N N -18.583 4.294 -18.258 -2.610 -0.865 -2.334 O1 4OV 27 4OV N1 N4 N 0 1 N N N -20.815 4.374 -16.837 -4.881 -2.201 -1.985 N1 4OV 28 4OV C5 C18 C 0 1 Y N N -20.833 6.585 -17.631 -4.752 -0.948 0.093 C5 4OV 29 4OV C1 C19 C 0 1 Y N N -21.875 7.407 -19.643 -5.359 -0.205 2.286 C1 4OV 30 4OV H1 H1 H 0 1 N N N -17.818 11.227 -20.586 0.928 4.934 1.666 H1 4OV 31 4OV H2 H2 H 0 1 N N N -19.071 10.340 -21.519 2.508 4.307 1.136 H2 4OV 32 4OV H3 H3 H 0 1 N N N -19.286 10.609 -19.756 1.430 5.106 -0.033 H3 4OV 33 4OV H4 H4 H 0 1 N N N -22.537 9.440 -17.041 -6.575 1.885 -0.066 H4 4OV 34 4OV H5 H5 H 0 1 N N N -22.889 9.278 -19.475 -6.517 1.589 2.378 H5 4OV 35 4OV H6 H6 H 0 1 N N N -20.749 5.584 -19.518 -4.187 -1.950 1.895 H6 4OV 36 4OV H7 H7 H 0 1 N N N -21.201 7.714 -15.878 -5.447 0.258 -1.530 H7 4OV 37 4OV H8 H8 H 0 1 N N N -19.836 6.005 -15.968 -3.887 -2.868 -0.259 H8 4OV 38 4OV H10 H10 H 0 1 N N N -15.501 12.037 -19.637 3.953 2.781 -2.488 H10 4OV 39 4OV H11 H11 H 0 1 N N N -19.578 8.026 -20.819 -1.250 3.217 0.954 H11 4OV 40 4OV H12 H12 H 0 1 N N N -19.009 7.738 -19.140 -0.202 3.022 2.380 H12 4OV 41 4OV H13 H13 H 0 1 N N N -15.602 5.936 -20.123 -1.130 1.136 -1.097 H13 4OV 42 4OV H14 H14 H 0 1 N N N -16.355 4.966 -18.250 -0.241 -1.036 -1.897 H14 4OV 43 4OV H15 H15 H 0 1 N N N -12.317 7.029 -18.184 2.864 -1.737 1.534 H15 4OV 44 4OV H16 H16 H 0 1 N N N -13.455 8.182 -17.409 2.975 -2.973 0.257 H16 4OV 45 4OV H17 H17 H 0 1 N N N -12.360 5.690 -16.077 4.439 -0.296 0.209 H17 4OV 46 4OV H H19 H 0 1 N N N -13.010 6.770 -14.111 5.566 -1.319 -1.624 H19 4OV 47 4OV HN H20 H 0 1 N N N -13.673 8.000 -14.956 4.667 -2.710 -1.469 H20 4OV 48 4OV H22 H22 H 0 1 N N N -18.055 7.180 -17.249 -1.755 -1.825 0.472 H22 4OV 49 4OV H23 H23 H 0 1 N N N -21.683 4.537 -16.367 -5.047 -1.353 -2.507 H23 4OV 50 4OV H24 H24 H 0 1 N N N -20.994 3.992 -17.744 -4.463 -2.909 -2.570 H24 4OV 51 4OV H26 H26 H 0 1 N N N -22.092 7.295 -20.695 -5.332 -0.333 3.358 H26 4OV 52 4OV OXT O7 O 0 1 N Y N -10.936 8.329 -14.989 5.667 -1.547 2.201 O5 4OV 53 4OV H9 H9 H 0 1 N N N -15.103 7.890 -20.363 1.561 0.672 -1.478 H9 4OV 54 4OV HXT H18 H 0 1 N Y N -10.035 8.625 -15.043 6.348 -1.987 2.727 H18 4OV 55 # 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 4OV S1 C10 SING N N 1 4OV S1 C9 SING N N 2 4OV C13 C11 SING N N 3 4OV C11 C10 SING N N 4 4OV C11 C12 DOUB N N 5 4OV O3 C14 DOUB N N 6 4OV C12 C14 SING N N 7 4OV C12 N3 SING N N 8 4OV C14 O2 SING N N 9 4OV N3 C9 SING N N 10 4OV C9 C15 SING N N 11 4OV C1 C6 DOUB Y N 12 4OV C1 C2 SING Y N 13 4OV C6 C5 SING Y N 14 4OV C2 C3 DOUB Y N 15 4OV O1 C8 DOUB N N 16 4OV C15 N2 SING N N 17 4OV C15 C16 SING N N 18 4OV OG CB SING N N 19 4OV OG C16 SING N N 20 4OV C8 N2 SING N N 21 4OV C8 C7 SING N N 22 4OV C5 C7 SING N N 23 4OV C5 C4 DOUB Y N 24 4OV C3 C4 SING Y N 25 4OV CB CA SING N N 26 4OV C16 O4 DOUB N N 27 4OV C7 N1 SING N N 28 4OV O C DOUB N N 29 4OV CA C SING N N 30 4OV CA N SING N N 31 4OV C13 H1 SING N N 32 4OV C13 H2 SING N N 33 4OV C13 H3 SING N N 34 4OV C3 H4 SING N N 35 4OV C2 H5 SING N N 36 4OV C6 H6 SING N N 37 4OV C4 H7 SING N N 38 4OV C7 H8 SING N N 39 4OV O2 H10 SING N N 40 4OV C10 H11 SING N N 41 4OV C10 H12 SING N N 42 4OV C9 H13 SING N N 43 4OV C15 H14 SING N N 44 4OV CB H15 SING N N 45 4OV CB H16 SING N N 46 4OV CA H17 SING N N 47 4OV N H SING N N 48 4OV N HN SING N N 49 4OV N2 H22 SING N N 50 4OV N1 H23 SING N N 51 4OV N1 H24 SING N N 52 4OV C1 H26 SING N N 53 4OV C OXT SING N N 54 4OV N3 H9 SING N N 55 4OV OXT HXT SING N N 56 # 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 4OV SMILES ACDLabs 12.01 "C(O)(=O)C1=C(C)CSC(N1)C(C(=O)OCC(C(O)=O)N)NC(C(N)c2ccccc2)=O" 4OV InChI InChI 1.03 "InChI=1S/C19H24N4O7S/c1-9-8-31-16(23-13(9)18(27)28)14(19(29)30-7-11(20)17(25)26)22-15(24)12(21)10-5-3-2-4-6-10/h2-6,11-12,14,16,23H,7-8,20-21H2,1H3,(H,22,24)(H,25,26)(H,27,28)/t11-,12+,14-,16+/m0/s1" 4OV InChIKey InChI 1.03 MDWSKJLKCDZDJQ-CQJJVWNLSA-N 4OV SMILES_CANONICAL CACTVS 3.385 "CC1=C(N[C@H](SC1)[C@H](NC(=O)[C@H](N)c2ccccc2)C(=O)OC[C@H](N)C(O)=O)C(O)=O" 4OV SMILES CACTVS 3.385 "CC1=C(N[CH](SC1)[CH](NC(=O)[CH](N)c2ccccc2)C(=O)OC[CH](N)C(O)=O)C(O)=O" 4OV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC1=C(N[C@H](SC1)[C@@H](C(=O)OC[C@@H](C(=O)O)N)NC(=O)[C@@H](c2ccccc2)N)C(=O)O" 4OV SMILES "OpenEye OEToolkits" 1.9.2 "CC1=C(NC(SC1)C(C(=O)OCC(C(=O)O)N)NC(=O)C(c2ccccc2)N)C(=O)O" # 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 4OV "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid" 4OV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-[(1R)-2-[(2S)-2-azanyl-3-oxidanyl-3-oxidanylidene-propoxy]-1-[[(2R)-2-azanyl-2-phenyl-ethanoyl]amino]-2-oxidanylidene-ethyl]-5-methyl-3,6-dihydro-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 4OV "Create component" 2015-04-29 RCSB 4OV "Initial release" 2015-05-20 RCSB #