data_EPW # _chem_comp.id EPW _chem_comp.name "Cystargolide B- bound form" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H30 N2 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-06 _chem_comp.pdbx_modified_date 2018-09-07 _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 374.429 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EPW _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 6G7F _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 EPW C4 C1 C 0 1 N N S 11.557 -139.123 12.717 -3.702 0.446 -0.286 C4 EPW 1 EPW C5 C2 C 0 1 N N N 10.315 -138.281 12.917 -4.988 1.245 -0.509 C5 EPW 2 EPW C6 C3 C 0 1 N N N 10.693 -136.856 12.677 -4.648 2.730 -0.648 C6 EPW 3 EPW C7 C4 C 0 1 N N N 9.788 -138.371 14.319 -5.675 0.758 -1.786 C7 EPW 4 EPW C15 C5 C 0 1 N N N 13.625 -142.142 16.400 0.504 -1.653 -0.725 C15 EPW 5 EPW C17 C6 C 0 1 N N N 13.937 -143.257 15.439 0.440 -0.943 -2.079 C17 EPW 6 EPW C21 C7 C 0 1 N N S 11.139 -140.135 19.373 4.130 0.490 0.414 C21 EPW 7 EPW C22 C8 C 0 1 N N N 9.674 -139.830 19.508 5.261 -0.209 1.171 C22 EPW 8 EPW C24 C9 C 0 1 N N N 9.210 -139.506 18.114 5.627 -1.510 0.453 C24 EPW 9 EPW C1 C10 C 0 1 N N N 11.947 -138.880 11.291 -4.045 -1.002 -0.050 C1 EPW 10 EPW O3 O1 O 0 1 N N N 12.921 -138.219 11.034 -3.731 -1.536 0.987 O3 EPW 11 EPW C9 C11 C 0 1 N N R 11.272 -140.640 12.792 -2.963 1.000 0.934 C9 EPW 12 EPW O10 O2 O 0 1 N N N 12.362 -141.363 12.255 -3.801 0.894 2.087 O10 EPW 13 EPW C11 C12 C 0 1 N N N 11.010 -141.199 14.153 -1.699 0.211 1.157 C11 EPW 14 EPW O12 O3 O 0 1 N N N 9.903 -141.600 14.462 -1.566 -0.448 2.166 O12 EPW 15 EPW N13 N1 N 0 1 N N N 12.115 -141.298 14.882 -0.717 0.237 0.234 N13 EPW 16 EPW C14 C13 C 0 1 N N S 12.196 -141.799 16.236 0.465 -0.614 0.398 C14 EPW 17 EPW C16 C14 C 0 1 N N N 13.809 -142.634 17.809 -0.690 -2.599 -0.587 C16 EPW 18 EPW C18 C15 C 0 1 N N N 12.050 -140.750 17.259 1.708 0.236 0.341 C18 EPW 19 EPW O19 O4 O 0 1 N N N 12.639 -139.697 17.152 1.616 1.434 0.179 O19 EPW 20 EPW N20 N2 N 0 1 N N N 11.343 -141.095 18.308 2.921 -0.336 0.469 N20 EPW 21 EPW C25 C16 C 0 1 N N N 11.643 -140.749 20.668 4.536 0.690 -1.024 C25 EPW 22 EPW O26 O5 O 0 1 N N N 12.525 -141.622 20.599 3.883 0.193 -1.911 O26 EPW 23 EPW O27 O6 O 0 1 N N N 11.131 -140.331 21.713 5.623 1.420 -1.319 O27 EPW 24 EPW C23 C17 C 0 1 N N N 8.912 -141.049 19.938 6.485 0.708 1.219 C23 EPW 25 EPW H1 H1 H 0 1 N N N 12.357 -138.835 13.414 -3.065 0.530 -1.166 H1 EPW 26 EPW H2 H2 H 0 1 N N N 9.537 -138.590 12.203 -5.656 1.103 0.340 H2 EPW 27 EPW H3 H3 H 0 1 N N N 9.811 -136.214 12.814 -3.936 2.866 -1.462 H3 EPW 28 EPW H4 H4 H 0 1 N N N 11.477 -136.560 13.390 -5.557 3.293 -0.863 H4 EPW 29 EPW H5 H5 H 0 1 N N N 11.071 -136.745 11.650 -4.209 3.091 0.282 H5 EPW 30 EPW H6 H6 H 0 1 N N N 9.497 -139.409 14.536 -5.918 -0.300 -1.687 H6 EPW 31 EPW H7 H7 H 0 1 N N N 10.569 -138.054 15.025 -6.591 1.327 -1.945 H7 EPW 32 EPW H8 H8 H 0 1 N N N 8.911 -137.715 14.424 -5.007 0.900 -2.635 H8 EPW 33 EPW H9 H9 H 0 1 N N N 14.266 -141.270 16.205 1.430 -2.224 -0.658 H9 EPW 34 EPW H10 H10 H 0 1 N N N 14.996 -143.538 15.534 -0.520 -0.434 -2.177 H10 EPW 35 EPW H11 H11 H 0 1 N N N 13.304 -144.127 15.669 1.246 -0.213 -2.145 H11 EPW 36 EPW H12 H12 H 0 1 N N N 13.738 -142.921 14.411 0.546 -1.675 -2.879 H12 EPW 37 EPW H13 H13 H 0 1 N N N 11.693 -139.208 19.167 3.930 1.458 0.873 H13 EPW 38 EPW H14 H14 H 0 1 N N N 9.502 -138.987 20.193 4.934 -0.433 2.186 H14 EPW 39 EPW H15 H15 H 0 1 N N N 8.136 -139.269 18.130 5.953 -1.286 -0.562 H15 EPW 40 EPW H16 H16 H 0 1 N N N 9.771 -138.640 17.733 6.432 -2.008 0.992 H16 EPW 41 EPW H17 H17 H 0 1 N N N 9.385 -140.372 17.459 4.755 -2.163 0.418 H17 EPW 42 EPW H19 H19 H 0 1 N N N 10.382 -140.832 12.175 -2.712 2.047 0.762 H19 EPW 43 EPW H20 H20 H 0 1 N N N 12.180 -142.294 12.304 -4.064 -0.012 2.300 H20 EPW 44 EPW H21 H21 H 0 1 N N N 12.969 -140.999 14.456 -0.792 0.819 -0.538 H21 EPW 45 EPW H22 H22 H 0 1 N N N 11.534 -142.659 16.416 0.416 -1.122 1.361 H22 EPW 46 EPW H23 H23 H 0 1 N N N 13.582 -141.821 18.514 -1.616 -2.027 -0.654 H23 EPW 47 EPW H24 H24 H 0 1 N N N 13.130 -143.480 17.993 -0.662 -3.339 -1.387 H24 EPW 48 EPW H25 H25 H 0 1 N N N 14.850 -142.961 17.950 -0.644 -3.105 0.377 H25 EPW 49 EPW H26 H26 H 0 1 N N N 10.949 -142.012 18.372 2.995 -1.295 0.598 H26 EPW 50 EPW H27 H27 H 0 1 N N N 11.516 -140.780 22.456 5.844 1.520 -2.255 H27 EPW 51 EPW H28 H28 H 0 1 N N N 9.215 -141.331 20.957 6.224 1.635 1.730 H28 EPW 52 EPW H29 H29 H 0 1 N N N 7.834 -140.831 19.923 7.291 0.210 1.759 H29 EPW 53 EPW H30 H30 H 0 1 N N N 9.128 -141.879 19.249 6.812 0.932 0.204 H30 EPW 54 EPW OXT OXT O 0 1 N Y N 11.236 -139.575 10.394 -4.700 -1.699 -0.993 OXT EPW 55 EPW H18 H18 H 0 1 N N N 11.619 -139.464 9.532 -4.898 -2.624 -0.796 H18 EPW 56 # 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 EPW O3 C1 DOUB N N 1 EPW C1 C4 SING N N 2 EPW O10 C9 SING N N 3 EPW C6 C5 SING N N 4 EPW C4 C9 SING N N 5 EPW C4 C5 SING N N 6 EPW C9 C11 SING N N 7 EPW C5 C7 SING N N 8 EPW C11 O12 DOUB N N 9 EPW C11 N13 SING N N 10 EPW N13 C14 SING N N 11 EPW C17 C15 SING N N 12 EPW C14 C15 SING N N 13 EPW C14 C18 SING N N 14 EPW C15 C16 SING N N 15 EPW O19 C18 DOUB N N 16 EPW C18 N20 SING N N 17 EPW C24 C22 SING N N 18 EPW N20 C21 SING N N 19 EPW C21 C22 SING N N 20 EPW C21 C25 SING N N 21 EPW C22 C23 SING N N 22 EPW O26 C25 DOUB N N 23 EPW C25 O27 SING N N 24 EPW C4 H1 SING N N 25 EPW C5 H2 SING N N 26 EPW C6 H3 SING N N 27 EPW C6 H4 SING N N 28 EPW C6 H5 SING N N 29 EPW C7 H6 SING N N 30 EPW C7 H7 SING N N 31 EPW C7 H8 SING N N 32 EPW C15 H9 SING N N 33 EPW C17 H10 SING N N 34 EPW C17 H11 SING N N 35 EPW C17 H12 SING N N 36 EPW C21 H13 SING N N 37 EPW C22 H14 SING N N 38 EPW C24 H15 SING N N 39 EPW C24 H16 SING N N 40 EPW C24 H17 SING N N 41 EPW C9 H19 SING N N 42 EPW O10 H20 SING N N 43 EPW N13 H21 SING N N 44 EPW C14 H22 SING N N 45 EPW C16 H23 SING N N 46 EPW C16 H24 SING N N 47 EPW C16 H25 SING N N 48 EPW N20 H26 SING N N 49 EPW O27 H27 SING N N 50 EPW C23 H28 SING N N 51 EPW C23 H29 SING N N 52 EPW C23 H30 SING N N 53 EPW C1 OXT SING N N 54 EPW OXT H18 SING N N 55 # 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 EPW InChI InChI 1.03 "InChI=1S/C17H30N2O7/c1-7(2)10(16(23)24)13(20)15(22)18-11(8(3)4)14(21)19-12(9(5)6)17(25)26/h7-13,20H,1-6H3,(H,18,22)(H,19,21)(H,23,24)(H,25,26)/t10-,11-,12-,13+/m0/s1" EPW InChIKey InChI 1.03 AEDSWBBILSEDHQ-ZDEQEGDKSA-N EPW SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@H](C(C)C)C(O)=O)C(C)C)C(O)=O" EPW SMILES CACTVS 3.385 "CC(C)[CH](NC(=O)[CH](NC(=O)[CH](O)[CH](C(C)C)C(O)=O)C(C)C)C(O)=O" EPW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)[C@@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)O)C(=O)O" EPW SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C(C(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)O)O)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 EPW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},3~{R})-4-[[(2~{S})-3-methyl-1-[[(2~{S})-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-4-oxidanylidene-2-propan-2-yl-butanoic 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 EPW "Create component" 2018-04-06 EBI EPW "Initial release" 2018-09-12 RCSB #