data_YT5 # _chem_comp.id YT5 _chem_comp.name "Moiramide B" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H31 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;(2~{E},4~{E})-~{N}-[(1~{S})-3-[[(2~{S})-3-methyl-1-[(3~{R},4~{S})-4-methyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-1-oxi danylidene-butan-2-yl]amino]-3-oxidanylidene-1-phenyl-propyl]hexa-2,4-dienamide ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-09 _chem_comp.pdbx_modified_date 2020-06-17 _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 453.531 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YT5 _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 5KDR _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 YT5 CAI C1 C 0 1 N N N 8.919 -8.913 19.879 6.664 2.036 -0.854 CAI YT5 1 YT5 CAD C2 C 0 1 N N S 8.897 -7.602 20.653 6.044 0.862 -0.094 CAD YT5 2 YT5 CAC C3 C 0 1 N N N 7.652 -7.005 20.559 6.711 -0.439 -0.488 CAC YT5 3 YT5 OAG O1 O 0 1 N N N 6.606 -7.587 20.861 7.884 -0.702 -0.330 OAG YT5 4 YT5 NAB N1 N 0 1 N N N 7.740 -5.708 20.258 5.800 -1.252 -1.037 NAB YT5 5 YT5 CAA C4 C 0 1 N N N 9.019 -5.386 20.084 4.566 -0.738 -1.103 CAA YT5 6 YT5 OAF O2 O 0 1 N N N 9.363 -4.251 19.745 3.594 -1.301 -1.560 OAF YT5 7 YT5 CAE C5 C 0 1 N N R 9.845 -6.539 20.076 4.574 0.659 -0.512 CAE YT5 8 YT5 C C6 C 0 1 N N N 11.132 -6.403 20.673 3.662 0.734 0.685 C YT5 9 YT5 O O3 O 0 1 N N N 11.770 -5.359 20.577 4.103 0.543 1.793 O YT5 10 YT5 CA C7 C 0 1 N N S 11.788 -7.643 21.312 2.200 1.048 0.500 CA YT5 11 YT5 CB C8 C 0 1 N N N 12.471 -7.262 22.627 1.805 2.201 1.425 CB YT5 12 YT5 CG2 C9 C 0 1 N N N 12.742 -8.547 23.418 2.689 3.415 1.133 CG2 YT5 13 YT5 CG1 C10 C 0 1 N N N 11.600 -6.327 23.473 0.339 2.569 1.185 CG1 YT5 14 YT5 N N2 N 0 1 N N N 12.832 -8.222 20.443 1.401 -0.136 0.827 N YT5 15 YT5 CAQ C11 C 0 1 N N N 12.771 -9.482 19.971 0.176 -0.293 0.287 CAQ YT5 16 YT5 OAS O4 O 0 1 N N N 11.836 -10.251 20.178 -0.265 0.546 -0.470 OAS YT5 17 YT5 CAR C12 C 0 1 N N N 13.972 -9.953 19.130 -0.645 -1.510 0.623 CAR YT5 18 YT5 CAT C13 C 0 1 N N S 14.808 -10.968 19.941 -1.983 -1.444 -0.116 CAT YT5 19 YT5 CBB C14 C 0 1 Y N N 15.738 -11.644 19.130 -2.753 -2.717 0.122 CBB YT5 20 YT5 CBC C15 C 0 1 Y N N 15.644 -13.024 18.926 -2.759 -3.711 -0.839 CBC YT5 21 YT5 CBD C16 C 0 1 Y N N 16.578 -13.677 18.125 -3.466 -4.879 -0.620 CBD YT5 22 YT5 CBE C17 C 0 1 Y N N 17.618 -12.963 17.532 -4.167 -5.052 0.558 CBE YT5 23 YT5 CBF C18 C 0 1 Y N N 17.726 -11.589 17.739 -4.160 -4.058 1.519 CBF YT5 24 YT5 CBG C19 C 0 1 Y N N 16.791 -10.937 18.539 -3.449 -2.893 1.303 CBG YT5 25 YT5 NAU N3 N 0 1 N N N 15.577 -10.312 21.014 -2.759 -0.304 0.379 NAU YT5 26 YT5 CAV C20 C 0 1 N N N 15.882 -11.000 22.127 -3.694 0.267 -0.406 CAV YT5 27 YT5 OBH O5 O 0 1 N N N 15.540 -12.170 22.322 -3.894 -0.164 -1.526 OBH YT5 28 YT5 CAW C21 C 0 1 N N N 16.738 -10.257 23.118 -4.468 1.405 0.089 CAW YT5 29 YT5 CAX C22 C 0 1 N N N 16.507 -10.927 24.465 -5.406 1.978 -0.699 CAX YT5 30 YT5 CAY C23 C 0 1 N N N 17.793 -10.639 25.220 -6.181 3.117 -0.204 CAY YT5 31 YT5 CAZ C24 C 0 1 N N N 17.554 -11.228 26.595 -7.106 3.682 -0.981 CAZ YT5 32 YT5 CBA C25 C 0 1 N N N 18.822 -10.924 27.402 -7.904 4.854 -0.471 CBA YT5 33 YT5 H1 H1 H 0 1 N N N 8.221 -9.625 20.343 6.591 1.853 -1.926 H1 YT5 34 YT5 H2 H2 H 0 1 N N N 8.616 -8.729 18.838 6.129 2.953 -0.605 H2 YT5 35 YT5 H3 H3 H 0 1 N N N 9.936 -9.332 19.896 7.712 2.138 -0.573 H3 YT5 36 YT5 H4 H4 H 0 1 N N N 9.169 -7.795 21.701 6.119 1.020 0.982 H4 YT5 37 YT5 H5 H5 H 0 1 N N N 6.967 -5.078 20.176 6.017 -2.140 -1.360 H5 YT5 38 YT5 H6 H6 H 0 1 N N N 10.004 -6.818 19.024 4.284 1.395 -1.263 H6 YT5 39 YT5 H7 H7 H 0 1 N N N 11.011 -8.395 21.514 2.018 1.334 -0.535 H7 YT5 40 YT5 H8 H8 H 0 1 N N N 13.427 -6.765 22.407 1.937 1.896 2.463 H8 YT5 41 YT5 H9 H9 H 0 1 N N N 13.234 -8.296 24.369 2.638 3.655 0.071 H9 YT5 42 YT5 H10 H10 H 0 1 N N N 11.790 -9.060 23.622 2.340 4.268 1.715 H10 YT5 43 YT5 H11 H11 H 0 1 N N N 13.396 -9.208 22.831 3.720 3.187 1.406 H11 YT5 44 YT5 H12 H12 H 0 1 N N N 12.127 -6.079 24.406 -0.291 1.704 1.393 H12 YT5 45 YT5 H13 H13 H 0 1 N N N 11.398 -5.404 22.909 0.058 3.390 1.843 H13 YT5 46 YT5 H14 H14 H 0 1 N N N 10.649 -6.827 23.711 0.206 2.874 0.147 H14 YT5 47 YT5 H15 H15 H 0 1 N N N 13.617 -7.655 20.195 1.753 -0.807 1.433 H15 YT5 48 YT5 H16 H16 H 0 1 N N N 14.599 -9.087 18.870 -0.106 -2.408 0.319 H16 YT5 49 YT5 H17 H17 H 0 1 N N N 13.608 -10.432 18.209 -0.826 -1.541 1.698 H17 YT5 50 YT5 H18 H18 H 0 1 N N N 14.115 -11.692 20.394 -1.802 -1.323 -1.185 H18 YT5 51 YT5 H19 H19 H 0 1 N N N 14.846 -13.585 19.390 -2.212 -3.575 -1.760 H19 YT5 52 YT5 H20 H20 H 0 1 N N N 16.496 -14.742 17.963 -3.471 -5.655 -1.371 H20 YT5 53 YT5 H21 H21 H 0 1 N N N 18.340 -13.474 16.912 -4.723 -5.963 0.727 H21 YT5 54 YT5 H22 H22 H 0 1 N N N 18.531 -11.033 17.281 -4.708 -4.194 2.440 H22 YT5 55 YT5 H23 H23 H 0 1 N N N 16.880 -9.874 18.705 -3.444 -2.116 2.054 H23 YT5 56 YT5 H24 H24 H 0 1 N N N 15.870 -9.361 20.914 -2.599 0.040 1.272 H24 YT5 57 YT5 H25 H25 H 0 1 N N N 17.386 -9.417 22.914 -4.291 1.788 1.083 H25 YT5 58 YT5 H27 H27 H 0 1 N N N 15.639 -11.474 24.802 -5.583 1.595 -1.693 H27 YT5 59 YT5 H29 H29 H 0 1 N N N 18.675 -10.131 24.859 -6.003 3.499 0.790 H29 YT5 60 YT5 H31 H31 H 0 1 N N N 16.674 -11.753 26.936 -7.284 3.299 -1.975 H31 YT5 61 YT5 H33 H33 H 0 1 N N N 18.715 -11.328 28.420 -8.606 5.178 -1.240 H33 YT5 62 YT5 H34 H34 H 0 1 N N N 19.689 -11.391 26.912 -8.455 4.559 0.422 H34 YT5 63 YT5 H35 H35 H 0 1 N N N 18.972 -9.835 27.453 -7.229 5.674 -0.227 H35 YT5 64 # # 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 YT5 CBE CBF DOUB Y N 1 YT5 CBE CBD SING Y N 2 YT5 CBF CBG SING Y N 3 YT5 CBD CBC DOUB Y N 4 YT5 CBG CBB DOUB Y N 5 YT5 CBC CBB SING Y N 6 YT5 CBB CAT SING N N 7 YT5 CAR CAT SING N N 8 YT5 CAR CAQ SING N N 9 YT5 OAF CAA DOUB N N 10 YT5 CAI CAD SING N N 11 YT5 CAT NAU SING N N 12 YT5 CAQ OAS DOUB N N 13 YT5 CAQ N SING N N 14 YT5 CAE CAA SING N N 15 YT5 CAE CAD SING N N 16 YT5 CAE C SING N N 17 YT5 CAA NAB SING N N 18 YT5 NAB CAC SING N N 19 YT5 N CA SING N N 20 YT5 CAC CAD SING N N 21 YT5 CAC OAG DOUB N N 22 YT5 O C DOUB N N 23 YT5 C CA SING N N 24 YT5 NAU CAV SING N N 25 YT5 CA CB SING N N 26 YT5 CAV OBH DOUB N N 27 YT5 CAV CAW SING N N 28 YT5 CB CG2 SING N N 29 YT5 CB CG1 SING N N 30 YT5 CAW CAX DOUB N E 31 YT5 CAX CAY SING N N 32 YT5 CAY CAZ DOUB N E 33 YT5 CAZ CBA SING N N 34 YT5 CAI H1 SING N N 35 YT5 CAI H2 SING N N 36 YT5 CAI H3 SING N N 37 YT5 CAD H4 SING N N 38 YT5 NAB H5 SING N N 39 YT5 CAE H6 SING N N 40 YT5 CA H7 SING N N 41 YT5 CB H8 SING N N 42 YT5 CG2 H9 SING N N 43 YT5 CG2 H10 SING N N 44 YT5 CG2 H11 SING N N 45 YT5 CG1 H12 SING N N 46 YT5 CG1 H13 SING N N 47 YT5 CG1 H14 SING N N 48 YT5 N H15 SING N N 49 YT5 CAR H16 SING N N 50 YT5 CAR H17 SING N N 51 YT5 CAT H18 SING N N 52 YT5 CBC H19 SING N N 53 YT5 CBD H20 SING N N 54 YT5 CBE H21 SING N N 55 YT5 CBF H22 SING N N 56 YT5 CBG H23 SING N N 57 YT5 NAU H24 SING N N 58 YT5 CAW H25 SING N N 59 YT5 CAX H27 SING N N 60 YT5 CAY H29 SING N N 61 YT5 CAZ H31 SING N N 62 YT5 CBA H33 SING N N 63 YT5 CBA H34 SING N N 64 YT5 CBA H35 SING N N 65 # # 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 YT5 InChI InChI 1.03 "InChI=1S/C25H31N3O5/c1-5-6-8-13-19(29)26-18(17-11-9-7-10-12-17)14-20(30)27-22(15(2)3)23(31)21-16(4)24(32)28-25(21)33/h5-13,15-16,18,21-22H,14H2,1-4H3,(H,26,29)(H,27,30)(H,28,32,33)/b6-5+,13-8+/t16-,18-,21+,22-/m0/s1" YT5 InChIKey InChI 1.03 WMLLJSBRSSYYPT-PQUJRENYSA-N YT5 SMILES_CANONICAL CACTVS 3.385 "C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)[C@H]1[C@H](C)C(=O)NC1=O)c2ccccc2" YT5 SMILES CACTVS 3.385 "CC=CC=CC(=O)N[CH](CC(=O)N[CH](C(C)C)C(=O)[CH]1[CH](C)C(=O)NC1=O)c2ccccc2" YT5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)[C@H]1[C@@H](C(=O)NC1=O)C)c2ccccc2" YT5 SMILES "OpenEye OEToolkits" 2.0.5 "CC=CC=CC(=O)NC(CC(=O)NC(C(C)C)C(=O)C1C(C(=O)NC1=O)C)c2ccccc2" # _pdbx_chem_comp_identifier.comp_id YT5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "(2~{E},4~{E})-~{N}-[(1~{S})-3-[[(2~{S})-3-methyl-1-[(3~{R},4~{S})-4-methyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-1-phenyl-propyl]hexa-2,4-dienamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YT5 "Create component" 2016-06-09 RCSB YT5 "Initial release" 2016-08-10 RCSB YT5 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id YT5 _pdbx_chem_comp_synonyms.name "(2~{E},4~{E})-~{N}-[(1~{S})-3-[[(2~{S})-3-methyl-1-[(3~{R},4~{S})-4-methyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-1-phenyl-propyl]hexa-2,4-dienamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##