data_H8E # _chem_comp.id H8E _chem_comp.name "benzyl-N-[(2S)-1-[[(3S)-7-amino-1-(benzylamino)-1,2-dioxoheptan-3-yl]amino]-5-(2-methyl-2-phenylhydrazinyl)-1,5-dioxopentan-2-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H42 N6 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-23 _chem_comp.pdbx_modified_date 2019-03-08 _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 630.734 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H8E _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 6I9A _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 H8E CAQ C1 C 0 1 Y N N 8.153 -7.362 9.183 -8.277 -2.529 1.860 CAQ H8E 1 H8E CAK C2 C 0 1 Y N N 9.499 -6.965 9.326 -9.198 -3.535 1.635 CAK H8E 2 H8E CAH C3 C 0 1 Y N N 10.311 -7.585 10.277 -10.198 -3.359 0.697 CAH H8E 3 H8E CAL C4 C 0 1 Y N N 9.814 -8.583 11.110 -10.278 -2.177 -0.015 CAL H8E 4 H8E CAR C5 C 0 1 Y N N 8.482 -8.938 10.958 -9.357 -1.170 0.211 CAR H8E 5 H8E CBO C6 C 0 1 Y N N 7.648 -8.388 9.995 -8.356 -1.347 1.148 CBO H8E 6 H8E CBA C7 C 0 1 N N N 6.297 -8.792 9.959 -7.352 -0.250 1.394 CBA H8E 7 H8E NBE N1 N 0 1 N N N 6.073 -9.985 9.125 -6.207 -0.427 0.498 NBE H8E 8 H8E CBL C8 C 0 1 N N N 5.110 -10.908 9.400 -5.177 0.442 0.540 CBL H8E 9 H8E OAE O1 O 0 1 N N N 4.440 -10.854 10.439 -5.200 1.372 1.320 OAE H8E 10 H8E CBN C9 C 0 1 N N N 4.921 -12.009 8.361 -4.012 0.262 -0.371 CBN H8E 11 H8E OAG O2 O 0 1 N N N 5.918 -12.154 7.588 -3.990 -0.664 -1.148 OAG H8E 12 H8E CBS C10 C 0 1 N N S 4.361 -13.318 9.001 -2.861 1.234 -0.324 CBS H8E 13 H8E CBB C11 C 0 1 N N N 4.611 -14.564 8.143 -3.272 2.544 -0.998 CBB H8E 14 H8E CAY C12 C 0 1 N N N 4.168 -15.859 8.829 -2.151 3.572 -0.841 CAY H8E 15 H8E CAX C13 C 0 1 N N N 4.157 -17.094 7.922 -2.562 4.883 -1.515 CAX H8E 16 H8E CAW C14 C 0 1 N N N 5.562 -17.577 7.587 -1.440 5.911 -1.358 CAW H8E 17 H8E NAB N2 N 0 1 N N N 5.468 -18.799 6.733 -1.835 7.170 -2.005 NAB H8E 18 H8E NBG N3 N 0 1 N N N 2.937 -13.229 9.348 -1.710 0.662 -1.029 NBG H8E 19 H8E C C15 C 0 1 N N N 2.412 -13.369 10.565 -0.462 1.064 -0.717 C H8E 20 H8E O O3 O 0 1 N N N 3.042 -13.544 11.600 -0.292 1.899 0.146 O H8E 21 H8E CA C16 C 0 1 N N S 0.914 -13.096 10.596 0.721 0.477 -1.442 CA H8E 22 H8E N N4 N 0 1 N N N 0.254 -13.729 11.734 1.875 1.367 -1.295 N H8E 23 H8E CBK C17 C 0 1 N N N 0.125 -15.075 11.845 2.354 1.653 -0.068 CBK H8E 24 H8E OAD O4 O 0 1 N N N 0.689 -15.814 11.025 1.828 1.172 0.917 OAD H8E 25 H8E OBI O5 O 0 1 N N N -0.585 -15.480 12.829 3.414 2.471 0.068 OBI H8E 26 H8E CBD C18 C 0 1 N N N -0.703 -16.928 13.081 3.875 2.735 1.419 CBD H8E 27 H8E CBP C19 C 0 1 Y N N -1.337 -17.188 14.373 5.061 3.664 1.373 CBP H8E 28 H8E CAS C20 C 0 1 Y N N -2.693 -17.500 14.482 4.869 5.032 1.420 CAS H8E 29 H8E CAM C21 C 0 1 Y N N -3.329 -17.778 15.730 5.957 5.884 1.378 CAM H8E 30 H8E CAI C22 C 0 1 Y N N -2.519 -17.645 16.871 7.236 5.368 1.289 CAI H8E 31 H8E CAN C23 C 0 1 Y N N -1.189 -17.268 16.763 7.428 4.000 1.243 CAN H8E 32 H8E CAT C24 C 0 1 Y N N -0.584 -17.041 15.539 6.341 3.148 1.290 CAT H8E 33 H8E CB C25 C 0 1 N N N 0.673 -11.579 10.662 1.055 -0.893 -0.847 CB H8E 34 H8E CG C26 C 0 1 N N N 1.304 -10.912 11.913 2.175 -1.543 -1.662 CG H8E 35 H8E CD C27 C 0 1 N N N 1.373 -9.422 11.755 2.504 -2.892 -1.076 CD H8E 36 H8E OE1 O6 O 0 1 N N N 0.393 -8.719 12.006 1.901 -3.294 -0.103 OE1 H8E 37 H8E NE2 N5 N 0 1 N N N 2.575 -8.928 11.443 3.467 -3.653 -1.634 NE2 H8E 38 H8E NBT N6 N 0 1 N N N 2.856 -7.550 11.634 3.772 -4.907 -1.089 NBT H8E 39 H8E CAA C28 C 0 1 N N N 3.306 -7.231 13.016 2.868 -6.039 -1.305 CAA H8E 40 H8E CBQ C29 C 0 1 Y N N 3.412 -6.879 10.513 4.939 -5.078 -0.340 CBQ H8E 41 H8E CAU C30 C 0 1 Y N N 4.223 -5.736 10.682 5.243 -6.321 0.200 CAU H8E 42 H8E CAO C31 C 0 1 Y N N 4.734 -5.075 9.564 6.398 -6.486 0.939 CAO H8E 43 H8E CAJ C32 C 0 1 Y N N 4.506 -5.604 8.292 7.251 -5.416 1.142 CAJ H8E 44 H8E CAP C33 C 0 1 Y N N 3.738 -6.765 8.127 6.950 -4.178 0.606 CAP H8E 45 H8E CAV C34 C 0 1 Y N N 3.176 -7.406 9.231 5.800 -4.006 -0.140 CAV H8E 46 H8E H1 H1 H 0 1 N N N 7.517 -6.880 8.455 -7.498 -2.664 2.596 H1 H8E 47 H8E H2 H2 H 0 1 N N N 9.901 -6.182 8.700 -9.135 -4.458 2.191 H2 H8E 48 H8E H3 H3 H 0 1 N N N 11.344 -7.285 10.368 -10.917 -4.145 0.520 H3 H8E 49 H8E H4 H4 H 0 1 N N N 10.442 -9.063 11.847 -11.059 -2.039 -0.748 H4 H8E 50 H8E H5 H5 H 0 1 N N N 8.072 -9.682 11.625 -9.419 -0.247 -0.345 H5 H8E 51 H8E H6 H6 H 0 1 N N N 5.695 -7.965 9.556 -7.817 0.717 1.203 H6 H8E 52 H8E H7 H7 H 0 1 N N N 5.971 -9.016 10.985 -7.014 -0.292 2.429 H7 H8E 53 H8E H8 H8 H 0 1 N N N 6.653 -10.123 8.322 -6.189 -1.170 -0.125 H8 H8E 54 H8E H11 H11 H 0 1 N N N 4.918 -13.466 9.938 -2.592 1.428 0.714 H11 H8E 55 H8E H12 H12 H 0 1 N N N 5.688 -14.632 7.928 -3.456 2.366 -2.058 H12 H8E 56 H8E H13 H13 H 0 1 N N N 4.054 -14.458 7.200 -4.181 2.923 -0.531 H13 H8E 57 H8E H14 H14 H 0 1 N N N 3.150 -15.710 9.217 -1.967 3.751 0.218 H14 H8E 58 H8E H15 H15 H 0 1 N N N 4.854 -16.055 9.666 -1.242 3.193 -1.309 H15 H8E 59 H8E H16 H16 H 0 1 N N N 3.637 -16.841 6.986 -2.746 4.705 -2.575 H16 H8E 60 H8E H17 H17 H 0 1 N N N 3.617 -17.904 8.434 -3.471 5.262 -1.048 H17 H8E 61 H8E H18 H18 H 0 1 N N N 6.100 -17.817 8.516 -1.256 6.090 -0.299 H18 H8E 62 H8E H19 H19 H 0 1 N N N 6.103 -16.788 7.043 -0.531 5.532 -1.826 H19 H8E 63 H8E H20 H20 H 0 1 N N N 6.388 -19.121 6.509 -2.710 7.508 -1.633 H20 H8E 64 H8E H21 H21 H 0 1 N N N 4.975 -19.515 7.228 -1.110 7.866 -1.915 H21 H8E 65 H8E H23 H23 H 0 1 N N N 2.300 -13.046 8.599 -1.847 -0.005 -1.720 H23 H8E 66 H8E H24 H24 H 0 1 N N N 0.472 -13.475 9.663 0.481 0.365 -2.499 H24 H8E 67 H8E H25 H25 H 0 1 N N N -0.117 -13.149 12.459 2.295 1.751 -2.080 H25 H8E 68 H8E H26 H26 H 0 1 N N N -1.311 -17.383 12.285 3.073 3.198 1.993 H26 H8E 69 H8E H27 H27 H 0 1 N N N 0.302 -17.376 13.077 4.167 1.797 1.893 H27 H8E 70 H8E H28 H28 H 0 1 N N N -3.288 -17.533 13.582 3.870 5.435 1.489 H28 H8E 71 H8E H29 H29 H 0 1 N N N -4.366 -18.072 15.793 5.807 6.953 1.413 H29 H8E 72 H8E H30 H30 H 0 1 N N N -2.939 -17.839 17.847 8.086 6.034 1.256 H30 H8E 73 H8E H31 H31 H 0 1 N N N -0.606 -17.147 17.664 8.428 3.597 1.174 H31 H8E 74 H8E H32 H32 H 0 1 N N N 0.456 -16.754 15.487 6.491 2.079 1.258 H32 H8E 75 H8E H33 H33 H 0 1 N N N 1.107 -11.117 9.763 1.381 -0.771 0.186 H33 H8E 76 H8E H34 H34 H 0 1 N N N -0.412 -11.398 10.679 0.169 -1.527 -0.876 H34 H8E 77 H8E H35 H35 H 0 1 N N N 0.692 -11.152 12.795 1.849 -1.665 -2.695 H35 H8E 78 H8E H36 H36 H 0 1 N N N 2.321 -11.305 12.055 3.061 -0.909 -1.633 H36 H8E 79 H8E H37 H37 H 0 1 N N N 3.280 -9.533 11.073 3.948 -3.331 -2.412 H37 H8E 80 H8E H38 H38 H 0 1 N N N 2.756 -7.856 13.735 3.157 -6.566 -2.214 H38 H8E 81 H8E H39 H39 H 0 1 N N N 4.384 -7.431 13.106 2.929 -6.720 -0.456 H39 H8E 82 H8E H40 H40 H 0 1 N N N 3.111 -6.170 13.229 1.846 -5.674 -1.406 H40 H8E 83 H8E H41 H41 H 0 1 N N N 4.448 -5.374 11.674 4.578 -7.156 0.043 H41 H8E 84 H8E H42 H42 H 0 1 N N N 5.300 -4.163 9.682 6.635 -7.452 1.360 H42 H8E 85 H8E H43 H43 H 0 1 N N N 4.926 -5.114 7.426 8.153 -5.549 1.721 H43 H8E 86 H8E H44 H44 H 0 1 N N N 3.580 -7.166 7.137 7.618 -3.344 0.766 H44 H8E 87 H8E H45 H45 H 0 1 N N N 2.570 -8.291 9.103 5.566 -3.039 -0.558 H45 H8E 88 # # 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 H8E NAB CAW SING N N 1 H8E CAW CAX SING N N 2 H8E OAG CBN DOUB N N 3 H8E CAX CAY SING N N 4 H8E CAP CAJ DOUB Y N 5 H8E CAP CAV SING Y N 6 H8E CBB CAY SING N N 7 H8E CBB CBS SING N N 8 H8E CAJ CAO SING Y N 9 H8E CBN CBS SING N N 10 H8E CBN CBL SING N N 11 H8E CBS NBG SING N N 12 H8E NBE CBL SING N N 13 H8E NBE CBA SING N N 14 H8E CAQ CAK DOUB Y N 15 H8E CAQ CBO SING Y N 16 H8E CAV CBQ DOUB Y N 17 H8E CAK CAH SING Y N 18 H8E NBG C SING N N 19 H8E CBL OAE DOUB N N 20 H8E CAO CAU DOUB Y N 21 H8E CBA CBO SING N N 22 H8E CBO CAR DOUB Y N 23 H8E CAH CAL DOUB Y N 24 H8E CBQ CAU SING Y N 25 H8E CBQ NBT SING N N 26 H8E C CA SING N N 27 H8E C O DOUB N N 28 H8E CA CB SING N N 29 H8E CA N SING N N 30 H8E CB CG SING N N 31 H8E CAR CAL SING Y N 32 H8E OAD CBK DOUB N N 33 H8E NE2 NBT SING N N 34 H8E NE2 CD SING N N 35 H8E NBT CAA SING N N 36 H8E N CBK SING N N 37 H8E CD CG SING N N 38 H8E CD OE1 DOUB N N 39 H8E CBK OBI SING N N 40 H8E OBI CBD SING N N 41 H8E CBD CBP SING N N 42 H8E CBP CAS DOUB Y N 43 H8E CBP CAT SING Y N 44 H8E CAS CAM SING Y N 45 H8E CAT CAN DOUB Y N 46 H8E CAM CAI DOUB Y N 47 H8E CAN CAI SING Y N 48 H8E CAQ H1 SING N N 49 H8E CAK H2 SING N N 50 H8E CAH H3 SING N N 51 H8E CAL H4 SING N N 52 H8E CAR H5 SING N N 53 H8E CBA H6 SING N N 54 H8E CBA H7 SING N N 55 H8E NBE H8 SING N N 56 H8E CBS H11 SING N N 57 H8E CBB H12 SING N N 58 H8E CBB H13 SING N N 59 H8E CAY H14 SING N N 60 H8E CAY H15 SING N N 61 H8E CAX H16 SING N N 62 H8E CAX H17 SING N N 63 H8E CAW H18 SING N N 64 H8E CAW H19 SING N N 65 H8E NAB H20 SING N N 66 H8E NAB H21 SING N N 67 H8E NBG H23 SING N N 68 H8E CA H24 SING N N 69 H8E N H25 SING N N 70 H8E CBD H26 SING N N 71 H8E CBD H27 SING N N 72 H8E CAS H28 SING N N 73 H8E CAM H29 SING N N 74 H8E CAI H30 SING N N 75 H8E CAN H31 SING N N 76 H8E CAT H32 SING N N 77 H8E CB H33 SING N N 78 H8E CB H34 SING N N 79 H8E CG H35 SING N N 80 H8E CG H36 SING N N 81 H8E NE2 H37 SING N N 82 H8E CAA H38 SING N N 83 H8E CAA H39 SING N N 84 H8E CAA H40 SING N N 85 H8E CAU H41 SING N N 86 H8E CAO H42 SING N N 87 H8E CAJ H43 SING N N 88 H8E CAP H44 SING N N 89 H8E CAV H45 SING N N 90 # # 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 H8E InChI InChI 1.03 "InChI=1S/C34H42N6O6/c1-40(27-17-9-4-10-18-27)39-30(41)21-20-29(38-34(45)46-24-26-15-7-3-8-16-26)32(43)37-28(19-11-12-22-35)31(42)33(44)36-23-25-13-5-2-6-14-25/h2-10,13-18,28-29H,11-12,19-24,35H2,1H3,(H,36,44)(H,37,43)(H,38,45)(H,39,41)/t28-,29-/m0/s1" H8E InChIKey InChI 1.03 XDVSKHGOOXWVDB-VMPREFPWSA-N H8E SMILES_CANONICAL CACTVS 3.385 "CN(NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)C(=O)NCc2ccccc2)c3ccccc3" H8E SMILES CACTVS 3.385 "CN(NC(=O)CC[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CCCCN)C(=O)C(=O)NCc2ccccc2)c3ccccc3" H8E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(c1ccccc1)NC(=O)CC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)C(=O)NCc2ccccc2)NC(=O)OCc3ccccc3" H8E SMILES "OpenEye OEToolkits" 2.0.7 "CN(c1ccccc1)NC(=O)CCC(C(=O)NC(CCCCN)C(=O)C(=O)NCc2ccccc2)NC(=O)OCc3ccccc3" # _pdbx_chem_comp_identifier.comp_id H8E _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(phenylmethyl) ~{N}-[(2~{S})-1-[[(3~{S})-7-azanyl-1,2-bis(oxidanylidene)-1-[(phenylmethyl)amino]heptan-3-yl]amino]-5-(2-methyl-2-phenyl-hydrazinyl)-1,5-bis(oxidanylidene)pentan-2-yl]carbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H8E "Create component" 2018-11-23 EBI H8E "Modify formula" 2019-02-26 RCSB H8E "Initial release" 2019-03-13 RCSB ##