data_E8P # _chem_comp.id E8P _chem_comp.name "(2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2-(oxidanylamino)-2-oxidanylidene-ethyl]heptanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]carbonylamino]-2-phenyl-ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H33 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-13 _chem_comp.pdbx_modified_date 2018-08-03 _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 459.535 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E8P _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 6BTO _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 E8P C17 C1 C 0 1 N N R 8.832 13.491 -4.732 2.976 -0.031 -0.626 C17 E8P 1 E8P C22 C2 C 0 1 N N N 9.540 15.292 -3.094 3.561 1.280 1.396 C22 E8P 2 E8P C28 C3 C 0 1 N N N 9.971 13.678 -5.719 1.531 0.088 -0.215 C28 E8P 3 E8P C01 C4 C 0 1 N N N 2.789 12.226 -4.041 7.481 -4.421 -0.182 C01 E8P 4 E8P C05 C5 C 0 1 N N N 3.752 12.657 -5.120 6.940 -3.071 -0.657 C05 E8P 5 E8P C08 C6 C 0 1 N N N 5.202 12.301 -4.813 5.523 -2.870 -0.115 C08 E8P 6 E8P C11 C7 C 0 1 N N N 6.202 13.350 -5.294 4.982 -1.520 -0.589 C11 E8P 7 E8P C14 C8 C 0 1 N N N 7.631 12.827 -5.479 3.566 -1.319 -0.047 C14 E8P 8 E8P C19 C9 C 0 1 N N N 8.486 14.845 -4.088 3.758 1.171 -0.094 C19 E8P 9 E8P O23 O1 O 0 1 N N N 10.216 14.501 -2.450 2.935 0.427 1.989 O23 E8P 10 E8P N24 N1 N 0 1 N N N 9.635 16.600 -2.974 4.080 2.326 2.070 N24 E8P 11 E8P O26 O2 O 0 1 N N N 10.566 17.115 -2.079 3.806 2.484 3.450 O26 E8P 12 E8P O29 O3 O 0 1 N N N 9.941 14.599 -6.517 1.057 -0.702 0.573 O29 E8P 13 E8P N30 N2 N 0 1 N N N 10.999 12.790 -5.719 0.765 1.074 -0.724 N30 E8P 14 E8P C31 C10 C 0 1 N N R 11.263 11.654 -4.805 1.160 2.056 -1.775 C31 E8P 15 E8P C33 C11 C 0 1 N N N 12.201 12.150 -3.710 1.264 3.418 -1.022 C33 E8P 16 E8P C36 C12 C 0 1 N N N 13.486 12.449 -4.495 -0.200 3.788 -0.688 C36 E8P 17 E8P C39 C13 C 0 1 N N S 13.155 11.952 -5.913 -1.033 2.595 -1.255 C39 E8P 18 E8P C41 C14 C 0 1 N N N 12.215 10.778 -5.618 -0.197 2.246 -2.538 C41 E8P 19 E8P C44 C15 C 0 1 N N S 12.181 12.944 -6.577 -0.631 1.386 -0.354 C44 E8P 20 E8P C46 C16 C 0 1 N N N 11.938 12.502 -8.030 -1.529 0.208 -0.630 C46 E8P 21 E8P O47 O4 O 0 1 N N N 10.864 12.034 -8.401 -1.124 -0.720 -1.298 O47 E8P 22 E8P N48 N3 N 0 1 N N N 13.015 12.622 -8.820 -2.782 0.185 -0.134 N48 E8P 23 E8P C50 C17 C 0 1 N N S 13.088 12.204 -10.215 -3.617 -1.006 -0.308 C50 E8P 24 E8P C52 C18 C 0 1 N N N 14.541 11.918 -10.592 -4.234 -0.990 -1.683 C52 E8P 25 E8P O53 O5 O 0 1 N N N 14.848 11.016 -11.344 -4.000 -0.078 -2.440 O53 E8P 26 E8P O55 O6 O 0 1 N N N 15.404 12.723 -10.025 -5.043 -1.990 -2.067 O55 E8P 27 E8P C56 C19 C 0 1 Y N N 12.490 13.206 -11.216 -4.708 -1.011 0.732 C56 E8P 28 E8P C57 C20 C 0 1 Y N N 12.329 12.844 -12.549 -5.351 0.166 1.065 C57 E8P 29 E8P C59 C21 C 0 1 Y N N 11.806 13.739 -13.470 -6.354 0.161 2.016 C59 E8P 30 E8P C61 C22 C 0 1 Y N N 11.447 15.012 -13.077 -6.716 -1.023 2.632 C61 E8P 31 E8P C63 C23 C 0 1 Y N N 11.607 15.388 -11.760 -6.074 -2.201 2.297 C63 E8P 32 E8P C65 C24 C 0 1 Y N N 12.129 14.493 -10.834 -5.069 -2.195 1.348 C65 E8P 33 E8P H1 H1 H 0 1 N N N 9.163 12.804 -3.939 3.044 -0.057 -1.713 H1 E8P 34 E8P H2 H2 H 0 1 N N N 1.766 12.513 -4.326 7.503 -4.441 0.907 H2 E8P 35 E8P H3 H3 H 0 1 N N N 2.843 11.134 -3.917 6.835 -5.220 -0.548 H3 E8P 36 E8P H4 H4 H 0 1 N N N 3.057 12.717 -3.094 8.490 -4.564 -0.568 H4 E8P 37 E8P H5 H5 H 0 1 N N N 3.678 13.748 -5.238 7.585 -2.272 -0.292 H5 E8P 38 E8P H6 H6 H 0 1 N N N 3.464 12.166 -6.061 6.918 -3.051 -1.747 H6 E8P 39 E8P H7 H7 H 0 1 N N N 5.437 11.345 -5.304 4.878 -3.669 -0.480 H7 E8P 40 E8P H8 H8 H 0 1 N N N 5.310 12.190 -3.724 5.545 -2.890 0.975 H8 E8P 41 E8P H9 H9 H 0 1 N N N 6.227 14.165 -4.556 5.628 -0.721 -0.224 H9 E8P 42 E8P H10 H10 H 0 1 N N N 5.851 13.741 -6.260 4.960 -1.500 -1.679 H10 E8P 43 E8P H11 H11 H 0 1 N N N 7.619 11.770 -5.175 3.599 -1.247 1.040 H11 E8P 44 E8P H12 H12 H 0 1 N N N 7.853 12.897 -6.554 2.943 -2.166 -0.336 H12 E8P 45 E8P H13 H13 H 0 1 N N N 8.402 15.603 -4.881 4.818 1.040 -0.311 H13 E8P 46 E8P H14 H14 H 0 1 N N N 7.522 14.753 -3.565 3.398 2.080 -0.576 H14 E8P 47 E8P H15 H15 H 0 1 N N N 9.052 17.208 -3.513 4.640 2.969 1.610 H15 E8P 48 E8P H16 H16 H 0 1 N N N 11.024 16.401 -1.652 4.221 3.263 3.847 H16 E8P 49 E8P H17 H17 H 0 1 N N N 10.368 11.132 -4.436 2.026 1.781 -2.378 H17 E8P 50 E8P H18 H18 H 0 1 N N N 11.807 13.057 -3.228 1.846 3.303 -0.108 H18 E8P 51 E8P H19 H19 H 0 1 N N N 12.370 11.375 -2.948 1.712 4.174 -1.666 H19 E8P 52 E8P H20 H20 H 0 1 N N N 14.342 11.901 -4.074 -0.336 3.870 0.390 H20 E8P 53 E8P H21 H21 H 0 1 N N N 13.706 13.527 -4.496 -0.480 4.719 -1.180 H21 E8P 54 E8P H22 H22 H 0 1 N N N 14.033 11.695 -6.524 -2.099 2.774 -1.397 H22 E8P 55 E8P H23 H23 H 0 1 N N N 11.754 10.348 -6.519 -0.160 3.076 -3.244 H23 E8P 56 E8P H24 H24 H 0 1 N N N 12.685 9.977 -5.029 -0.536 1.324 -3.012 H24 E8P 57 E8P H25 H25 H 0 1 N N N 12.582 13.968 -6.542 -0.684 1.665 0.698 H25 E8P 58 E8P H26 H26 H 0 1 N N N 13.835 13.032 -8.420 -3.131 0.957 0.338 H26 E8P 59 E8P H27 H27 H 0 1 N N N 12.529 11.263 -10.322 -3.003 -1.900 -0.196 H27 E8P 60 E8P H28 H28 H 0 1 N N N 16.283 12.486 -10.295 -5.416 -1.936 -2.958 H28 E8P 61 E8P H29 H29 H 0 1 N N N 12.615 11.854 -12.871 -5.068 1.091 0.584 H29 E8P 62 E8P H30 H30 H 0 1 N N N 11.679 13.438 -14.500 -6.856 1.081 2.277 H30 E8P 63 E8P H31 H31 H 0 1 N N N 11.043 15.709 -13.796 -7.500 -1.027 3.375 H31 E8P 64 E8P H32 H32 H 0 1 N N N 11.325 16.382 -11.447 -6.357 -3.125 2.779 H32 E8P 65 E8P H33 H33 H 0 1 N N N 12.256 14.801 -9.806 -4.570 -3.115 1.084 H33 E8P 66 # 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 E8P C59 C61 DOUB Y N 1 E8P C59 C57 SING Y N 2 E8P C61 C63 SING Y N 3 E8P C57 C56 DOUB Y N 4 E8P C63 C65 DOUB Y N 5 E8P O53 C52 DOUB N N 6 E8P C56 C65 SING Y N 7 E8P C56 C50 SING N N 8 E8P C52 C50 SING N N 9 E8P C52 O55 SING N N 10 E8P C50 N48 SING N N 11 E8P N48 C46 SING N N 12 E8P O47 C46 DOUB N N 13 E8P C46 C44 SING N N 14 E8P C44 C39 SING N N 15 E8P C44 N30 SING N N 16 E8P O29 C28 DOUB N N 17 E8P C39 C41 SING N N 18 E8P C39 C36 SING N N 19 E8P N30 C28 SING N N 20 E8P N30 C31 SING N N 21 E8P C28 C17 SING N N 22 E8P C41 C31 SING N N 23 E8P C14 C11 SING N N 24 E8P C14 C17 SING N N 25 E8P C11 C08 SING N N 26 E8P C05 C08 SING N N 27 E8P C05 C01 SING N N 28 E8P C31 C33 SING N N 29 E8P C17 C19 SING N N 30 E8P C36 C33 SING N N 31 E8P C19 C22 SING N N 32 E8P C22 N24 SING N N 33 E8P C22 O23 DOUB N N 34 E8P N24 O26 SING N N 35 E8P C17 H1 SING N N 36 E8P C01 H2 SING N N 37 E8P C01 H3 SING N N 38 E8P C01 H4 SING N N 39 E8P C05 H5 SING N N 40 E8P C05 H6 SING N N 41 E8P C08 H7 SING N N 42 E8P C08 H8 SING N N 43 E8P C11 H9 SING N N 44 E8P C11 H10 SING N N 45 E8P C14 H11 SING N N 46 E8P C14 H12 SING N N 47 E8P C19 H13 SING N N 48 E8P C19 H14 SING N N 49 E8P N24 H15 SING N N 50 E8P O26 H16 SING N N 51 E8P C31 H17 SING N N 52 E8P C33 H18 SING N N 53 E8P C33 H19 SING N N 54 E8P C36 H20 SING N N 55 E8P C36 H21 SING N N 56 E8P C39 H22 SING N N 57 E8P C41 H23 SING N N 58 E8P C41 H24 SING N N 59 E8P C44 H25 SING N N 60 E8P N48 H26 SING N N 61 E8P C50 H27 SING N N 62 E8P O55 H28 SING N N 63 E8P C57 H29 SING N N 64 E8P C59 H30 SING N N 65 E8P C61 H31 SING N N 66 E8P C63 H32 SING N N 67 E8P C65 H33 SING N N 68 # 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 E8P SMILES ACDLabs 12.01 "C(CC(NO)=O)(C(=O)N2C1CCC(C1)C2C(=O)NC(C(O)=O)c3ccccc3)CCCCC" E8P InChI InChI 1.03 "InChI=1S/C24H33N3O6/c1-2-3-5-10-17(14-19(28)26-33)23(30)27-18-12-11-16(13-18)21(27)22(29)25-20(24(31)32)15-8-6-4-7-9-15/h4,6-9,16-18,20-21,33H,2-3,5,10-14H2,1H3,(H,25,29)(H,26,28)(H,31,32)/t16-,17+,18+,20-,21-/m0/s1" E8P InChIKey InChI 1.03 ZLHWZWQYBXYOER-SOMHSPELSA-N E8P SMILES_CANONICAL CACTVS 3.385 "CCCCC[C@H](CC(=O)NO)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C(O)=O)c3ccccc3" E8P SMILES CACTVS 3.385 "CCCCC[CH](CC(=O)NO)C(=O)N1[CH]2CC[CH](C2)[CH]1C(=O)N[CH](C(O)=O)c3ccccc3" E8P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCC[C@H](CC(=O)NO)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@@H](c3ccccc3)C(=O)O" E8P SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCC(CC(=O)NO)C(=O)N1C2CCC(C2)C1C(=O)NC(c3ccccc3)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 E8P "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-({[(1R,3S,4S)-2-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl}-2-azabicyclo[2.2.1]heptan-3-yl]carbonyl}amino)(phenyl)acetic acid (non-preferred name)" E8P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2-(oxidanylamino)-2-oxidanylidene-ethyl]heptanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]carbonylamino]-2-phenyl-ethanoic 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 E8P "Create component" 2017-12-13 RCSB E8P "Initial release" 2018-08-08 RCSB #