data_89X # _chem_comp.id 89X _chem_comp.name "(2S)-4-methyl-N-[(1R)-2-(oxidanylamino)-2-oxidanylidene-1-phenyl-ethyl]-2-[(phenylmethyl)carbamoylamino]pentanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H28 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-24 _chem_comp.pdbx_modified_date 2018-06-15 _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 412.482 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 89X _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 5XM7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 89X O1 O1 O 0 1 N N N -13.086 13.392 -7.625 -4.722 3.970 -1.091 O1 89X 1 89X N N1 N 0 1 N N N -13.943 13.102 -8.703 -4.542 2.880 -0.206 N 89X 2 89X CA C1 C 0 1 N N N -13.627 11.850 -9.331 -3.599 1.952 -0.463 CA 89X 3 89X O2 O2 O 0 1 N N N -12.742 11.089 -8.946 -2.905 2.051 -1.453 O2 89X 4 89X CB C2 C 0 1 N N R -14.568 11.620 -10.484 -3.407 0.791 0.479 CB 89X 5 89X N2 N2 N 0 1 N N N -15.178 10.328 -10.253 -2.331 -0.069 -0.019 N2 89X 6 89X C3 C3 C 0 1 N N N -16.554 10.211 -10.095 -1.048 0.217 0.278 C3 89X 7 89X O O3 O 0 1 N N N -17.359 11.143 -10.173 -0.784 1.187 0.957 O 89X 8 89X C4 C4 C 0 1 N N S -17.067 8.853 -9.739 0.059 -0.667 -0.234 C4 89X 9 89X C5 C5 C 0 1 N N N -17.788 8.895 -8.369 -0.135 -2.088 0.299 C5 89X 10 89X C6 C6 C 0 1 N N N -16.944 9.243 -7.132 0.915 -3.013 -0.319 C6 89X 11 89X C7 C7 C 0 1 N N N -16.822 10.751 -6.925 0.800 -4.405 0.307 C7 89X 12 89X C8 C8 C 0 1 N N N -17.622 8.603 -5.926 0.683 -3.112 -1.828 C8 89X 13 89X N3 N3 N 0 1 N N N -16.217 7.701 -9.705 1.351 -0.147 0.223 N3 89X 14 89X C9 C9 C 0 1 N N N -15.770 7.049 -10.832 2.472 -0.423 -0.472 C9 89X 15 89X O4 O4 O 0 1 N N N -15.904 7.572 -11.930 2.412 -1.104 -1.478 O4 89X 16 89X N4 N4 N 0 1 N N N -15.124 5.844 -10.529 3.660 0.055 -0.052 N4 89X 17 89X C10 C10 C 0 1 N N N -14.528 4.957 -11.513 4.879 -0.245 -0.808 C10 89X 18 89X C11 C11 C 0 1 Y N N -15.546 3.944 -11.909 6.060 0.403 -0.133 C11 89X 19 89X C12 C12 C 0 1 Y N N -15.775 3.650 -13.257 6.434 1.689 -0.477 C12 89X 20 89X C13 C13 C 0 1 Y N N -16.721 2.710 -13.666 7.518 2.282 0.142 C13 89X 21 89X C14 C14 C 0 1 Y N N -17.465 2.030 -12.714 8.228 1.591 1.105 C14 89X 22 89X C15 C15 C 0 1 Y N N -17.262 2.321 -11.361 7.854 0.305 1.450 C15 89X 23 89X C16 C16 C 0 1 Y N N -16.312 3.270 -10.953 6.767 -0.287 0.835 C16 89X 24 89X CG C17 C 0 1 Y N N -13.875 11.764 -11.770 -4.686 -0.002 0.565 CG 89X 25 89X CD1 C18 C 0 1 Y N N -13.965 10.763 -12.751 -5.538 0.175 1.639 CD1 89X 26 89X CE1 C19 C 0 1 Y N N -13.381 10.923 -13.972 -6.710 -0.554 1.718 CE1 89X 27 89X CZ C20 C 0 1 Y N N -12.718 12.104 -14.307 -7.030 -1.459 0.724 CZ 89X 28 89X CE2 C21 C 0 1 Y N N -12.658 13.084 -13.336 -6.178 -1.636 -0.350 CE2 89X 29 89X CD2 C22 C 0 1 Y N N -13.258 12.947 -12.091 -5.008 -0.903 -0.432 CD2 89X 30 89X H1 H1 H 0 1 N N N -12.466 12.681 -7.513 -5.421 4.583 -0.824 H1 89X 31 89X H2 H2 H 0 1 N N N -14.688 13.700 -8.998 -5.097 2.801 0.585 H2 89X 32 89X H3 H3 H 0 1 N N N -15.353 12.388 -10.431 -3.145 1.166 1.468 H3 89X 33 89X H4 H4 H 0 1 N N N -14.603 9.511 -10.207 -2.542 -0.844 -0.562 H4 89X 34 89X H5 H5 H 0 1 N N N -17.857 8.633 -10.472 0.038 -0.682 -1.324 H5 89X 35 89X H6 H6 H 0 1 N N N -18.590 9.644 -8.442 -0.026 -2.088 1.384 H6 89X 36 89X H7 H7 H 0 1 N N N -18.229 7.902 -8.198 -1.132 -2.442 0.035 H7 89X 37 89X H8 H8 H 0 1 N N N -15.939 8.813 -7.252 1.910 -2.611 -0.130 H8 89X 38 89X H9 H9 H 0 1 N N N -16.212 10.951 -6.032 -0.195 -4.807 0.118 H9 89X 39 89X H10 H10 H 0 1 N N N -16.343 11.204 -7.805 1.548 -5.064 -0.133 H10 89X 40 89X H11 H11 H 0 1 N N N -17.824 11.185 -6.789 0.965 -4.335 1.382 H11 89X 41 89X H12 H12 H 0 1 N N N -17.045 8.830 -5.017 0.765 -2.121 -2.273 H12 89X 42 89X H13 H13 H 0 1 N N N -18.641 9.004 -5.823 1.431 -3.771 -2.268 H13 89X 43 89X H14 H14 H 0 1 N N N -17.669 7.513 -6.067 -0.312 -3.515 -2.017 H14 89X 44 89X H15 H15 H 0 1 N N N -15.932 7.351 -8.813 1.399 0.396 1.025 H15 89X 45 89X H16 H16 H 0 1 N N N -15.069 5.575 -9.567 3.708 0.598 0.750 H16 89X 46 89X H17 H17 H 0 1 N N N -13.652 4.453 -11.077 5.028 -1.324 -0.844 H17 89X 47 89X H18 H18 H 0 1 N N N -14.217 5.536 -12.395 4.782 0.143 -1.822 H18 89X 48 89X H19 H19 H 0 1 N N N -15.199 4.169 -14.008 5.879 2.229 -1.230 H19 89X 49 89X H20 H20 H 0 1 N N N -16.873 2.513 -14.717 7.810 3.287 -0.127 H20 89X 50 89X H21 H21 H 0 1 N N N -18.190 1.287 -13.012 9.075 2.054 1.588 H21 89X 51 89X H22 H22 H 0 1 N N N -17.848 1.805 -10.615 8.409 -0.235 2.203 H22 89X 52 89X H23 H23 H 0 1 N N N -16.173 3.479 -9.903 6.472 -1.289 1.107 H23 89X 53 89X H24 H24 H 0 1 N N N -14.505 9.853 -12.535 -5.288 0.882 2.416 H24 89X 54 89X H25 H25 H 0 1 N N N -13.432 10.121 -14.693 -7.376 -0.416 2.557 H25 89X 55 89X H26 H26 H 0 1 N N N -12.272 12.245 -15.281 -7.945 -2.029 0.786 H26 89X 56 89X H27 H27 H 0 1 N N N -12.122 13.996 -13.554 -6.427 -2.343 -1.127 H27 89X 57 89X H28 H28 H 0 1 N N N -13.239 13.763 -11.383 -4.342 -1.041 -1.271 H28 89X 58 # 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 89X CZ CE1 DOUB Y N 1 89X CZ CE2 SING Y N 2 89X CE1 CD1 SING Y N 3 89X C13 C12 DOUB Y N 4 89X C13 C14 SING Y N 5 89X CE2 CD2 DOUB Y N 6 89X C12 C11 SING Y N 7 89X CD1 CG DOUB Y N 8 89X C14 C15 DOUB Y N 9 89X CD2 CG SING Y N 10 89X O4 C9 DOUB N N 11 89X C11 C10 SING N N 12 89X C11 C16 DOUB Y N 13 89X CG CB SING N N 14 89X C10 N4 SING N N 15 89X C15 C16 SING Y N 16 89X C9 N4 SING N N 17 89X C9 N3 SING N N 18 89X CB N2 SING N N 19 89X CB CA SING N N 20 89X N2 C3 SING N N 21 89X O C3 DOUB N N 22 89X C3 C4 SING N N 23 89X C4 N3 SING N N 24 89X C4 C5 SING N N 25 89X CA O2 DOUB N N 26 89X CA N SING N N 27 89X N O1 SING N N 28 89X C5 C6 SING N N 29 89X C6 C7 SING N N 30 89X C6 C8 SING N N 31 89X O1 H1 SING N N 32 89X N H2 SING N N 33 89X CB H3 SING N N 34 89X N2 H4 SING N N 35 89X C4 H5 SING N N 36 89X C5 H6 SING N N 37 89X C5 H7 SING N N 38 89X C6 H8 SING N N 39 89X C7 H9 SING N N 40 89X C7 H10 SING N N 41 89X C7 H11 SING N N 42 89X C8 H12 SING N N 43 89X C8 H13 SING N N 44 89X C8 H14 SING N N 45 89X N3 H15 SING N N 46 89X N4 H16 SING N N 47 89X C10 H17 SING N N 48 89X C10 H18 SING N N 49 89X C12 H19 SING N N 50 89X C13 H20 SING N N 51 89X C14 H21 SING N N 52 89X C15 H22 SING N N 53 89X C16 H23 SING N N 54 89X CD1 H24 SING N N 55 89X CE1 H25 SING N N 56 89X CZ H26 SING N N 57 89X CE2 H27 SING N N 58 89X CD2 H28 SING N N 59 # 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 89X InChI InChI 1.03 "InChI=1S/C22H28N4O4/c1-15(2)13-18(24-22(29)23-14-16-9-5-3-6-10-16)20(27)25-19(21(28)26-30)17-11-7-4-8-12-17/h3-12,15,18-19,30H,13-14H2,1-2H3,(H,25,27)(H,26,28)(H2,23,24,29)/t18-,19+/m0/s1" 89X InChIKey InChI 1.03 HNVHIABPJCVMFJ-RBUKOAKNSA-N 89X SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](C(=O)NO)c2ccccc2" 89X SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)NCc1ccccc1)C(=O)N[CH](C(=O)NO)c2ccccc2" 89X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@@H](C(=O)N[C@H](c1ccccc1)C(=O)NO)NC(=O)NCc2ccccc2" 89X SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)NC(c1ccccc1)C(=O)NO)NC(=O)NCc2ccccc2" # 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 89X "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-4-methyl-~{N}-[(1~{R})-2-(oxidanylamino)-2-oxidanylidene-1-phenyl-ethyl]-2-[(phenylmethyl)carbamoylamino]pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 89X "Create component" 2017-05-24 PDBJ 89X "Initial release" 2018-06-20 RCSB #