data_EOF # _chem_comp.id EOF _chem_comp.name "(2~{S})-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H29 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-17 _chem_comp.pdbx_modified_date 2020-05-22 _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 399.483 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EOF _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 6LO0 _chem_comp.pdbx_subcomponent_list "TCA LEU ELL" _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 EOF C09 C16 C 0 1 N N N -24.144 -15.108 4.133 -2.309 -0.566 0.456 C1 TCA 1 EOF O18 O2 O 0 1 N N N -22.916 -15.034 4.133 -2.144 -0.716 1.652 O TCA 2 EOF C10 C1 C 0 1 N N N -25.016 -13.845 3.884 -3.596 -0.089 -0.052 C2 TCA 3 EOF C11 C17 C 0 1 N N N -24.302 -12.746 3.905 -4.600 0.185 0.806 C3 TCA 4 EOF C12 C18 C 0 1 Y N N -25.177 -11.446 3.634 -5.894 0.665 0.296 C31 TCA 5 EOF C13 C2 C 0 1 Y N N -26.503 -11.451 3.947 -6.937 0.949 1.183 C32 TCA 6 EOF C14 C19 C 0 1 Y N N -27.266 -10.308 3.699 -8.147 1.398 0.697 C33 TCA 7 EOF C15 C3 C 0 1 Y N N -26.664 -9.181 3.133 -8.331 1.568 -0.664 C34 TCA 8 EOF C16 C20 C 0 1 Y N N -25.321 -9.175 2.807 -7.303 1.288 -1.548 C35 TCA 9 EOF C17 C4 C 0 1 Y N N -24.564 -10.300 3.051 -6.085 0.844 -1.078 C36 TCA 10 EOF N08 N1 N 0 1 N N N -24.826 -16.397 4.339 -1.304 -0.834 -0.402 N LEU 11 EOF C03 C11 C 0 1 N N S -24.046 -17.571 4.555 0.019 -1.199 0.111 CA LEU 12 EOF C02 C10 C 0 1 N N N -23.304 -17.944 3.251 1.076 -0.775 -0.876 C LEU 13 EOF O01 O1 O 0 1 N N N -23.758 -17.669 2.170 0.774 -0.556 -2.030 O LEU 14 EOF C04 C12 C 0 1 N N N -24.984 -18.745 4.919 0.087 -2.715 0.311 CB LEU 15 EOF C05 C13 C 0 1 N N N -25.724 -18.524 6.249 1.416 -3.082 0.975 CG LEU 16 EOF C06 C14 C 0 1 N N N -26.899 -19.496 6.393 1.444 -2.527 2.401 CD1 LEU 17 EOF C07 C15 C 0 1 N N N -24.763 -18.638 7.450 1.561 -4.605 1.018 CD2 LEU 18 EOF O29 O4 O 0 1 N N N -18.128 -15.950 2.125 5.916 1.445 1.763 OAD ELL 19 EOF C28 C9 C 0 1 N N N -19.010 -15.906 1.300 5.187 2.149 1.097 CD2 ELL 20 EOF N27 N3 N 0 1 N N N -19.014 -15.198 0.146 5.258 3.490 1.034 NAH ELL 21 EOF C26 C8 C 0 1 N N N -20.369 -15.497 -0.536 4.231 4.037 0.140 CAE ELL 22 EOF C25 C22 C 0 1 N N N -20.881 -16.800 0.192 3.750 2.842 -0.714 CD1 ELL 23 EOF C24 C7 C 0 1 N N S -20.401 -16.718 1.403 4.070 1.645 0.210 CG ELL 24 EOF C23 C21 C 0 1 N N N -20.054 -18.167 1.992 4.542 0.448 -0.618 CB ELL 25 EOF C20 C5 C 0 1 N N S -21.260 -19.069 2.173 3.363 -0.124 -1.407 CA ELL 26 EOF N19 N2 N 0 1 N N N -22.008 -18.675 3.363 2.355 -0.638 -0.476 N ELL 27 EOF C21 C6 C 0 1 N N N -20.782 -20.480 2.429 3.846 -1.243 -2.293 C ELL 28 EOF O22 O3 O 0 1 N N N -21.095 -21.332 1.713 3.396 -2.355 -2.160 O ELL 29 EOF H1 H1 H 0 1 N N N -26.082 -13.870 3.714 -3.742 0.045 -1.114 H2 TCA 30 EOF H21 H21 H 0 1 N N N -23.238 -12.726 4.086 -4.453 0.051 1.868 H3 TCA 31 EOF H3 H3 H 0 1 N N N -26.959 -12.328 4.382 -6.796 0.817 2.245 H32 TCA 32 EOF H23 H23 H 0 1 N N N -28.318 -10.295 3.944 -8.954 1.618 1.381 H33 TCA 33 EOF H4 H4 H 0 1 N N N -27.259 -8.299 2.947 -9.281 1.919 -1.039 H34 TCA 34 EOF H24 H24 H 0 1 N N N -24.870 -8.298 2.366 -7.452 1.427 -2.609 H35 TCA 35 EOF H5 H5 H 0 1 N N N -23.513 -10.313 2.802 -5.285 0.627 -1.769 H36 TCA 36 EOF H29 H29 H 0 1 N N N -25.825 -16.448 4.328 -1.456 -0.784 -1.358 H LEU 37 EOF H11 H11 H 0 1 N N N -23.315 -17.421 5.363 0.190 -0.699 1.064 HA LEU 38 EOF H12 H12 H 0 1 N N N -25.728 -18.862 4.118 -0.738 -3.035 0.947 HB2 LEU 39 EOF H13 H13 H 0 1 N N N -24.384 -19.663 4.999 0.015 -3.212 -0.656 HB3 LEU 40 EOF H14 H14 H 0 1 N N N -26.131 -17.502 6.241 2.239 -2.655 0.403 HG LEU 41 EOF H15 H15 H 0 1 N N N -27.409 -19.316 7.351 0.666 -3.008 2.993 HD11 LEU 42 EOF H16 H16 H 0 1 N N N -27.607 -19.340 5.566 2.417 -2.726 2.849 HD12 LEU 43 EOF H17 H17 H 0 1 N N N -26.525 -20.530 6.366 1.268 -1.452 2.375 HD13 LEU 44 EOF H18 H18 H 0 1 N N N -25.321 -18.475 8.384 1.541 -5.000 0.002 HD21 LEU 45 EOF H19 H19 H 0 1 N N N -24.310 -19.640 7.463 2.507 -4.866 1.491 HD22 LEU 46 EOF H20 H20 H 0 1 N N N -23.971 -17.880 7.359 0.738 -5.032 1.590 HD23 LEU 47 EOF H31 H31 H 0 1 N N N -18.287 -14.602 -0.196 5.904 4.027 1.518 H1 ELL 48 EOF H10 H10 H 0 1 N N N -20.234 -15.678 -1.613 3.402 4.443 0.720 H2 ELL 49 EOF H9 H9 H 0 1 N N N -21.073 -14.665 -0.389 4.659 4.809 -0.499 H3 ELL 50 EOF H27 H27 H 0 1 N N N -21.981 -16.825 0.212 2.680 2.909 -0.910 H4 ELL 51 EOF H28 H28 H 0 1 N N N -20.503 -17.700 -0.314 4.312 2.778 -1.646 H5 ELL 52 EOF H8 H8 H 0 1 N N N -21.067 -16.196 2.106 3.200 1.377 0.808 H6 ELL 53 EOF H25 H25 H 0 1 N N N -19.354 -18.661 1.302 5.321 0.769 -1.309 H7 ELL 54 EOF H26 H26 H 0 1 N N N -19.572 -18.035 2.972 4.940 -0.319 0.047 H8 ELL 55 EOF H6 H6 H 0 1 N N N -21.897 -19.038 1.277 2.922 0.662 -2.021 H9 ELL 56 EOF H30 H30 H 0 1 N N N -21.646 -18.899 4.268 2.609 -0.880 0.428 H11 ELL 57 EOF H7 H7 H 0 1 N N N -20.150 -20.692 3.279 4.596 -1.050 -3.046 H13 ELL 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 EOF C26 N27 SING N N 1 EOF C26 C25 SING N N 2 EOF N27 C28 SING N N 3 EOF C25 C24 SING N N 4 EOF C28 C24 SING N N 5 EOF C28 O29 DOUB N N 6 EOF C24 C23 SING N N 7 EOF O22 C21 DOUB N N 8 EOF C23 C20 SING N N 9 EOF O01 C02 DOUB N N 10 EOF C20 C21 SING N N 11 EOF C20 N19 SING N N 12 EOF C16 C17 DOUB Y N 13 EOF C16 C15 SING Y N 14 EOF C17 C12 SING Y N 15 EOF C15 C14 DOUB Y N 16 EOF C02 N19 SING N N 17 EOF C02 C03 SING N N 18 EOF C12 C11 SING N N 19 EOF C12 C13 DOUB Y N 20 EOF C14 C13 SING Y N 21 EOF C10 C11 DOUB N E 22 EOF C10 C09 SING N N 23 EOF C09 O18 DOUB N N 24 EOF C09 N08 SING N N 25 EOF N08 C03 SING N N 26 EOF C03 C04 SING N N 27 EOF C04 C05 SING N N 28 EOF C05 C06 SING N N 29 EOF C05 C07 SING N N 30 EOF C10 H1 SING N N 31 EOF C13 H3 SING N N 32 EOF C15 H4 SING N N 33 EOF C17 H5 SING N N 34 EOF C20 H6 SING N N 35 EOF C21 H7 SING N N 36 EOF C24 H8 SING N N 37 EOF C26 H9 SING N N 38 EOF C26 H10 SING N N 39 EOF C03 H11 SING N N 40 EOF C04 H12 SING N N 41 EOF C04 H13 SING N N 42 EOF C05 H14 SING N N 43 EOF C06 H15 SING N N 44 EOF C06 H16 SING N N 45 EOF C06 H17 SING N N 46 EOF C07 H18 SING N N 47 EOF C07 H19 SING N N 48 EOF C07 H20 SING N N 49 EOF C11 H21 SING N N 50 EOF C14 H23 SING N N 51 EOF C16 H24 SING N N 52 EOF C23 H25 SING N N 53 EOF C23 H26 SING N N 54 EOF C25 H27 SING N N 55 EOF C25 H28 SING N N 56 EOF N08 H29 SING N N 57 EOF N19 H30 SING N N 58 EOF N27 H31 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 EOF InChI InChI 1.03 "InChI=1S/C22H29N3O4/c1-15(2)12-19(25-20(27)9-8-16-6-4-3-5-7-16)22(29)24-18(14-26)13-17-10-11-23-21(17)28/h3-9,14-15,17-19H,10-13H2,1-2H3,(H,23,28)(H,24,29)(H,25,27)/b9-8+/t17-,18-,19-/m0/s1" EOF InChIKey InChI 1.03 WLXCENLBBWQJML-MRUBZEKTSA-N EOF SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)\C=C\c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O" EOF SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)C=Cc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)C=O" EOF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)NC(=O)/C=C/c2ccccc2" EOF SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)C=Cc2ccccc2" # _pdbx_chem_comp_identifier.comp_id EOF _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 "(2~{S})-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]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 EOF "Create component" 2020-01-17 PDBJ EOF "Initial release" 2020-05-27 RCSB ##