data_EJF # _chem_comp.id EJF _chem_comp.name "N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-1H-indole-2-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H37 N5 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-07 _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 511.613 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EJF _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 6LNQ _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 EJF C10 C1 C 0 1 Y N N -26.499 -10.482 4.687 -6.763 -0.023 -0.976 C10 EJF 1 EJF C13 C2 C 0 1 Y N N -27.543 -6.809 5.469 -9.687 0.233 1.390 C13 EJF 2 EJF C15 C3 C 0 1 Y N N -26.321 -7.869 7.223 -7.566 0.565 2.470 C15 EJF 3 EJF C20 C4 C 0 1 N N N -24.825 -12.035 1.915 -1.363 2.609 -0.960 C20 EJF 4 EJF C21 C5 C 0 1 N N N -23.821 -14.210 1.140 -0.296 1.480 -2.917 C21 EJF 5 EJF C24 C6 C 0 1 N N N -25.281 -18.840 6.655 2.388 -3.095 1.094 C24 EJF 6 EJF C26 C7 C 0 1 N N N -24.899 -17.560 7.380 2.266 -4.611 1.261 C26 EJF 7 EJF C28 C8 C 0 1 N N S -21.311 -18.966 2.277 5.277 -0.595 -0.702 C28 EJF 8 EJF C02 C9 C 0 1 N N N -23.397 -18.204 3.418 2.862 -0.902 -0.816 C02 EJF 9 EJF C03 C10 C 0 1 N N S -24.150 -17.671 4.649 1.524 -1.111 -0.155 C03 EJF 10 EJF C05 C11 C 0 1 N N N -24.229 -15.321 3.842 -0.695 -0.172 -0.516 C05 EJF 11 EJF C06 C12 C 0 1 N N S -25.031 -14.103 3.402 -1.838 0.200 -1.425 C06 EJF 12 EJF C08 C13 C 0 1 N N N -25.210 -12.603 5.724 -4.266 0.080 -1.257 C08 EJF 13 EJF C09 C14 C 0 1 Y N N -25.787 -11.148 5.657 -5.511 0.147 -0.477 C09 EJF 14 EJF C11 C15 C 0 1 Y N N -26.775 -9.137 5.204 -7.677 0.118 0.096 C11 EJF 15 EJF C12 C16 C 0 1 Y N N -27.447 -8.000 4.694 -9.073 0.048 0.185 C12 EJF 16 EJF C14 C17 C 0 1 Y N N -26.983 -6.760 6.721 -8.939 0.491 2.532 C14 EJF 17 EJF C16 C18 C 0 1 Y N N -26.220 -9.079 6.437 -6.917 0.380 1.253 C16 EJF 18 EJF C19 C19 C 0 1 N N N -24.174 -13.347 2.348 -1.561 1.564 -2.060 C19 EJF 19 EJF C23 C20 C 0 1 N N N -25.146 -18.763 5.149 1.317 -2.602 0.118 C23 EJF 20 EJF C25 C21 C 0 1 N N N -26.673 -19.360 7.077 2.193 -2.415 2.450 C25 EJF 21 EJF C29 C22 C 0 1 N N N -20.845 -20.349 2.575 5.889 -1.883 -1.190 C29 EJF 22 EJF C31 C23 C 0 1 N N N -20.091 -18.064 1.891 6.211 0.060 0.317 C31 EJF 23 EJF C32 C24 C 0 1 N N S -20.418 -16.646 1.562 5.638 1.415 0.737 C32 EJF 24 EJF C33 C25 C 0 1 N N N -21.003 -16.555 0.166 5.626 2.392 -0.462 C33 EJF 25 EJF C34 C26 C 0 1 N N N -20.469 -15.445 -0.400 5.967 3.734 0.222 C34 EJF 26 EJF C36 C27 C 0 1 N N N -19.068 -15.861 1.465 6.541 2.080 1.752 C36 EJF 27 EJF N04 N1 N 0 1 N N N -24.927 -16.559 4.219 0.462 -0.624 -1.039 N04 EJF 28 EJF N07 N2 N 0 1 N N N -24.949 -13.684 4.776 -3.079 0.267 -0.648 N07 EJF 29 EJF N17 N3 N 0 1 Y N N -25.620 -10.316 6.702 -5.594 0.393 0.880 N17 EJF 30 EJF N27 N4 N 0 1 N N N -21.951 -18.477 3.479 3.985 -0.877 -0.071 N27 EJF 31 EJF N35 N5 N 0 1 N N N -19.105 -15.184 0.308 6.714 3.377 1.434 N35 EJF 32 EJF O01 O1 O 0 1 N N N -23.978 -18.380 2.395 2.928 -0.756 -2.018 O01 EJF 33 EJF O18 O2 O 0 1 N N N -24.900 -12.912 6.819 -4.308 -0.144 -2.452 O18 EJF 34 EJF O22 O3 O 0 1 N N N -23.054 -15.262 3.995 -0.817 -0.065 0.686 O22 EJF 35 EJF O30 O4 O 0 1 N N N -21.036 -21.196 1.809 5.306 -2.928 -1.027 O30 EJF 36 EJF O37 O5 O 0 1 N N N -18.196 -15.886 2.246 7.036 1.525 2.710 O37 EJF 37 EJF H1 H1 H 0 1 N N N -26.798 -10.875 3.726 -7.016 -0.226 -2.006 H1 EJF 38 EJF H2 H2 H 0 1 N N N -28.056 -5.945 5.072 -10.763 0.178 1.457 H2 EJF 39 EJF H3 H3 H 0 1 N N N -25.878 -7.830 8.207 -6.993 0.766 3.364 H3 EJF 40 EJF H4 H4 H 0 1 N N N -25.068 -11.435 2.804 -1.165 3.580 -1.413 H4 EJF 41 EJF H5 H5 H 0 1 N N N -24.129 -11.475 1.274 -2.264 2.669 -0.350 H5 EJF 42 EJF H6 H6 H 0 1 N N N -25.747 -12.251 1.355 -0.518 2.321 -0.334 H6 EJF 43 EJF H7 H7 H 0 1 N N N -23.355 -15.146 1.481 -0.398 0.668 -3.637 H7 EJF 44 EJF H8 H8 H 0 1 N N N -24.736 -14.441 0.575 -0.154 2.421 -3.449 H8 EJF 45 EJF H9 H9 H 0 1 N N N -23.118 -13.665 0.493 0.565 1.291 -2.276 H9 EJF 46 EJF H10 H10 H 0 1 N N N -24.563 -19.604 6.987 3.375 -2.851 0.703 H10 EJF 47 EJF H11 H11 H 0 1 N N N -25.025 -17.700 8.464 1.278 -4.855 1.652 H11 EJF 48 EJF H12 H12 H 0 1 N N N -23.849 -17.314 7.162 2.404 -5.095 0.295 H12 EJF 49 EJF H13 H13 H 0 1 N N N -25.546 -16.739 7.039 3.028 -4.962 1.957 H13 EJF 50 EJF H14 H14 H 0 1 N N N -22.023 -18.982 1.439 5.129 0.080 -1.546 H14 EJF 51 EJF H15 H15 H 0 1 N N N -23.444 -17.404 5.449 1.494 -0.562 0.786 H15 EJF 52 EJF H16 H16 H 0 1 N N N -26.043 -14.345 3.045 -1.940 -0.551 -2.207 H16 EJF 53 EJF H17 H17 H 0 1 N N N -27.890 -8.036 3.710 -9.663 -0.153 -0.697 H17 EJF 54 EJF H18 H18 H 0 1 N N N -27.058 -5.860 7.313 -9.440 0.635 3.478 H18 EJF 55 EJF H19 H19 H 0 1 N N N -23.227 -13.086 2.842 -2.406 1.852 -2.687 H19 EJF 56 EJF H20 H20 H 0 1 N N N -26.137 -18.545 4.725 1.395 -3.157 -0.817 H20 EJF 57 EJF H21 H21 H 0 1 N N N -24.798 -19.740 4.784 0.330 -2.758 0.552 H21 EJF 58 EJF H22 H22 H 0 1 N N N -26.732 -19.402 8.175 1.233 -2.714 2.872 H22 EJF 59 EJF H23 H23 H 0 1 N N N -27.449 -18.682 6.694 2.995 -2.713 3.125 H23 EJF 60 EJF H24 H24 H 0 1 N N N -26.829 -20.367 6.663 2.211 -1.332 2.320 H24 EJF 61 EJF H25 H25 H 0 1 N N N -20.331 -20.561 3.501 6.849 -1.871 -1.686 H25 EJF 62 EJF H26 H26 H 0 1 N N N -19.603 -18.512 1.013 6.301 -0.583 1.192 H26 EJF 63 EJF H27 H27 H 0 1 N N N -19.390 -18.062 2.738 7.194 0.204 -0.131 H27 EJF 64 EJF H28 H28 H 0 1 N N N -21.084 -16.192 2.311 4.633 1.295 1.141 H28 EJF 65 EJF H29 H29 H 0 1 N N N -22.098 -16.467 0.217 6.387 2.122 -1.193 H29 EJF 66 EJF H30 H30 H 0 1 N N N -20.734 -17.447 -0.418 4.639 2.429 -0.924 H30 EJF 67 EJF H31 H31 H 0 1 N N N -20.311 -15.608 -1.476 6.585 4.346 -0.435 H31 EJF 68 EJF H32 H32 H 0 1 N N N -21.141 -14.586 -0.254 5.053 4.267 0.486 H32 EJF 69 EJF H33 H33 H 0 1 N N N -25.924 -16.618 4.174 0.591 -0.628 -2.000 H33 EJF 70 EJF H34 H34 H 0 1 N N N -24.551 -14.442 5.293 -3.045 0.445 0.305 H34 EJF 71 EJF H35 H35 H 0 1 N N N -25.137 -10.548 7.546 -4.842 0.550 1.472 H35 EJF 72 EJF H36 H36 H 0 1 N N N -21.431 -18.330 4.320 3.938 -1.045 0.883 H36 EJF 73 EJF H37 H37 H 0 1 N N N -18.372 -14.603 -0.045 7.261 3.996 1.942 H37 EJF 74 # # 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 EJF C34 C33 SING N N 1 EJF C34 N35 SING N N 2 EJF C33 C32 SING N N 3 EJF N35 C36 SING N N 4 EJF C21 C19 SING N N 5 EJF C36 C32 SING N N 6 EJF C36 O37 DOUB N N 7 EJF C32 C31 SING N N 8 EJF O30 C29 DOUB N N 9 EJF C31 C28 SING N N 10 EJF C20 C19 SING N N 11 EJF C28 C29 SING N N 12 EJF C28 N27 SING N N 13 EJF C19 C06 SING N N 14 EJF O01 C02 DOUB N N 15 EJF C06 C05 SING N N 16 EJF C06 N07 SING N N 17 EJF C02 N27 SING N N 18 EJF C02 C03 SING N N 19 EJF C05 O22 DOUB N N 20 EJF C05 N04 SING N N 21 EJF N04 C03 SING N N 22 EJF C03 C23 SING N N 23 EJF C10 C11 SING Y N 24 EJF C10 C09 DOUB Y N 25 EJF C12 C11 DOUB Y N 26 EJF C12 C13 SING Y N 27 EJF N07 C08 SING N N 28 EJF C23 C24 SING N N 29 EJF C11 C16 SING Y N 30 EJF C13 C14 DOUB Y N 31 EJF C09 C08 SING N N 32 EJF C09 N17 SING Y N 33 EJF C08 O18 DOUB N N 34 EJF C16 N17 SING Y N 35 EJF C16 C15 DOUB Y N 36 EJF C24 C25 SING N N 37 EJF C24 C26 SING N N 38 EJF C14 C15 SING Y N 39 EJF C10 H1 SING N N 40 EJF C13 H2 SING N N 41 EJF C15 H3 SING N N 42 EJF C20 H4 SING N N 43 EJF C20 H5 SING N N 44 EJF C20 H6 SING N N 45 EJF C21 H7 SING N N 46 EJF C21 H8 SING N N 47 EJF C21 H9 SING N N 48 EJF C24 H10 SING N N 49 EJF C26 H11 SING N N 50 EJF C26 H12 SING N N 51 EJF C26 H13 SING N N 52 EJF C28 H14 SING N N 53 EJF C03 H15 SING N N 54 EJF C06 H16 SING N N 55 EJF C12 H17 SING N N 56 EJF C14 H18 SING N N 57 EJF C19 H19 SING N N 58 EJF C23 H20 SING N N 59 EJF C23 H21 SING N N 60 EJF C25 H22 SING N N 61 EJF C25 H23 SING N N 62 EJF C25 H24 SING N N 63 EJF C29 H25 SING N N 64 EJF C31 H26 SING N N 65 EJF C31 H27 SING N N 66 EJF C32 H28 SING N N 67 EJF C33 H29 SING N N 68 EJF C33 H30 SING N N 69 EJF C34 H31 SING N N 70 EJF C34 H32 SING N N 71 EJF N04 H33 SING N N 72 EJF N07 H34 SING N N 73 EJF N17 H35 SING N N 74 EJF N27 H36 SING N N 75 EJF N35 H37 SING N N 76 # # 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 EJF InChI InChI 1.03 "InChI=1S/C27H37N5O5/c1-15(2)11-21(25(35)29-19(14-33)12-18-9-10-28-24(18)34)31-27(37)23(16(3)4)32-26(36)22-13-17-7-5-6-8-20(17)30-22/h5-8,13-16,18-19,21,23,30H,9-12H2,1-4H3,(H,28,34)(H,29,35)(H,31,37)(H,32,36)/t18-,19-,21-,23-/m0/s1" EJF InChIKey InChI 1.03 BRIFXLOFHLLUBS-YDWJEQILSA-N EJF SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1[nH]c2ccccc2c1)C(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=O" EJF SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)[CH](NC(=O)c1[nH]c2ccccc2c1)C(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C=O" EJF 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@H](C(C)C)NC(=O)c2cc3ccccc3[nH]2" EJF SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)C(C(C)C)NC(=O)c2cc3ccccc3[nH]2" # _pdbx_chem_comp_identifier.comp_id EJF _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 "~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-1~{H}-indole-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EJF "Create component" 2020-01-07 PDBJ EJF "Initial release" 2020-05-27 RCSB 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