data_DEJ # _chem_comp.id DEJ _chem_comp.name "tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H39 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-25 _chem_comp.pdbx_modified_date 2017-12-08 _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 525.706 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DEJ _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 6BDI _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 DEJ C01 C1 C 0 1 N N N -23.336 -19.441 -9.284 -3.010 -4.479 2.042 C01 DEJ 1 DEJ C02 C2 C 0 1 N N N -24.119 -18.211 -8.729 -3.062 -2.951 2.104 C02 DEJ 2 DEJ C03 C3 C 0 1 N N N -24.215 -17.199 -9.863 -2.270 -2.463 3.319 C03 DEJ 3 DEJ C05 C4 C 0 1 N N R -21.925 -17.490 -7.609 -3.013 -1.052 0.604 C05 DEJ 4 DEJ C06 C5 C 0 1 N N N -21.311 -16.090 -7.389 -2.007 -0.262 -0.237 C06 DEJ 5 DEJ C08 C6 C 0 1 N N N -19.095 -17.681 -9.030 0.552 0.955 -0.414 C08 DEJ 6 DEJ C09 C7 C 0 1 N N S -19.578 -17.905 -10.506 1.885 1.277 0.265 C09 DEJ 7 DEJ C10 C8 C 0 1 N N N -20.841 -17.033 -10.835 2.722 2.169 -0.653 C10 DEJ 8 DEJ C11 C9 C 0 1 Y N N -20.893 -16.273 -12.106 3.980 2.587 0.063 C11 DEJ 9 DEJ C12 C10 C 0 1 Y N N -19.999 -16.489 -13.175 4.168 3.725 0.750 C12 DEJ 10 DEJ C14 C11 C 0 1 Y N N -21.397 -14.793 -13.849 6.112 2.609 0.913 C14 DEJ 11 DEJ C15 C12 C 0 1 Y N N -21.790 -15.177 -12.548 5.229 1.825 0.148 C15 DEJ 12 DEJ C16 C13 C 0 1 Y N N -22.890 -14.456 -12.003 5.648 0.590 -0.350 C16 DEJ 13 DEJ C17 C14 C 0 1 Y N N -23.535 -13.438 -12.719 6.914 0.148 -0.091 C17 DEJ 14 DEJ C18 C15 C 0 1 Y N N -23.106 -13.093 -14.019 7.789 0.918 0.664 C18 DEJ 15 DEJ C19 C16 C 0 1 Y N N -22.040 -13.765 -14.594 7.397 2.139 1.165 C19 DEJ 16 DEJ C21 C17 C 0 1 N N N -20.465 -19.893 -11.946 2.953 -0.780 -0.489 C21 DEJ 17 DEJ C24 C18 C 0 1 N N N -22.493 -21.199 -12.897 3.955 -2.749 -1.392 C24 DEJ 18 DEJ C25 C19 C 0 1 N N N -23.805 -21.779 -12.325 4.842 -1.952 -2.351 C25 DEJ 19 DEJ C26 C20 C 0 1 N N N -21.760 -22.383 -13.598 2.672 -3.167 -2.112 C26 DEJ 20 DEJ C27 C21 C 0 1 N N N -22.847 -20.084 -13.894 4.706 -3.996 -0.920 C27 DEJ 21 DEJ C28 C22 C 0 1 N N N -21.239 -18.578 -6.732 -4.310 -1.178 -0.152 C28 DEJ 22 DEJ C31 C23 C 0 1 N N N -20.353 -21.053 -6.884 -6.453 -0.281 -0.886 C31 DEJ 23 DEJ C32 C24 C 0 1 Y N N -19.951 -21.749 -8.155 -7.253 0.987 -0.726 C32 DEJ 24 DEJ C33 C25 C 0 1 Y N N -20.862 -22.111 -9.119 -7.102 2.031 -1.625 C33 DEJ 25 DEJ C34 C26 C 0 1 Y N N -20.510 -22.716 -10.302 -7.859 3.178 -1.438 C34 DEJ 26 DEJ C35 C27 C 0 1 Y N N -19.166 -22.943 -10.541 -8.732 3.241 -0.369 C35 DEJ 27 DEJ C37 C28 C 0 1 Y N N -18.652 -22.003 -8.486 -8.151 1.120 0.317 C37 DEJ 28 DEJ N04 N1 N 0 1 N N N -23.445 -17.584 -7.460 -2.475 -2.391 0.880 N04 DEJ 29 DEJ N13 N2 N 0 1 Y N N -20.301 -15.590 -14.242 5.436 3.757 1.263 N13 DEJ 30 DEJ N20 N3 N 0 1 N N N -19.822 -19.342 -10.774 2.611 0.032 0.531 N20 DEJ 31 DEJ N30 N4 N 0 1 N N N -20.962 -19.814 -7.295 -5.192 -0.159 -0.152 N30 DEJ 32 DEJ N36 N5 N 0 1 Y N N -18.267 -22.607 -9.627 -8.849 2.228 0.468 N36 DEJ 33 DEJ O22 O1 O 0 1 N N N -19.688 -20.430 -12.772 2.659 -0.479 -1.630 O22 DEJ 34 DEJ O23 O2 O 0 1 N N N -21.716 -20.554 -11.825 3.620 -1.923 -0.245 O23 DEJ 35 DEJ O29 O3 O 0 1 N N N -20.923 -18.267 -5.554 -4.561 -2.196 -0.762 O29 DEJ 36 DEJ S07 S1 S 0 1 N N N -19.660 -16.025 -8.260 -0.500 0.021 0.732 S07 DEJ 37 DEJ H1 H1 H 0 1 N N N -23.241 -20.202 -8.496 -1.973 -4.804 1.954 H1 DEJ 38 DEJ H2 H2 H 0 1 N N N -23.880 -19.866 -10.140 -3.445 -4.895 2.951 H2 DEJ 39 DEJ H3 H3 H 0 1 N N N -22.334 -19.122 -9.608 -3.573 -4.827 1.176 H3 DEJ 40 DEJ H4 H4 H 0 1 N N N -25.133 -18.538 -8.456 -4.099 -2.627 2.192 H4 DEJ 41 DEJ H5 H5 H 0 1 N N N -24.762 -16.310 -9.516 -2.379 -1.383 3.413 H5 DEJ 42 DEJ H6 H6 H 0 1 N N N -23.203 -16.906 -10.180 -2.651 -2.946 4.219 H6 DEJ 43 DEJ H7 H7 H 0 1 N N N -24.749 -17.650 -10.712 -1.217 -2.713 3.191 H7 DEJ 44 DEJ H8 H8 H 0 1 N N N -21.702 -17.759 -8.652 -3.189 -0.530 1.544 H8 DEJ 45 DEJ H9 H9 H 0 1 N N N -21.170 -15.911 -6.313 -1.761 -0.828 -1.135 H9 DEJ 46 DEJ H10 H10 H 0 1 N N N -21.980 -15.322 -7.804 -2.443 0.696 -0.519 H10 DEJ 47 DEJ H11 H11 H 0 1 N N N -19.488 -18.501 -8.411 0.052 1.883 -0.692 H11 DEJ 48 DEJ H12 H12 H 0 1 N N N -17.995 -17.708 -9.019 0.734 0.358 -1.308 H12 DEJ 49 DEJ H13 H13 H 0 1 N N N -18.768 -17.565 -11.168 1.698 1.796 1.205 H13 DEJ 50 DEJ H14 H14 H 0 1 N N N -20.945 -16.301 -10.020 2.984 1.618 -1.556 H14 DEJ 51 DEJ H15 H15 H 0 1 N N N -21.707 -17.711 -10.832 2.147 3.055 -0.923 H15 DEJ 52 DEJ H16 H16 H 0 1 N N N -19.207 -17.223 -13.185 3.428 4.501 0.879 H16 DEJ 53 DEJ H17 H17 H 0 1 N N N -23.237 -14.700 -11.010 4.972 -0.015 -0.938 H17 DEJ 54 DEJ H18 H18 H 0 1 N N N -24.367 -12.913 -12.273 7.237 -0.808 -0.476 H18 DEJ 55 DEJ H19 H19 H 0 1 N N N -23.608 -12.307 -14.564 8.787 0.554 0.861 H19 DEJ 56 DEJ H20 H20 H 0 1 N N N -21.703 -13.514 -15.589 8.085 2.731 1.750 H20 DEJ 57 DEJ H21 H21 H 0 1 N N N -23.571 -22.580 -11.608 5.756 -1.654 -1.838 H21 DEJ 58 DEJ H22 H22 H 0 1 N N N -24.366 -20.982 -11.814 5.094 -2.572 -3.212 H22 DEJ 59 DEJ H23 H23 H 0 1 N N N -24.413 -22.188 -13.145 4.308 -1.064 -2.687 H23 DEJ 60 DEJ H24 H24 H 0 1 N N N -21.523 -23.159 -12.856 2.924 -3.787 -2.972 H24 DEJ 61 DEJ H25 H25 H 0 1 N N N -22.410 -22.807 -14.377 2.040 -3.734 -1.428 H25 DEJ 62 DEJ H26 H26 H 0 1 N N N -20.829 -22.018 -14.056 2.137 -2.278 -2.448 H26 DEJ 63 DEJ H27 H27 H 0 1 N N N -23.361 -19.268 -13.365 5.620 -3.698 -0.407 H27 DEJ 64 DEJ H28 H28 H 0 1 N N N -21.926 -19.698 -14.355 4.074 -4.563 -0.237 H28 DEJ 65 DEJ H29 H29 H 0 1 N N N -23.507 -20.487 -14.676 4.957 -4.615 -1.781 H29 DEJ 66 DEJ H30 H30 H 0 1 N N N -21.073 -21.666 -6.322 -7.023 -1.122 -0.493 H30 DEJ 67 DEJ H31 H31 H 0 1 N N N -19.470 -20.857 -6.258 -6.244 -0.446 -1.943 H31 DEJ 68 DEJ H32 H32 H 0 1 N N N -21.907 -21.910 -8.938 -6.411 1.953 -2.451 H32 DEJ 69 DEJ H33 H33 H 0 1 N N N -21.260 -23.006 -11.023 -7.766 4.011 -2.119 H33 DEJ 70 DEJ H34 H34 H 0 1 N N N -18.850 -23.393 -11.471 -9.325 4.131 -0.216 H34 DEJ 71 DEJ H35 H35 H 0 1 N N N -17.884 -21.701 -7.789 -8.278 0.310 1.019 H35 DEJ 72 DEJ H36 H36 H 0 1 N N N -23.813 -16.665 -7.319 -1.468 -2.371 0.938 H36 DEJ 73 DEJ H38 H38 H 0 1 N N N -19.819 -15.535 -15.117 5.805 4.480 1.794 H38 DEJ 74 DEJ H39 H39 H 0 1 N N N -19.513 -19.991 -10.079 2.845 -0.207 1.441 H39 DEJ 75 DEJ H40 H40 H 0 1 N N N -21.269 -19.857 -8.246 -4.992 0.656 0.336 H40 DEJ 76 # 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 DEJ C19 C18 DOUB Y N 1 DEJ C19 C14 SING Y N 2 DEJ N13 C14 SING Y N 3 DEJ N13 C12 SING Y N 4 DEJ C18 C17 SING Y N 5 DEJ C27 C24 SING N N 6 DEJ C14 C15 DOUB Y N 7 DEJ C26 C24 SING N N 8 DEJ C12 C11 DOUB Y N 9 DEJ C24 C25 SING N N 10 DEJ C24 O23 SING N N 11 DEJ O22 C21 DOUB N N 12 DEJ C17 C16 DOUB Y N 13 DEJ C15 C11 SING Y N 14 DEJ C15 C16 SING Y N 15 DEJ C11 C10 SING N N 16 DEJ C21 O23 SING N N 17 DEJ C21 N20 SING N N 18 DEJ C10 C09 SING N N 19 DEJ N20 C09 SING N N 20 DEJ C35 C34 DOUB Y N 21 DEJ C35 N36 SING Y N 22 DEJ C09 C08 SING N N 23 DEJ C34 C33 SING Y N 24 DEJ C03 C02 SING N N 25 DEJ N36 C37 DOUB Y N 26 DEJ C01 C02 SING N N 27 DEJ C33 C32 DOUB Y N 28 DEJ C08 S07 SING N N 29 DEJ C02 N04 SING N N 30 DEJ C37 C32 SING Y N 31 DEJ S07 C06 SING N N 32 DEJ C32 C31 SING N N 33 DEJ C05 N04 SING N N 34 DEJ C05 C06 SING N N 35 DEJ C05 C28 SING N N 36 DEJ N30 C31 SING N N 37 DEJ N30 C28 SING N N 38 DEJ C28 O29 DOUB N N 39 DEJ C01 H1 SING N N 40 DEJ C01 H2 SING N N 41 DEJ C01 H3 SING N N 42 DEJ C02 H4 SING N N 43 DEJ C03 H5 SING N N 44 DEJ C03 H6 SING N N 45 DEJ C03 H7 SING N N 46 DEJ C05 H8 SING N N 47 DEJ C06 H9 SING N N 48 DEJ C06 H10 SING N N 49 DEJ C08 H11 SING N N 50 DEJ C08 H12 SING N N 51 DEJ C09 H13 SING N N 52 DEJ C10 H14 SING N N 53 DEJ C10 H15 SING N N 54 DEJ C12 H16 SING N N 55 DEJ C16 H17 SING N N 56 DEJ C17 H18 SING N N 57 DEJ C18 H19 SING N N 58 DEJ C19 H20 SING N N 59 DEJ C25 H21 SING N N 60 DEJ C25 H22 SING N N 61 DEJ C25 H23 SING N N 62 DEJ C26 H24 SING N N 63 DEJ C26 H25 SING N N 64 DEJ C26 H26 SING N N 65 DEJ C27 H27 SING N N 66 DEJ C27 H28 SING N N 67 DEJ C27 H29 SING N N 68 DEJ C31 H30 SING N N 69 DEJ C31 H31 SING N N 70 DEJ C33 H32 SING N N 71 DEJ C34 H33 SING N N 72 DEJ C35 H34 SING N N 73 DEJ C37 H35 SING N N 74 DEJ N04 H36 SING N N 75 DEJ N13 H38 SING N N 76 DEJ N20 H39 SING N N 77 DEJ N30 H40 SING N N 78 # 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 DEJ SMILES ACDLabs 12.01 "CC(NC(CSCC(Cc1cnc2c1cccc2)NC(OC(C)(C)C)=O)C(=O)NCc3cccnc3)C" DEJ InChI InChI 1.03 "InChI=1S/C28H39N5O3S/c1-19(2)32-25(26(34)31-15-20-9-8-12-29-14-20)18-37-17-22(33-27(35)36-28(3,4)5)13-21-16-30-24-11-7-6-10-23(21)24/h6-12,14,16,19,22,25,30,32H,13,15,17-18H2,1-5H3,(H,31,34)(H,33,35)/t22-,25-/m0/s1" DEJ InChIKey InChI 1.03 DBOABZUTUVHXIF-DHLKQENFSA-N DEJ SMILES_CANONICAL CACTVS 3.385 "CC(C)N[C@@H](CSC[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)NCc3cccnc3" DEJ SMILES CACTVS 3.385 "CC(C)N[CH](CSC[CH](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)NCc3cccnc3" DEJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)N[C@@H](CSC[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C)C(=O)NCc3cccnc3" DEJ SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)NC(CSCC(Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C)C(=O)NCc3cccnc3" # 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 DEJ "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate" DEJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{tert}-butyl ~{N}-[(2~{S})-1-(1~{H}-indol-3-yl)-3-[(2~{R})-3-oxidanylidene-2-(propan-2-ylamino)-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-propan-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 DEJ "Create component" 2017-10-25 RCSB DEJ "Initial release" 2017-12-13 RCSB #