data_D7J # _chem_comp.id D7J _chem_comp.name "tert-butyl [(2S)-1-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H38 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-23 _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 486.670 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D7J _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 6BD7 _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 D7J C01 C1 C 0 1 N N N -14.272 -33.772 -6.396 -2.662 4.883 0.172 C01 D7J 1 D7J C02 C2 C 0 1 N N N -15.736 -33.825 -6.350 -2.606 3.482 -0.441 C02 D7J 2 D7J C03 C3 C 0 1 N N N -16.141 -34.555 -5.179 -1.620 3.476 -1.610 C03 D7J 3 D7J C05 C4 C 0 1 N N R -17.461 -34.028 -7.931 -2.685 1.176 0.292 C05 D7J 4 D7J C06 C5 C 0 1 N N N -18.634 -34.955 -7.721 -1.780 0.129 0.945 C06 D7J 5 D7J C08 C6 C 0 1 N N N -19.646 -34.623 -10.482 0.774 -1.106 1.065 C08 D7J 6 D7J C09 C7 C 0 1 N N S -18.535 -33.733 -11.031 2.202 -1.188 0.522 C09 D7J 7 D7J C10 C8 C 0 1 N N N -19.136 -32.355 -11.527 2.934 -2.356 1.186 C10 D7J 8 D7J C11 C9 C 0 1 Y N N -18.240 -31.422 -12.250 4.297 -2.514 0.563 C11 D7J 9 D7J C12 C10 C 0 1 Y N N -18.767 -30.302 -12.896 5.380 -1.837 1.092 C12 D7J 10 D7J C13 C11 C 0 1 Y N N -17.976 -29.408 -13.580 6.631 -1.980 0.521 C13 D7J 11 D7J C14 C12 C 0 1 Y N N -16.605 -29.604 -13.663 6.798 -2.802 -0.579 C14 D7J 12 D7J C15 C13 C 0 1 Y N N -16.045 -30.711 -13.037 5.715 -3.479 -1.107 C15 D7J 13 D7J C16 C14 C 0 1 Y N N -16.852 -31.603 -12.333 4.466 -3.340 -0.532 C16 D7J 14 D7J C18 C15 C 0 1 N N N -17.733 -35.413 -13.047 3.947 0.444 0.047 C18 D7J 15 D7J C21 C16 C 0 1 N N N -16.254 -37.399 -13.530 5.706 1.942 -0.552 C21 D7J 16 D7J C22 C17 C 0 1 N N N -15.858 -38.719 -12.785 5.203 2.083 -1.990 C22 D7J 17 D7J C23 C18 C 0 1 N N N -14.982 -36.548 -13.623 6.770 0.844 -0.488 C23 D7J 18 D7J C24 C19 C 0 1 N N N -16.784 -37.777 -14.929 6.315 3.268 -0.092 C24 D7J 19 D7J C25 C20 C 0 1 N N N -17.917 -32.644 -7.265 -4.081 1.049 0.847 C25 D7J 20 D7J C28 C21 C 0 1 N N N -18.060 -30.185 -7.343 -6.306 0.056 0.835 C28 D7J 21 D7J C29 C22 C 0 1 Y N N -18.725 -29.467 -8.475 -7.069 -0.976 0.045 C29 D7J 22 D7J C30 C23 C 0 1 Y N N -18.003 -28.908 -9.471 -7.049 -2.308 0.428 C30 D7J 23 D7J C31 C24 C 0 1 Y N N -18.549 -28.268 -10.524 -7.765 -3.223 -0.329 C31 D7J 24 D7J C32 C25 C 0 1 Y N N -19.979 -28.205 -10.620 -8.471 -2.780 -1.431 C32 D7J 25 D7J C34 C26 C 0 1 Y N N -20.074 -29.363 -8.639 -7.802 -0.606 -1.066 C34 D7J 26 D7J N04 N1 N 0 1 N N N -16.223 -34.569 -7.414 -2.165 2.519 0.577 N04 D7J 27 D7J N17 N2 N 0 1 N N N -17.520 -34.502 -11.947 2.908 0.061 0.816 N17 D7J 28 D7J N27 N3 N 0 1 N N N -17.605 -31.448 -7.866 -4.949 0.179 0.295 N27 D7J 29 D7J N33 N4 N 0 1 Y N N -20.714 -28.703 -9.678 -8.467 -1.504 -1.766 N33 D7J 30 D7J O19 O1 O 0 1 N N N -17.692 -35.008 -14.182 4.298 -0.247 -0.889 O19 D7J 31 D7J O20 O2 O 0 1 N N N -17.346 -36.752 -12.774 4.597 1.592 0.317 O20 D7J 32 D7J O26 O3 O 0 1 N N N -18.576 -32.651 -6.257 -4.422 1.730 1.791 O26 D7J 33 D7J S07 S1 S 0 1 N N N -19.996 -34.223 -8.732 -0.139 0.183 0.173 S07 D7J 34 D7J H1 H1 H 0 1 N N N -13.899 -33.180 -5.547 -2.990 5.597 -0.584 H1 D7J 35 D7J H2 H2 H 0 1 N N N -13.866 -34.793 -6.337 -3.365 4.887 1.005 H2 D7J 36 D7J H3 H3 H 0 1 N N N -13.952 -33.304 -7.339 -1.671 5.162 0.530 H3 D7J 37 D7J H4 H4 H 0 1 N N N -16.156 -32.808 -6.341 -3.597 3.203 -0.800 H4 D7J 38 D7J H5 H5 H 0 1 N N N -15.791 -34.028 -4.279 -1.529 2.463 -2.004 H5 D7J 39 D7J H6 H6 H 0 1 N N N -17.238 -34.632 -5.156 -1.982 4.139 -2.395 H6 D7J 40 D7J H7 H7 H 0 1 N N N -15.704 -35.564 -5.206 -0.645 3.820 -1.265 H7 D7J 41 D7J H8 H8 H 0 1 N N N -17.352 -33.849 -9.011 -2.707 1.015 -0.786 H8 D7J 42 D7J H9 H9 H 0 1 N N N -18.915 -34.990 -6.658 -1.688 0.342 2.010 H9 D7J 43 D7J H10 H10 H 0 1 N N N -18.394 -35.970 -8.070 -2.213 -0.862 0.808 H10 D7J 44 D7J H11 H11 H 0 1 N N N -20.559 -34.468 -11.076 0.276 -2.066 0.925 H11 D7J 45 D7J H12 H12 H 0 1 N N N -19.334 -35.675 -10.556 0.802 -0.863 2.127 H12 D7J 46 D7J H13 H13 H 0 1 N N N -17.941 -33.459 -10.147 2.172 -1.344 -0.557 H13 D7J 47 D7J H14 H14 H 0 1 N N N -19.512 -31.825 -10.640 3.042 -2.158 2.252 H14 D7J 48 D7J H15 H15 H 0 1 N N N -19.976 -32.588 -12.199 2.361 -3.273 1.042 H15 D7J 49 D7J H16 H16 H 0 1 N N N -19.833 -30.132 -12.857 5.249 -1.195 1.951 H16 D7J 50 D7J H17 H17 H 0 1 N N N -18.425 -28.548 -14.055 7.477 -1.451 0.933 H17 D7J 51 D7J H18 H18 H 0 1 N N N -15.983 -28.907 -14.205 7.775 -2.914 -1.025 H18 D7J 52 D7J H19 H19 H 0 1 N N N -14.980 -30.881 -13.096 5.846 -4.120 -1.966 H19 D7J 53 D7J H20 H20 H 0 1 N N N -16.399 -32.451 -11.841 3.620 -3.869 -0.945 H20 D7J 54 D7J H21 H21 H 0 1 N N N -15.476 -38.475 -11.783 4.446 2.865 -2.035 H21 D7J 55 D7J H22 H22 H 0 1 N N N -16.742 -39.367 -12.693 6.036 2.345 -2.642 H22 D7J 56 D7J H23 H23 H 0 1 N N N -15.078 -39.243 -13.357 4.769 1.138 -2.317 H23 D7J 57 D7J H24 H24 H 0 1 N N N -14.633 -36.298 -12.610 7.602 1.106 -1.140 H24 D7J 58 D7J H25 H25 H 0 1 N N N -14.200 -37.114 -14.151 7.128 0.744 0.536 H25 D7J 59 D7J H26 H26 H 0 1 N N N -15.200 -35.622 -14.175 6.336 -0.101 -0.815 H26 D7J 60 D7J H27 H27 H 0 1 N N N -17.694 -38.385 -14.825 5.558 4.051 -0.137 H27 D7J 61 D7J H28 H28 H 0 1 N N N -17.018 -36.861 -15.492 6.674 3.168 0.932 H28 D7J 62 D7J H29 H29 H 0 1 N N N -16.018 -38.353 -15.468 7.148 3.531 -0.744 H29 D7J 63 D7J H30 H30 H 0 1 N N N -17.207 -29.599 -6.971 -6.814 1.018 0.762 H30 D7J 64 D7J H31 H31 H 0 1 N N N -18.777 -30.349 -6.525 -6.255 -0.250 1.879 H31 D7J 65 D7J H32 H32 H 0 1 N N N -16.926 -28.978 -9.420 -6.488 -2.626 1.294 H32 D7J 66 D7J H33 H33 H 0 1 N N N -17.924 -27.813 -11.278 -7.772 -4.269 -0.060 H33 D7J 67 D7J H34 H34 H 0 1 N N N -20.442 -27.742 -11.479 -9.032 -3.486 -2.025 H34 D7J 68 D7J H35 H35 H 0 1 N N N -20.699 -29.835 -7.896 -7.827 0.431 -1.369 H35 D7J 69 D7J H36 H36 H 0 1 N N N -16.384 -35.507 -7.106 -2.433 2.822 1.502 H36 D7J 70 D7J H38 H38 H 0 1 N N N -16.558 -34.332 -11.732 2.628 0.612 1.563 H38 D7J 71 D7J H39 H39 H 0 1 N N N -17.044 -31.455 -8.694 -4.676 -0.366 -0.460 H39 D7J 72 # 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 D7J C24 C21 SING N N 1 D7J O19 C18 DOUB N N 2 D7J C14 C13 DOUB Y N 3 D7J C14 C15 SING Y N 4 D7J C23 C21 SING N N 5 D7J C13 C12 SING Y N 6 D7J C21 C22 SING N N 7 D7J C21 O20 SING N N 8 D7J C18 O20 SING N N 9 D7J C18 N17 SING N N 10 D7J C15 C16 DOUB Y N 11 D7J C12 C11 DOUB Y N 12 D7J C16 C11 SING Y N 13 D7J C11 C10 SING N N 14 D7J N17 C09 SING N N 15 D7J C10 C09 SING N N 16 D7J C09 C08 SING N N 17 D7J C32 C31 DOUB Y N 18 D7J C32 N33 SING Y N 19 D7J C31 C30 SING Y N 20 D7J C08 S07 SING N N 21 D7J N33 C34 DOUB Y N 22 D7J C30 C29 DOUB Y N 23 D7J S07 C06 SING N N 24 D7J C34 C29 SING Y N 25 D7J C29 C28 SING N N 26 D7J C05 C06 SING N N 27 D7J C05 N04 SING N N 28 D7J C05 C25 SING N N 29 D7J N27 C28 SING N N 30 D7J N27 C25 SING N N 31 D7J N04 C02 SING N N 32 D7J C25 O26 DOUB N N 33 D7J C01 C02 SING N N 34 D7J C02 C03 SING N N 35 D7J C01 H1 SING N N 36 D7J C01 H2 SING N N 37 D7J C01 H3 SING N N 38 D7J C02 H4 SING N N 39 D7J C03 H5 SING N N 40 D7J C03 H6 SING N N 41 D7J C03 H7 SING N N 42 D7J C05 H8 SING N N 43 D7J C06 H9 SING N N 44 D7J C06 H10 SING N N 45 D7J C08 H11 SING N N 46 D7J C08 H12 SING N N 47 D7J C09 H13 SING N N 48 D7J C10 H14 SING N N 49 D7J C10 H15 SING N N 50 D7J C12 H16 SING N N 51 D7J C13 H17 SING N N 52 D7J C14 H18 SING N N 53 D7J C15 H19 SING N N 54 D7J C16 H20 SING N N 55 D7J C22 H21 SING N N 56 D7J C22 H22 SING N N 57 D7J C22 H23 SING N N 58 D7J C23 H24 SING N N 59 D7J C23 H25 SING N N 60 D7J C23 H26 SING N N 61 D7J C24 H27 SING N N 62 D7J C24 H28 SING N N 63 D7J C24 H29 SING N N 64 D7J C28 H30 SING N N 65 D7J C28 H31 SING N N 66 D7J C30 H32 SING N N 67 D7J C31 H33 SING N N 68 D7J C32 H34 SING N N 69 D7J C34 H35 SING N N 70 D7J N04 H36 SING N N 71 D7J N17 H38 SING N N 72 D7J N27 H39 SING N N 73 # 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 D7J SMILES ACDLabs 12.01 "CC(C)NC(CSCC(Cc1ccccc1)NC(OC(C)(C)C)=O)C(=O)NCc2cccnc2" D7J InChI InChI 1.03 "InChI=1S/C26H38N4O3S/c1-19(2)29-23(24(31)28-16-21-12-9-13-27-15-21)18-34-17-22(14-20-10-7-6-8-11-20)30-25(32)33-26(3,4)5/h6-13,15,19,22-23,29H,14,16-18H2,1-5H3,(H,28,31)(H,30,32)/t22-,23-/m0/s1" D7J InChIKey InChI 1.03 YPADWMLSYMTMAN-GOTSBHOMSA-N D7J SMILES_CANONICAL CACTVS 3.385 "CC(C)N[C@@H](CSC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc2cccnc2" D7J SMILES CACTVS 3.385 "CC(C)N[CH](CSC[CH](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc2cccnc2" D7J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)N[C@@H](CSC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc2cccnc2" D7J SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)NC(CSCC(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc2cccnc2" # 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 D7J "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl [(2S)-1-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate" D7J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{R})-3-oxidanylidene-2-(propan-2-ylamino)-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-3-phenyl-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 D7J "Create component" 2017-10-23 RCSB D7J "Initial release" 2017-12-13 RCSB #