data_D7Y # _chem_comp.id D7Y _chem_comp.name "tert-butyl (2-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H32 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 396.547 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D7Y _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 6BCZ _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 D7Y C15 C1 C 0 1 N N N -19.066 -35.583 -13.262 -8.362 0.233 -0.174 C15 D7Y 1 D7Y C17 C2 C 0 1 N N N -16.832 -36.519 -13.947 -7.859 -1.603 1.443 C17 D7Y 2 D7Y C21 C3 C 0 1 N N N -18.563 -29.286 -7.475 5.211 -0.494 -1.022 C21 D7Y 3 D7Y C22 C4 C 0 1 Y N N -18.967 -28.689 -8.830 5.794 -1.682 -0.301 C22 D7Y 4 D7Y C24 C5 C 0 1 Y N N -18.398 -28.182 -11.133 5.991 -4.033 0.030 C24 D7Y 5 D7Y C02 C6 C 0 1 N N N -16.479 -34.659 -6.923 2.546 3.675 0.590 C02 D7Y 6 D7Y C03 C7 C 0 1 N N N -16.314 -36.124 -7.333 2.845 5.041 -0.032 C03 D7Y 7 D7Y C06 C8 C 0 1 N N N -18.605 -33.810 -8.571 0.836 0.620 -0.665 C06 D7Y 8 D7Y C08 C9 C 0 1 N N N -19.777 -32.555 -11.115 -1.931 0.006 -0.502 C08 D7Y 9 D7Y C09 C10 C 0 1 N N N -18.517 -31.692 -11.457 -3.274 0.247 0.189 C09 D7Y 10 D7Y O12 O1 O 0 1 N N N -16.890 -33.335 -13.683 -5.866 0.192 0.932 O12 D7Y 11 D7Y C14 C11 C 0 1 N N N -17.684 -36.026 -12.759 -7.865 -1.207 -0.034 C14 D7Y 12 D7Y C16 C12 C 0 1 N N N -17.920 -37.252 -11.841 -8.792 -2.144 -0.810 C16 D7Y 13 D7Y C18 C13 C 0 1 N N N -17.601 -31.727 -7.355 3.285 0.984 -0.818 C18 D7Y 14 D7Y O19 O2 O 0 1 N N N -17.318 -31.805 -6.161 3.673 1.578 -1.801 O19 D7Y 15 D7Y C23 C14 C 0 1 Y N N -18.051 -28.655 -9.877 5.429 -2.970 -0.661 C23 D7Y 16 D7Y C25 C15 C 0 1 Y N N -19.708 -27.761 -11.333 6.891 -3.775 1.046 C25 D7Y 17 D7Y C27 C16 C 0 1 Y N N -20.264 -28.261 -9.136 6.705 -1.502 0.723 C27 D7Y 18 D7Y C01 C17 C 0 1 N N N -15.495 -34.248 -5.845 1.711 3.865 1.859 C01 D7Y 19 D7Y N04 N1 N 0 1 N N N -16.231 -33.807 -8.048 1.798 2.853 -0.370 N04 D7Y 20 D7Y C05 C18 C 0 1 N N R -17.339 -32.948 -8.385 2.021 1.422 -0.123 C05 D7Y 21 D7Y S07 S1 S 0 1 N N N -19.988 -32.838 -9.271 -0.658 1.038 0.274 S07 D7Y 22 D7Y N10 N2 N 0 1 N N N -17.274 -32.516 -11.566 -4.303 -0.587 -0.438 N10 D7Y 23 D7Y C11 C19 C 0 1 N N N -17.145 -33.581 -12.507 -5.573 -0.541 0.009 C11 D7Y 24 D7Y O13 O3 O 0 1 N N N -17.081 -34.902 -12.007 -6.518 -1.308 -0.568 O13 D7Y 25 D7Y N20 N3 N 0 1 N N N -18.172 -30.604 -7.941 3.983 -0.068 -0.346 N20 D7Y 26 D7Y N26 N4 N 0 1 Y N N -20.620 -27.792 -10.349 7.220 -2.537 1.357 N26 D7Y 27 D7Y H1 H1 H 0 1 N N N -19.671 -35.232 -12.413 -7.701 0.901 0.378 H1 D7Y 28 D7Y H2 H2 H 0 1 N N N -18.947 -34.766 -13.989 -8.366 0.516 -1.227 H2 D7Y 29 D7Y H3 H3 H 0 1 N N N -19.570 -36.433 -13.745 -9.373 0.309 0.226 H3 D7Y 30 D7Y H4 H4 H 0 1 N N N -15.843 -36.835 -13.583 -8.870 -1.527 1.844 H4 D7Y 31 D7Y H5 H5 H 0 1 N N N -17.334 -37.370 -14.430 -7.505 -2.629 1.543 H5 D7Y 32 D7Y H6 H6 H 0 1 N N N -16.711 -35.703 -14.675 -7.198 -0.935 1.996 H6 D7Y 33 D7Y H7 H7 H 0 1 N N N -17.726 -28.742 -7.014 5.931 0.324 -1.016 H7 D7Y 34 D7Y H8 H8 H 0 1 N N N -19.406 -29.327 -6.770 4.983 -0.770 -2.051 H8 D7Y 35 D7Y H9 H9 H 0 1 N N N -17.673 -28.142 -11.932 5.729 -5.050 -0.224 H9 D7Y 36 D7Y H10 H10 H 0 1 N N N -17.503 -34.507 -6.551 3.482 3.178 0.843 H10 D7Y 37 D7Y H11 H11 H 0 1 N N N -16.506 -36.772 -6.465 3.400 5.651 0.680 H11 D7Y 38 D7Y H12 H12 H 0 1 N N N -17.029 -36.363 -8.134 3.439 4.906 -0.936 H12 D7Y 39 D7Y H13 H13 H 0 1 N N N -15.289 -36.290 -7.695 1.908 5.538 -0.285 H13 D7Y 40 D7Y H14 H14 H 0 1 N N N -18.910 -34.211 -7.593 0.684 0.863 -1.717 H14 D7Y 41 D7Y H15 H15 H 0 1 N N N -18.373 -34.642 -9.252 1.042 -0.446 -0.564 H15 D7Y 42 D7Y H16 H16 H 0 1 N N N -20.670 -32.038 -11.496 -1.656 -1.044 -0.405 H16 D7Y 43 D7Y H17 H17 H 0 1 N N N -19.679 -33.532 -11.611 -2.014 0.264 -1.558 H17 D7Y 44 D7Y H18 H18 H 0 1 N N N -18.376 -30.943 -10.664 -3.192 -0.011 1.245 H18 D7Y 45 D7Y H19 H19 H 0 1 N N N -18.688 -31.182 -12.417 -3.550 1.297 0.092 H19 D7Y 46 D7Y H20 H20 H 0 1 N N N -18.526 -36.950 -10.974 -8.796 -1.862 -1.863 H20 D7Y 47 D7Y H21 H21 H 0 1 N N N -18.449 -38.035 -12.404 -8.438 -3.170 -0.710 H21 D7Y 48 D7Y H22 H22 H 0 1 N N N -16.952 -37.641 -11.493 -9.803 -2.068 -0.410 H22 D7Y 49 D7Y H23 H23 H 0 1 N N N -17.044 -29.006 -9.707 4.723 -3.142 -1.460 H23 D7Y 50 D7Y H24 H24 H 0 1 N N N -20.000 -27.399 -12.308 7.333 -4.598 1.589 H24 D7Y 51 D7Y H25 H25 H 0 1 N N N -21.016 -28.309 -8.363 6.998 -0.502 1.006 H25 D7Y 52 D7Y H26 H26 H 0 1 N N N -15.644 -34.875 -4.954 0.809 4.429 1.619 H26 D7Y 53 D7Y H27 H27 H 0 1 N N N -14.468 -34.378 -6.217 1.434 2.891 2.260 H27 D7Y 54 D7Y H28 H28 H 0 1 N N N -15.659 -33.193 -5.582 2.295 4.411 2.600 H28 D7Y 55 D7Y H29 H29 H 0 1 N N N -16.026 -34.382 -8.840 2.037 3.098 -1.319 H29 D7Y 56 D7Y H31 H31 H 0 1 N N N -17.125 -32.483 -9.359 2.117 1.249 0.949 H31 D7Y 57 D7Y H32 H32 H 0 1 N N N -16.506 -32.314 -10.958 -4.069 -1.173 -1.176 H32 D7Y 58 D7Y H33 H33 H 0 1 N N N -18.358 -30.735 -8.915 3.672 -0.543 0.440 H33 D7Y 59 # 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 D7Y C17 C14 SING N N 1 D7Y O12 C11 DOUB N N 2 D7Y C15 C14 SING N N 3 D7Y C14 O13 SING N N 4 D7Y C14 C16 SING N N 5 D7Y C11 O13 SING N N 6 D7Y C11 N10 SING N N 7 D7Y N10 C09 SING N N 8 D7Y C09 C08 SING N N 9 D7Y C25 C24 DOUB Y N 10 D7Y C25 N26 SING Y N 11 D7Y C24 C23 SING Y N 12 D7Y C08 S07 SING N N 13 D7Y N26 C27 DOUB Y N 14 D7Y C23 C22 DOUB Y N 15 D7Y S07 C06 SING N N 16 D7Y C27 C22 SING Y N 17 D7Y C22 C21 SING N N 18 D7Y C06 C05 SING N N 19 D7Y C05 N04 SING N N 20 D7Y C05 C18 SING N N 21 D7Y N04 C02 SING N N 22 D7Y N20 C21 SING N N 23 D7Y N20 C18 SING N N 24 D7Y C18 O19 DOUB N N 25 D7Y C03 C02 SING N N 26 D7Y C02 C01 SING N N 27 D7Y C15 H1 SING N N 28 D7Y C15 H2 SING N N 29 D7Y C15 H3 SING N N 30 D7Y C17 H4 SING N N 31 D7Y C17 H5 SING N N 32 D7Y C17 H6 SING N N 33 D7Y C21 H7 SING N N 34 D7Y C21 H8 SING N N 35 D7Y C24 H9 SING N N 36 D7Y C02 H10 SING N N 37 D7Y C03 H11 SING N N 38 D7Y C03 H12 SING N N 39 D7Y C03 H13 SING N N 40 D7Y C06 H14 SING N N 41 D7Y C06 H15 SING N N 42 D7Y C08 H16 SING N N 43 D7Y C08 H17 SING N N 44 D7Y C09 H18 SING N N 45 D7Y C09 H19 SING N N 46 D7Y C16 H20 SING N N 47 D7Y C16 H21 SING N N 48 D7Y C16 H22 SING N N 49 D7Y C23 H23 SING N N 50 D7Y C25 H24 SING N N 51 D7Y C27 H25 SING N N 52 D7Y C01 H26 SING N N 53 D7Y C01 H27 SING N N 54 D7Y C01 H28 SING N N 55 D7Y N04 H29 SING N N 56 D7Y C05 H31 SING N N 57 D7Y N10 H32 SING N N 58 D7Y N20 H33 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 D7Y SMILES ACDLabs 12.01 "CC(C)(OC(=O)NCCSCC(C(=O)NCc1cccnc1)NC(C)C)C" D7Y InChI InChI 1.03 "InChI=1S/C19H32N4O3S/c1-14(2)23-16(17(24)22-12-15-7-6-8-20-11-15)13-27-10-9-21-18(25)26-19(3,4)5/h6-8,11,14,16,23H,9-10,12-13H2,1-5H3,(H,21,25)(H,22,24)/t16-/m0/s1" D7Y InChIKey InChI 1.03 QNDVTMOTJOSTAW-INIZCTEOSA-N D7Y SMILES_CANONICAL CACTVS 3.385 "CC(C)N[C@@H](CSCCNC(=O)OC(C)(C)C)C(=O)NCc1cccnc1" D7Y SMILES CACTVS 3.385 "CC(C)N[CH](CSCCNC(=O)OC(C)(C)C)C(=O)NCc1cccnc1" D7Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)N[C@@H](CSCCNC(=O)OC(C)(C)C)C(=O)NCc1cccnc1" D7Y SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)NC(CSCCNC(=O)OC(C)(C)C)C(=O)NCc1cccnc1" # 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 D7Y "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl (2-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate" D7Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{tert}-butyl ~{N}-[2-[(2~{R})-3-oxidanylidene-2-(propan-2-ylamino)-3-(pyridin-3-ylmethylamino)propyl]sulfanylethyl]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 D7Y "Create component" 2017-10-23 RCSB D7Y "Initial release" 2017-12-13 RCSB #