data_FZV # _chem_comp.id FZV _chem_comp.name "tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H37 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-02 _chem_comp.pdbx_modified_date 2019-03-29 _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 519.698 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FZV _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 6DAJ _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 FZV C01 C1 C 0 1 N N N -10.745 -37.027 -8.963 4.993 3.524 -1.158 C01 FZV 1 FZV C02 C2 C 0 1 N N N -12.050 -37.247 -9.745 5.326 3.174 0.294 C02 FZV 2 FZV C03 C3 C 0 1 N N N -12.084 -36.432 -11.052 6.682 2.467 0.350 C03 FZV 3 FZV C04 C4 C 0 1 N N N -12.137 -38.785 -10.125 5.385 4.456 1.127 C04 FZV 4 FZV C06 C5 C 0 1 N N N -13.808 -35.574 -8.845 4.121 1.116 0.204 C06 FZV 5 FZV C09 C6 C 0 1 N N S -15.966 -34.527 -7.790 2.988 -1.029 -0.030 C09 FZV 6 FZV C10 C7 C 0 1 N N N -15.333 -34.967 -6.378 1.561 -1.522 0.214 C10 FZV 7 FZV C12 C8 C 0 1 N N R -14.883 -31.839 -6.111 -1.224 -1.034 -0.045 C12 FZV 8 FZV C13 C9 C 0 1 N N N -14.201 -30.759 -5.237 -1.465 -2.390 -0.711 C13 FZV 9 FZV C14 C10 C 0 1 Y N N -12.701 -30.788 -5.422 -2.734 -2.997 -0.169 C14 FZV 10 FZV C15 C11 C 0 1 Y N N -12.124 -30.483 -6.682 -2.711 -3.697 1.023 C15 FZV 11 FZV C16 C12 C 0 1 Y N N -10.704 -30.520 -6.878 -3.875 -4.254 1.519 C16 FZV 12 FZV C17 C13 C 0 1 Y N N -9.851 -30.877 -5.793 -5.061 -4.112 0.824 C17 FZV 13 FZV C18 C14 C 0 1 Y N N -10.429 -31.193 -4.532 -5.084 -3.412 -0.368 C18 FZV 14 FZV C19 C15 C 0 1 Y N N -11.853 -31.152 -4.353 -3.921 -2.850 -0.862 C19 FZV 15 FZV C20 C16 C 0 1 N N N -16.362 -31.768 -6.000 -2.312 -0.074 -0.452 C20 FZV 16 FZV C23 C17 C 0 1 N N N -18.568 -30.737 -6.504 -4.536 0.881 -0.176 C23 FZV 17 FZV C24 C18 C 0 1 N N N -18.898 -29.246 -6.555 -5.746 0.703 0.744 C24 FZV 18 FZV C25 C19 C 0 1 Y N N -19.019 -28.833 -7.989 -6.834 1.663 0.336 C25 FZV 19 FZV C26 C20 C 0 1 Y N N -17.942 -28.945 -8.894 -7.786 1.288 -0.599 C26 FZV 20 FZV C27 C21 C 0 1 Y N N -18.163 -28.554 -10.243 -8.768 2.205 -0.944 C27 FZV 21 FZV C28 C22 C 0 1 Y N N -19.450 -28.091 -10.630 -8.765 3.451 -0.348 C28 FZV 22 FZV C30 C23 C 0 1 Y N N -20.263 -28.383 -8.447 -6.898 2.926 0.894 C30 FZV 23 FZV C31 C24 C 0 1 N N N -17.534 -34.817 -7.835 3.983 -2.054 0.519 C31 FZV 24 FZV C32 C25 C 0 1 Y N N -18.270 -34.003 -8.960 5.386 -1.629 0.170 C32 FZV 25 FZV C33 C26 C 0 1 Y N N -19.295 -33.084 -8.651 6.098 -0.819 1.035 C33 FZV 26 FZV C34 C27 C 0 1 Y N N -19.936 -32.336 -9.673 7.385 -0.429 0.716 C34 FZV 27 FZV C35 C28 C 0 1 Y N N -19.579 -32.502 -11.022 7.960 -0.848 -0.469 C35 FZV 28 FZV C36 C29 C 0 1 Y N N -18.566 -33.421 -11.351 7.248 -1.658 -1.334 C36 FZV 29 FZV C37 C30 C 0 1 Y N N -17.914 -34.164 -10.315 5.964 -2.054 -1.012 C37 FZV 30 FZV N08 N1 N 0 1 N N N -15.210 -35.208 -8.909 3.185 0.255 0.649 N08 FZV 31 FZV N22 N2 N 0 1 N N N -17.157 -30.786 -6.649 -3.479 -0.052 0.221 N22 FZV 32 FZV N29 N3 N 0 1 Y N N -20.455 -28.034 -9.712 -7.843 3.773 0.538 N29 FZV 33 FZV O05 O1 O 0 1 N N N -13.266 -36.914 -8.944 4.301 2.296 0.828 O05 FZV 34 FZV O07 O2 O 0 1 N N N -12.955 -34.638 -8.658 4.801 0.829 -0.761 O07 FZV 35 FZV O21 O3 O 0 1 N N N -17.007 -32.624 -5.300 -2.137 0.679 -1.387 O21 FZV 36 FZV S11 S1 S 0 1 N N N -14.309 -33.558 -5.569 0.386 -0.381 -0.567 S11 FZV 37 FZV H1 H1 H 0 1 N N N -10.764 -37.626 -8.041 4.027 4.027 -1.198 H1 FZV 38 FZV H2 H2 H 0 1 N N N -9.890 -37.335 -9.583 5.763 4.183 -1.559 H2 FZV 39 FZV H3 H3 H 0 1 N N N -10.647 -35.962 -8.706 4.952 2.610 -1.751 H3 FZV 40 FZV H4 H4 H 0 1 N N N -12.025 -35.359 -10.817 7.452 3.127 -0.051 H4 FZV 41 FZV H5 H5 H 0 1 N N N -11.230 -36.717 -11.684 6.920 2.218 1.384 H5 FZV 42 FZV H6 H6 H 0 1 N N N -13.022 -36.639 -11.589 6.641 1.554 -0.244 H6 FZV 43 FZV H7 H7 H 0 1 N N N -12.115 -39.392 -9.208 4.418 4.959 1.087 H7 FZV 44 FZV H8 H8 H 0 1 N N N -13.074 -38.976 -10.668 5.622 4.206 2.161 H8 FZV 45 FZV H9 H9 H 0 1 N N N -11.282 -39.054 -10.763 6.154 5.115 0.726 H9 FZV 46 FZV H10 H10 H 0 1 N N N -15.828 -33.440 -7.887 3.151 -0.902 -1.101 H10 FZV 47 FZV H11 H11 H 0 1 N N N -16.149 -35.248 -5.696 1.441 -2.516 -0.216 H11 FZV 48 FZV H12 H12 H 0 1 N N N -14.676 -35.834 -6.540 1.369 -1.564 1.286 H12 FZV 49 FZV H13 H13 H 0 1 N N N -14.566 -31.727 -7.158 -1.234 -1.154 1.039 H13 FZV 50 FZV H14 H14 H 0 1 N N N -14.581 -29.768 -5.526 -1.559 -2.254 -1.788 H14 FZV 51 FZV H15 H15 H 0 1 N N N -14.438 -30.948 -4.180 -0.626 -3.053 -0.499 H15 FZV 52 FZV H16 H16 H 0 1 N N N -12.766 -30.218 -7.509 -1.784 -3.808 1.566 H16 FZV 53 FZV H17 H17 H 0 1 N N N -10.283 -30.279 -7.843 -3.857 -4.802 2.450 H17 FZV 54 FZV H18 H18 H 0 1 N N N -8.780 -30.907 -5.927 -5.970 -4.548 1.212 H18 FZV 55 FZV H19 H19 H 0 1 N N N -9.792 -31.466 -3.703 -6.010 -3.301 -0.911 H19 FZV 56 FZV H20 H20 H 0 1 N N N -12.279 -31.402 -3.393 -3.940 -2.300 -1.791 H20 FZV 57 FZV H21 H21 H 0 1 N N N -19.064 -31.275 -7.326 -4.831 0.681 -1.206 H21 FZV 58 FZV H22 H22 H 0 1 N N N -18.877 -31.172 -5.542 -4.167 1.904 -0.096 H22 FZV 59 FZV H23 H23 H 0 1 N N N -18.095 -28.672 -6.070 -6.115 -0.320 0.664 H23 FZV 60 FZV H24 H24 H 0 1 N N N -19.848 -29.059 -6.034 -5.452 0.903 1.774 H24 FZV 61 FZV H25 H25 H 0 1 N N N -16.980 -29.316 -8.572 -7.763 0.307 -1.049 H25 FZV 62 FZV H26 H26 H 0 1 N N N -17.362 -28.608 -10.965 -9.525 1.947 -1.670 H26 FZV 63 FZV H27 H27 H 0 1 N N N -19.631 -27.785 -11.650 -9.526 4.171 -0.612 H27 FZV 64 FZV H28 H28 H 0 1 N N N -21.087 -28.318 -7.752 -6.163 3.223 1.627 H28 FZV 65 FZV H29 H29 H 0 1 N N N -17.970 -34.546 -6.862 3.880 -2.115 1.602 H29 FZV 66 FZV H30 H30 H 0 1 N N N -17.688 -35.890 -8.019 3.779 -3.030 0.079 H30 FZV 67 FZV H31 H31 H 0 1 N N N -19.596 -32.948 -7.623 5.648 -0.490 1.961 H31 FZV 68 FZV H32 H32 H 0 1 N N N -20.709 -31.629 -9.410 7.941 0.205 1.391 H32 FZV 69 FZV H33 H33 H 0 1 N N N -20.075 -31.933 -11.794 8.965 -0.543 -0.719 H33 FZV 70 FZV H34 H34 H 0 1 N N N -18.281 -33.566 -12.383 7.698 -1.986 -2.260 H34 FZV 71 FZV H35 H35 H 0 1 N N N -17.133 -34.863 -10.577 5.407 -2.686 -1.687 H35 FZV 72 FZV H36 H36 H 0 1 N N N -15.710 -35.420 -9.749 2.641 0.484 1.418 H36 FZV 73 FZV H37 H37 H 0 1 N N N -16.707 -30.106 -7.228 -3.619 -0.654 0.968 H37 FZV 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 FZV C36 C35 DOUB Y N 1 FZV C36 C37 SING Y N 2 FZV C03 C02 SING N N 3 FZV C35 C34 SING Y N 4 FZV C28 C27 DOUB Y N 5 FZV C28 N29 SING Y N 6 FZV C37 C32 DOUB Y N 7 FZV C27 C26 SING Y N 8 FZV C04 C02 SING N N 9 FZV C02 C01 SING N N 10 FZV C02 O05 SING N N 11 FZV N29 C30 DOUB Y N 12 FZV C34 C33 DOUB Y N 13 FZV C32 C33 SING Y N 14 FZV C32 C31 SING N N 15 FZV O05 C06 SING N N 16 FZV N08 C06 SING N N 17 FZV N08 C09 SING N N 18 FZV C26 C25 DOUB Y N 19 FZV C06 O07 DOUB N N 20 FZV C30 C25 SING Y N 21 FZV C25 C24 SING N N 22 FZV C31 C09 SING N N 23 FZV C09 C10 SING N N 24 FZV C16 C15 DOUB Y N 25 FZV C16 C17 SING Y N 26 FZV C15 C14 SING Y N 27 FZV N22 C23 SING N N 28 FZV N22 C20 SING N N 29 FZV C24 C23 SING N N 30 FZV C10 S11 SING N N 31 FZV C12 C20 SING N N 32 FZV C12 S11 SING N N 33 FZV C12 C13 SING N N 34 FZV C20 O21 DOUB N N 35 FZV C17 C18 DOUB Y N 36 FZV C14 C13 SING N N 37 FZV C14 C19 DOUB Y N 38 FZV C18 C19 SING Y N 39 FZV C01 H1 SING N N 40 FZV C01 H2 SING N N 41 FZV C01 H3 SING N N 42 FZV C03 H4 SING N N 43 FZV C03 H5 SING N N 44 FZV C03 H6 SING N N 45 FZV C04 H7 SING N N 46 FZV C04 H8 SING N N 47 FZV C04 H9 SING N N 48 FZV C09 H10 SING N N 49 FZV C10 H11 SING N N 50 FZV C10 H12 SING N N 51 FZV C12 H13 SING N N 52 FZV C13 H14 SING N N 53 FZV C13 H15 SING N N 54 FZV C15 H16 SING N N 55 FZV C16 H17 SING N N 56 FZV C17 H18 SING N N 57 FZV C18 H19 SING N N 58 FZV C19 H20 SING N N 59 FZV C23 H21 SING N N 60 FZV C23 H22 SING N N 61 FZV C24 H23 SING N N 62 FZV C24 H24 SING N N 63 FZV C26 H25 SING N N 64 FZV C27 H26 SING N N 65 FZV C28 H27 SING N N 66 FZV C30 H28 SING N N 67 FZV C31 H29 SING N N 68 FZV C31 H30 SING N N 69 FZV C33 H31 SING N N 70 FZV C34 H32 SING N N 71 FZV C35 H33 SING N N 72 FZV C36 H34 SING N N 73 FZV C37 H35 SING N N 74 FZV N08 H36 SING N N 75 FZV N22 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 FZV SMILES ACDLabs 12.01 "CC(OC(=O)NC(CSC(C(=O)NCCc1cccnc1)Cc2ccccc2)Cc3ccccc3)(C)C" FZV InChI InChI 1.03 "InChI=1S/C30H37N3O3S/c1-30(2,3)36-29(35)33-26(19-23-11-6-4-7-12-23)22-37-27(20-24-13-8-5-9-14-24)28(34)32-18-16-25-15-10-17-31-21-25/h4-15,17,21,26-27H,16,18-20,22H2,1-3H3,(H,32,34)(H,33,35)/t26-,27+/m0/s1" FZV InChIKey InChI 1.03 WMAJRQYZQMKYGY-RRPNLBNLSA-N FZV SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3" FZV SMILES CACTVS 3.385 "CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3" FZV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CS[C@H](Cc2ccccc2)C(=O)NCCc3cccnc3" FZV SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCc3cccnc3" # # 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 FZV "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate" FZV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{R})-1-oxidanylidene-3-phenyl-1-(2-pyridin-3-ylethylamino)propan-2-yl]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 FZV "Create component" 2018-05-02 RCSB FZV "Initial release" 2019-04-03 RCSB ##