data_6Z3 # _chem_comp.id 6Z3 _chem_comp.name "(2~{S},4~{R})-1-[(2~{S})-2-[(1-cyanocyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H33 N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-27 _chem_comp.pdbx_modified_date 2016-11-04 _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 523.647 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6Z3 _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 5LLI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6Z3 CAP C1 C 0 1 N N N 10.376 57.587 97.699 -8.412 2.024 -0.836 CAP 6Z3 1 6Z3 CAQ C2 C 0 1 N N N 9.917 58.305 96.433 -8.896 1.521 0.525 CAQ 6Z3 2 6Z3 CBK C3 C 0 1 N N N 10.266 56.851 96.376 -7.403 1.751 0.281 CBK 6Z3 3 6Z3 CAJ C4 C 0 1 N N N 9.219 56.037 96.268 -6.779 2.915 0.932 CAJ 6Z3 4 6Z3 NAE N1 N 0 1 N N N 8.482 55.474 96.184 -6.298 3.813 1.435 NAE 6Z3 5 6Z3 CAZ C5 C 0 1 N N N 11.564 56.375 95.709 -6.524 0.534 0.144 CAZ 6Z3 6 6Z3 OAG O1 O 0 1 N N N 12.602 56.991 95.924 -7.008 -0.575 0.228 OAG 6Z3 7 6Z3 NAW N2 N 0 1 N N N 11.488 55.262 94.967 -5.202 0.679 -0.072 NAW 6Z3 8 6Z3 CBH C6 C 0 1 N N S 12.644 54.694 94.274 -4.348 -0.504 -0.205 CBH 6Z3 9 6Z3 CBJ C7 C 0 1 N N N 12.874 53.260 94.787 -4.381 -0.997 -1.653 CBJ 6Z3 10 6Z3 CAD C8 C 0 1 N N N 11.564 52.446 94.867 -3.974 0.143 -2.589 CAD 6Z3 11 6Z3 CAB C9 C 0 1 N N N 13.427 53.356 96.211 -3.406 -2.164 -1.817 CAB 6Z3 12 6Z3 CAC C10 C 0 1 N N N 13.900 52.498 93.913 -5.797 -1.462 -2.001 CAC 6Z3 13 6Z3 CBA C11 C 0 1 N N N 12.289 54.731 92.780 -2.933 -0.147 0.172 CBA 6Z3 14 6Z3 OAH O2 O 0 1 N N N 11.132 54.527 92.445 -2.520 0.977 -0.019 OAH 6Z3 15 6Z3 N N3 N 0 1 N N N 13.266 55.016 91.901 -2.127 -1.077 0.721 N 6Z3 16 6Z3 CD2 C12 C 0 1 N N N 14.684 55.317 92.197 -2.524 -2.448 1.091 CD2 6Z3 17 6Z3 CG C13 C 0 1 N N R 15.154 56.094 90.983 -1.515 -2.871 2.188 CG 6Z3 18 6Z3 OD1 O3 O 0 1 N N N 14.785 57.477 91.079 -1.892 -2.343 3.461 OD1 6Z3 19 6Z3 CB C14 C 0 1 N N N 14.403 55.469 89.842 -0.206 -2.211 1.678 CB 6Z3 20 6Z3 CA C15 C 0 1 N N S 13.045 55.111 90.415 -0.704 -0.895 1.044 CA 6Z3 21 6Z3 C C16 C 0 1 N N N 12.633 53.898 89.824 0.080 -0.601 -0.209 C 6Z3 22 6Z3 O O4 O 0 1 N N N 13.111 52.826 90.201 -0.489 -0.536 -1.279 O 6Z3 23 6Z3 NAV N4 N 0 1 N N N 11.758 54.029 88.796 1.412 -0.411 -0.142 NAV 6Z3 24 6Z3 CAR C17 C 0 1 N N N 11.275 52.890 87.971 2.174 -0.125 -1.360 CAR 6Z3 25 6Z3 CBC C18 C 0 1 Y N N 12.074 52.668 86.796 3.631 0.044 -1.013 CBC 6Z3 26 6Z3 CAK C19 C 0 1 Y N N 12.908 53.648 86.243 4.473 -1.053 -1.020 CAK 6Z3 27 6Z3 CAM C20 C 0 1 Y N N 13.678 53.393 85.092 5.807 -0.905 -0.704 CAM 6Z3 28 6Z3 CAL C21 C 0 1 Y N N 12.040 51.432 86.141 4.121 1.298 -0.695 CAL 6Z3 29 6Z3 CAN C22 C 0 1 Y N N 12.814 51.183 85.002 5.454 1.461 -0.378 CAN 6Z3 30 6Z3 CBD C23 C 0 1 Y N N 13.638 52.170 84.447 6.308 0.357 -0.377 CBD 6Z3 31 6Z3 CBE C24 C 0 1 Y N N 14.380 51.962 83.348 7.737 0.523 -0.037 CBE 6Z3 32 6Z3 SAX S1 S 0 1 Y N N 15.987 52.405 83.114 9.101 -0.142 -0.932 SAX 6Z3 33 6Z3 CAO C25 C 0 1 Y N N 16.097 51.798 81.587 10.189 0.564 0.182 CAO 6Z3 34 6Z3 NAU N5 N 0 1 Y N N 14.916 51.278 81.244 9.542 1.210 1.094 NAU 6Z3 35 6Z3 CBB C26 C 0 1 Y N N 13.988 51.376 82.206 8.230 1.218 1.011 CBB 6Z3 36 6Z3 CAA C27 C 0 1 N N N 12.605 50.826 81.958 7.352 1.931 2.006 CAA 6Z3 37 6Z3 H1 H1 H 0 1 N N N 9.660 57.380 98.508 -8.440 1.323 -1.671 H1 6Z3 38 6Z3 H2 H2 H 0 1 N N N 11.364 57.804 98.131 -8.613 3.065 -1.090 H2 6Z3 39 6Z3 H3 H3 H 0 1 N N N 10.573 59.046 95.954 -9.417 2.231 1.168 H3 6Z3 40 6Z3 H4 H4 H 0 1 N N N 8.869 58.623 96.331 -9.244 0.490 0.586 H4 6Z3 41 6Z3 H5 H5 H 0 1 N N N 10.605 54.801 94.884 -4.815 1.566 -0.139 H5 6Z3 42 6Z3 H6 H6 H 0 1 N N N 13.544 55.300 94.456 -4.712 -1.291 0.455 H6 6Z3 43 6Z3 H7 H7 H 0 1 N N N 10.834 52.986 95.488 -2.966 0.474 -2.341 H7 6Z3 44 6Z3 H8 H8 H 0 1 N N N 11.155 52.309 93.855 -3.998 -0.208 -3.621 H8 6Z3 45 6Z3 H9 H9 H 0 1 N N N 11.770 51.463 95.315 -4.669 0.975 -2.472 H9 6Z3 46 6Z3 H10 H10 H 0 1 N N N 12.710 53.895 96.848 -3.734 -3.001 -1.200 H10 6Z3 47 6Z3 H11 H11 H 0 1 N N N 13.584 52.344 96.612 -3.380 -2.472 -2.862 H11 6Z3 48 6Z3 H12 H12 H 0 1 N N N 14.384 53.898 96.197 -2.409 -1.852 -1.505 H12 6Z3 49 6Z3 H13 H13 H 0 1 N N N 14.037 51.481 94.310 -6.492 -0.630 -1.884 H13 6Z3 50 6Z3 H14 H14 H 0 1 N N N 13.530 52.441 92.879 -5.821 -1.813 -3.033 H14 6Z3 51 6Z3 H15 H15 H 0 1 N N N 14.862 53.031 93.929 -6.087 -2.274 -1.334 H15 6Z3 52 6Z3 H16 H16 H 0 1 N N N 15.264 54.390 92.317 -3.539 -2.455 1.487 H16 6Z3 53 6Z3 H17 H17 H 0 1 N N N 14.773 55.925 93.109 -2.449 -3.111 0.229 H17 6Z3 54 6Z3 H18 H18 H 0 1 N N N 16.239 55.972 90.846 -1.416 -3.955 2.231 H18 6Z3 55 6Z3 H19 H19 H 0 1 N N N 15.255 57.881 91.799 -2.752 -2.652 3.776 H19 6Z3 56 6Z3 H20 H20 H 0 1 N N N 14.922 54.567 89.485 0.475 -2.007 2.504 H20 6Z3 57 6Z3 H21 H21 H 0 1 N N N 14.296 56.183 89.012 0.271 -2.843 0.929 H21 6Z3 58 6Z3 H22 H22 H 0 1 N N N 12.330 55.919 90.198 -0.592 -0.076 1.754 H22 6Z3 59 6Z3 H23 H23 H 0 1 N N N 11.418 54.944 88.580 1.867 -0.463 0.714 H23 6Z3 60 6Z3 H24 H24 H 0 1 N N N 10.241 53.098 87.658 2.062 -0.952 -2.061 H24 6Z3 61 6Z3 H25 H25 H 0 1 N N N 11.295 51.978 88.586 1.800 0.791 -1.816 H25 6Z3 62 6Z3 H26 H26 H 0 1 N N N 12.962 54.621 86.710 4.084 -2.029 -1.273 H26 6Z3 63 6Z3 H27 H27 H 0 1 N N N 14.316 54.172 84.703 6.464 -1.762 -0.709 H27 6Z3 64 6Z3 H28 H28 H 0 1 N N N 11.400 50.651 86.524 3.460 2.152 -0.696 H28 6Z3 65 6Z3 H29 H29 H 0 1 N N N 12.775 50.207 84.540 5.836 2.440 -0.130 H29 6Z3 66 6Z3 H30 H30 H 0 1 N N N 16.980 51.817 80.965 11.265 0.482 0.130 H30 6Z3 67 6Z3 H31 H31 H 0 1 N N N 12.558 50.393 80.948 7.104 2.923 1.627 H31 6Z3 68 6Z3 H32 H32 H 0 1 N N N 12.381 50.047 82.702 6.435 1.360 2.156 H32 6Z3 69 6Z3 H33 H33 H 0 1 N N N 11.867 51.637 82.044 7.880 2.027 2.954 H33 6Z3 70 # 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 6Z3 NAU CAO DOUB Y N 1 6Z3 NAU CBB SING Y N 2 6Z3 CAO SAX SING Y N 3 6Z3 CAA CBB SING N N 4 6Z3 CBB CBE DOUB Y N 5 6Z3 SAX CBE SING Y N 6 6Z3 CBE CBD SING N N 7 6Z3 CBD CAN DOUB Y N 8 6Z3 CBD CAM SING Y N 9 6Z3 CAN CAL SING Y N 10 6Z3 CAM CAK DOUB Y N 11 6Z3 CAL CBC DOUB Y N 12 6Z3 CAK CBC SING Y N 13 6Z3 CBC CAR SING N N 14 6Z3 CAR NAV SING N N 15 6Z3 NAV C SING N N 16 6Z3 C O DOUB N N 17 6Z3 C CA SING N N 18 6Z3 CB CA SING N N 19 6Z3 CB CG SING N N 20 6Z3 CA N SING N N 21 6Z3 CG OD1 SING N N 22 6Z3 CG CD2 SING N N 23 6Z3 N CD2 SING N N 24 6Z3 N CBA SING N N 25 6Z3 OAH CBA DOUB N N 26 6Z3 CBA CBH SING N N 27 6Z3 CAC CBJ SING N N 28 6Z3 CBH CBJ SING N N 29 6Z3 CBH NAW SING N N 30 6Z3 CBJ CAD SING N N 31 6Z3 CBJ CAB SING N N 32 6Z3 NAW CAZ SING N N 33 6Z3 CAZ OAG DOUB N N 34 6Z3 CAZ CBK SING N N 35 6Z3 NAE CAJ TRIP N N 36 6Z3 CAJ CBK SING N N 37 6Z3 CBK CAQ SING N N 38 6Z3 CBK CAP SING N N 39 6Z3 CAQ CAP SING N N 40 6Z3 CAP H1 SING N N 41 6Z3 CAP H2 SING N N 42 6Z3 CAQ H3 SING N N 43 6Z3 CAQ H4 SING N N 44 6Z3 NAW H5 SING N N 45 6Z3 CBH H6 SING N N 46 6Z3 CAD H7 SING N N 47 6Z3 CAD H8 SING N N 48 6Z3 CAD H9 SING N N 49 6Z3 CAB H10 SING N N 50 6Z3 CAB H11 SING N N 51 6Z3 CAB H12 SING N N 52 6Z3 CAC H13 SING N N 53 6Z3 CAC H14 SING N N 54 6Z3 CAC H15 SING N N 55 6Z3 CD2 H16 SING N N 56 6Z3 CD2 H17 SING N N 57 6Z3 CG H18 SING N N 58 6Z3 OD1 H19 SING N N 59 6Z3 CB H20 SING N N 60 6Z3 CB H21 SING N N 61 6Z3 CA H22 SING N N 62 6Z3 NAV H23 SING N N 63 6Z3 CAR H24 SING N N 64 6Z3 CAR H25 SING N N 65 6Z3 CAK H26 SING N N 66 6Z3 CAM H27 SING N N 67 6Z3 CAL H28 SING N N 68 6Z3 CAN H29 SING N N 69 6Z3 CAO H30 SING N N 70 6Z3 CAA H31 SING N N 71 6Z3 CAA H32 SING N N 72 6Z3 CAA H33 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 6Z3 InChI InChI 1.03 "InChI=1S/C27H33N5O4S/c1-16-21(37-15-30-16)18-7-5-17(6-8-18)12-29-23(34)20-11-19(33)13-32(20)24(35)22(26(2,3)4)31-25(36)27(14-28)9-10-27/h5-8,15,19-20,22,33H,9-13H2,1-4H3,(H,29,34)(H,31,36)/t19-,20+,22-/m1/s1" 6Z3 InChIKey InChI 1.03 NDVQUNZCNAMROD-RZUBCFFCSA-N 6Z3 SMILES_CANONICAL CACTVS 3.385 "Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4(CC4)C#N)C(C)(C)C)cc2" 6Z3 SMILES CACTVS 3.385 "Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)C4(CC4)C#N)C(C)(C)C)cc2" 6Z3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4(CC4)C#N)O" 6Z3 SMILES "OpenEye OEToolkits" 2.0.5 "Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C4(CC4)C#N)O" # 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 6Z3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(2~{S},4~{R})-1-[(2~{S})-2-[(1-cyanocyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-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 6Z3 "Create component" 2016-07-27 EBI 6Z3 "Initial release" 2016-11-09 RCSB #