data_9BT # _chem_comp.id 9BT _chem_comp.name "(2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-(2-oxidanylethanoylamino)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 "C24 H32 N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-05 _chem_comp.pdbx_modified_date 2017-09-15 _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 488.600 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9BT _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 5NVV _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 9BT CAA C1 C 0 1 N N N 12.480 50.004 81.118 -7.782 2.660 -0.354 CAA 9BT 1 9BT CBA C2 C 0 1 Y N N 13.871 50.593 81.401 -8.152 1.203 -0.468 CBA 9BT 2 9BT NAS N1 N 0 1 Y N N 14.816 50.515 80.441 -9.364 0.796 -0.774 NAS 9BT 3 9BT CAN C3 C 0 1 Y N N 15.998 51.042 80.760 -9.561 -0.478 -0.842 CAN 9BT 4 9BT SAV S1 S 0 1 Y N N 15.891 51.646 82.289 -8.115 -1.323 -0.499 SAV 9BT 5 9BT CBC C4 C 0 1 Y N N 14.258 51.181 82.546 -7.265 0.204 -0.271 CBC 9BT 6 9BT CBB C5 C 0 1 Y N N 13.514 51.404 83.651 -5.837 0.363 0.077 CBB 9BT 7 9BT CAM C6 C 0 1 Y N N 12.636 50.440 84.171 -5.282 -0.383 1.118 CAM 9BT 8 9BT CAK C7 C 0 1 Y N N 11.866 50.702 85.305 -3.948 -0.230 1.437 CAK 9BT 9 9BT CAL C8 C 0 1 Y N N 13.585 52.623 84.318 -5.036 1.254 -0.639 CAL 9BT 10 9BT CAJ C9 C 0 1 Y N N 12.808 52.888 85.463 -3.704 1.397 -0.310 CAJ 9BT 11 9BT CAZ C10 C 0 1 Y N N 11.930 51.924 85.973 -3.161 0.660 0.728 CAZ 9BT 12 9BT CAP C11 C 0 1 N N N 11.112 52.100 87.099 -1.706 0.821 1.082 CAP 9BT 13 9BT NAT N2 N 0 1 N N N 11.594 53.242 87.913 -0.905 -0.128 0.305 NAT 9BT 14 9BT C C12 C 0 1 N N N 12.408 53.113 88.972 0.433 -0.165 0.457 C 9BT 15 9BT O O1 O 0 1 N N N 12.836 52.024 89.340 0.975 0.589 1.238 O 9BT 16 9BT CA C13 C 0 1 N N S 12.829 54.321 89.575 1.256 -1.142 -0.343 CA 9BT 17 9BT CB C14 C 0 1 N N N 14.162 54.748 88.915 0.850 -2.587 0.015 CB 9BT 18 9BT CG C15 C 0 1 N N R 14.997 55.377 90.015 2.206 -3.341 0.009 CG 9BT 19 9BT OD1 O2 O 0 1 N N N 14.682 56.769 90.119 2.577 -3.717 -1.319 OD1 9BT 20 9BT CD2 C16 C 0 1 N N N 14.578 54.599 91.271 3.165 -2.260 0.568 CD2 9BT 21 9BT N N3 N 0 1 N N N 13.143 54.208 91.043 2.679 -0.992 -0.004 N 9BT 22 9BT CAY C17 C 0 1 N N N 12.179 53.841 91.918 3.417 0.121 -0.186 CAY 9BT 23 9BT OAG O3 O 0 1 N N N 11.027 53.601 91.568 2.892 1.137 -0.591 OAG 9BT 24 9BT CBF C18 C 0 1 N N S 12.545 53.769 93.423 4.894 0.104 0.112 CBF 9BT 25 9BT CBH C19 C 0 1 N N N 12.709 52.317 93.940 5.134 0.627 1.529 CBH 9BT 26 9BT CAC C20 C 0 1 N N N 11.385 51.492 93.896 4.719 2.098 1.607 CAC 9BT 27 9BT CAD C21 C 0 1 N N N 13.196 52.388 95.410 4.306 -0.190 2.522 CAD 9BT 28 9BT CAB C22 C 0 1 N N N 13.770 51.552 93.111 6.619 0.498 1.876 CAB 9BT 29 9BT NAU N4 N 0 1 N N N 11.416 54.408 94.095 5.597 0.957 -0.850 NAU 9BT 30 9BT CAW C23 C 0 1 N N N 11.422 55.597 94.692 6.896 0.732 -1.126 CAW 9BT 31 9BT OAE O4 O 0 1 N N N 12.414 56.306 94.869 7.484 -0.176 -0.578 OAE 9BT 32 9BT CAO C24 C 0 1 N N N 10.050 55.947 95.265 7.619 1.610 -2.115 CAO 9BT 33 9BT OAH O5 O 0 1 N N N 10.246 57.185 95.942 8.975 1.175 -2.236 OAH 9BT 34 9BT H1 H1 H 0 1 N N N 12.461 49.577 80.104 -7.364 3.004 -1.301 H1 9BT 35 9BT H2 H2 H 0 1 N N N 12.260 49.215 81.852 -8.672 3.243 -0.117 H2 9BT 36 9BT H3 H3 H 0 1 N N N 11.723 50.798 81.195 -7.043 2.786 0.436 H3 9BT 37 9BT H4 H4 H 0 1 N N N 16.873 51.068 80.127 -10.505 -0.944 -1.082 H4 9BT 38 9BT H5 H5 H 0 1 N N N 12.555 49.479 83.685 -5.895 -1.077 1.673 H5 9BT 39 9BT H6 H6 H 0 1 N N N 11.201 49.936 85.676 -3.518 -0.806 2.243 H6 9BT 40 9BT H7 H7 H 0 1 N N N 14.254 53.386 83.948 -5.458 1.831 -1.449 H7 9BT 41 9BT H8 H8 H 0 1 N N N 12.891 53.847 85.953 -3.083 2.087 -0.863 H8 9BT 42 9BT H9 H9 H 0 1 N N N 10.081 52.298 86.771 -1.387 1.838 0.853 H9 9BT 43 9BT H10 H10 H 0 1 N N N 11.133 51.185 87.709 -1.567 0.628 2.146 H10 9BT 44 9BT H11 H11 H 0 1 N N N 11.295 54.162 87.658 -1.339 -0.731 -0.320 H11 9BT 45 9BT H12 H12 H 0 1 N N N 12.084 55.115 89.420 1.108 -0.966 -1.408 H12 9BT 46 9BT H13 H13 H 0 1 N N N 14.679 53.871 88.498 0.392 -2.625 1.004 H13 9BT 47 9BT H14 H14 H 0 1 N N N 13.974 55.478 88.114 0.177 -2.996 -0.738 H14 9BT 48 9BT H15 H15 H 0 1 N N N 16.067 55.220 89.816 2.172 -4.211 0.664 H15 9BT 49 9BT H16 H16 H 0 1 N N N 15.205 57.162 90.808 3.418 -4.191 -1.373 H16 9BT 50 9BT H17 H17 H 0 1 N N N 15.205 53.704 91.395 3.111 -2.231 1.657 H17 9BT 51 9BT H18 H18 H 0 1 N N N 14.666 55.235 92.164 4.188 -2.457 0.245 H18 9BT 52 9BT H19 H19 H 0 1 N N N 13.474 54.330 93.602 5.268 -0.917 0.033 H19 9BT 53 9BT H20 H20 H 0 1 N N N 10.609 52.011 94.478 3.661 2.190 1.360 H20 9BT 54 9BT H21 H21 H 0 1 N N N 11.052 51.388 92.853 4.890 2.471 2.617 H21 9BT 55 9BT H22 H22 H 0 1 N N N 11.560 50.495 94.326 5.309 2.680 0.900 H22 9BT 56 9BT H23 H23 H 0 1 N N N 12.455 52.929 96.017 4.654 -1.223 2.523 H23 9BT 57 9BT H24 H24 H 0 1 N N N 13.320 51.369 95.805 4.416 0.231 3.522 H24 9BT 58 9BT H25 H25 H 0 1 N N N 14.160 52.917 95.452 3.256 -0.161 2.230 H25 9BT 59 9BT H26 H26 H 0 1 N N N 13.868 50.526 93.497 7.209 1.080 1.168 H26 9BT 60 9BT H27 H27 H 0 1 N N N 13.458 51.519 92.057 6.790 0.871 2.886 H27 9BT 61 9BT H28 H28 H 0 1 N N N 14.739 52.067 93.190 6.915 -0.550 1.821 H28 9BT 62 9BT H29 H29 H 0 1 N N N 10.554 53.902 94.107 5.126 1.684 -1.287 H29 9BT 63 9BT H30 H30 H 0 1 N N N 9.310 56.059 94.459 7.128 1.544 -3.086 H30 9BT 64 9BT H31 H31 H 0 1 N N N 9.713 55.170 95.967 7.599 2.642 -1.767 H31 9BT 65 9BT H32 H32 H 0 1 N N N 11.155 57.449 95.864 9.501 1.696 -2.858 H32 9BT 66 # 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 9BT NAS CAN DOUB Y N 1 9BT NAS CBA SING Y N 2 9BT CAN SAV SING Y N 3 9BT CAA CBA SING N N 4 9BT CBA CBC DOUB Y N 5 9BT SAV CBC SING Y N 6 9BT CBC CBB SING N N 7 9BT CBB CAM DOUB Y N 8 9BT CBB CAL SING Y N 9 9BT CAM CAK SING Y N 10 9BT CAL CAJ DOUB Y N 11 9BT CAK CAZ DOUB Y N 12 9BT CAJ CAZ SING Y N 13 9BT CAZ CAP SING N N 14 9BT CAP NAT SING N N 15 9BT NAT C SING N N 16 9BT CB CA SING N N 17 9BT CB CG SING N N 18 9BT C O DOUB N N 19 9BT C CA SING N N 20 9BT CA N SING N N 21 9BT CG OD1 SING N N 22 9BT CG CD2 SING N N 23 9BT N CD2 SING N N 24 9BT N CAY SING N N 25 9BT OAG CAY DOUB N N 26 9BT CAY CBF SING N N 27 9BT CAB CBH SING N N 28 9BT CBF CBH SING N N 29 9BT CBF NAU SING N N 30 9BT CAC CBH SING N N 31 9BT CBH CAD SING N N 32 9BT NAU CAW SING N N 33 9BT CAW OAE DOUB N N 34 9BT CAW CAO SING N N 35 9BT CAO OAH SING N N 36 9BT CAA H1 SING N N 37 9BT CAA H2 SING N N 38 9BT CAA H3 SING N N 39 9BT CAN H4 SING N N 40 9BT CAM H5 SING N N 41 9BT CAK H6 SING N N 42 9BT CAL H7 SING N N 43 9BT CAJ H8 SING N N 44 9BT CAP H9 SING N N 45 9BT CAP H10 SING N N 46 9BT NAT H11 SING N N 47 9BT CA H12 SING N N 48 9BT CB H13 SING N N 49 9BT CB H14 SING N N 50 9BT CG H15 SING N N 51 9BT OD1 H16 SING N N 52 9BT CD2 H17 SING N N 53 9BT CD2 H18 SING N N 54 9BT CBF H19 SING N N 55 9BT CAC H20 SING N N 56 9BT CAC H21 SING N N 57 9BT CAC H22 SING N N 58 9BT CAD H23 SING N N 59 9BT CAD H24 SING N N 60 9BT CAD H25 SING N N 61 9BT CAB H26 SING N N 62 9BT CAB H27 SING N N 63 9BT CAB H28 SING N N 64 9BT NAU H29 SING N N 65 9BT CAO H30 SING N N 66 9BT CAO H31 SING N N 67 9BT OAH H32 SING N N 68 # 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 9BT InChI InChI 1.03 "InChI=1S/C24H32N4O5S/c1-14-20(34-13-26-14)16-7-5-15(6-8-16)10-25-22(32)18-9-17(30)11-28(18)23(33)21(24(2,3)4)27-19(31)12-29/h5-8,13,17-18,21,29-30H,9-12H2,1-4H3,(H,25,32)(H,27,31)/t17-,18+,21-/m1/s1" 9BT InChIKey InChI 1.03 OFCMFZVSIVJIET-LVCYWYKZSA-N 9BT SMILES_CANONICAL CACTVS 3.385 "Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CO)C(C)(C)C)cc2" 9BT SMILES CACTVS 3.385 "Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)CO)C(C)(C)C)cc2" 9BT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CO)O" 9BT SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CO)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 9BT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-(2-oxidanylethanoylamino)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 9BT "Create component" 2017-05-05 RCSB 9BT "Initial release" 2017-09-20 RCSB #