data_9BW # _chem_comp.id 9BW _chem_comp.name "(2~{S},4~{R})-1-[(2~{S})-2-(cyclopropylcarbonylamino)-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 "C26 H34 N4 O4 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 498.638 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9BW _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 5NVW _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 9BW CAN C1 C 0 1 N N N 9.912 56.505 96.824 -8.657 2.313 1.217 CAN 9BW 1 9BW CAO C2 C 0 1 N N N 9.445 57.318 95.631 -9.142 1.033 1.901 CAO 9BW 2 9BW CBE C3 C 0 1 N N N 9.795 55.860 95.454 -7.644 1.339 1.823 CBE 9BW 3 9BW CAX C4 C 0 1 N N N 11.133 55.519 94.783 -6.815 0.516 0.872 CAX 9BW 4 9BW OAF O1 O 0 1 N N N 12.108 56.253 94.932 -7.339 -0.350 0.204 OAF 9BW 5 9BW NAU N1 N 0 1 N N N 11.132 54.350 94.145 -5.491 0.742 0.762 NAU 9BW 6 9BW CBG C5 C 0 1 N N S 12.287 53.762 93.457 -4.685 -0.058 -0.163 CBG 9BW 7 9BW CBI C6 C 0 1 N N N 12.529 52.307 93.968 -4.756 0.555 -1.563 CBI 9BW 8 9BW CAD C7 C 0 1 N N N 12.957 52.341 95.442 -4.319 2.020 -1.502 CAD 9BW 9 9BW CAB C8 C 0 1 N N N 13.641 51.621 93.159 -3.829 -0.215 -2.505 CAB 9BW 10 9BW CAC C9 C 0 1 N N N 11.260 51.410 93.901 -6.193 0.473 -2.083 CAC 9BW 11 9BW CAY C10 C 0 1 N N N 11.938 53.838 91.945 -3.253 -0.076 0.305 CAY 9BW 12 9BW OAG O2 O 0 1 N N N 10.784 53.651 91.603 -2.799 0.875 0.906 OAG 9BW 13 9BW N N2 N 0 1 N N N 12.906 54.149 91.050 -2.475 -1.148 0.056 N 9BW 14 9BW CD2 C11 C 0 1 N N N 14.363 54.463 91.239 -2.920 -2.402 -0.580 CD2 9BW 15 9BW CG C12 C 0 1 N N R 14.735 55.295 90.007 -1.913 -3.473 -0.090 CG 9BW 16 9BW OD1 O3 O 0 1 N N N 14.390 56.680 90.187 -2.253 -3.934 1.219 OD1 9BW 17 9BW CB C13 C 0 1 N N N 13.887 54.706 88.917 -0.587 -2.668 -0.069 CB 9BW 18 9BW CA C14 C 0 1 N N S 12.576 54.266 89.588 -1.043 -1.259 0.366 CA 9BW 19 9BW C C15 C 0 1 N N N 12.146 53.072 88.970 -0.265 -0.212 -0.390 C 9BW 20 9BW O O4 O 0 1 N N N 12.585 51.986 89.321 -0.845 0.567 -1.115 O 9BW 21 9BW NAT N3 N 0 1 N N N 11.303 53.222 87.929 1.075 -0.143 -0.259 NAT 9BW 22 9BW CAP C16 C 0 1 N N N 10.811 52.099 87.109 1.831 0.874 -0.994 CAP 9BW 23 9BW CAZ C17 C 0 1 Y N N 11.629 51.873 85.964 3.297 0.738 -0.675 CAZ 9BW 24 9BW CAI C18 C 0 1 Y N N 12.470 52.854 85.432 4.097 -0.085 -1.449 CAI 9BW 25 9BW CAK C19 C 0 1 Y N N 13.262 52.602 84.306 5.440 -0.214 -1.163 CAK 9BW 26 9BW CAJ C20 C 0 1 Y N N 11.609 50.636 85.326 3.840 1.440 0.386 CAJ 9BW 27 9BW CAL C21 C 0 1 Y N N 12.400 50.393 84.195 5.182 1.320 0.683 CAL 9BW 28 9BW CBB C22 C 0 1 Y N N 13.239 51.378 83.661 5.992 0.488 -0.090 CBB 9BW 29 9BW CBC C23 C 0 1 Y N N 14.002 51.165 82.562 7.432 0.354 0.222 CBC 9BW 30 9BW SAV S1 S 0 1 Y N N 15.638 51.578 82.355 8.758 0.439 -0.936 SAV 9BW 31 9BW CAM C24 C 0 1 Y N N 15.776 50.979 80.810 9.886 0.189 0.324 CAM 9BW 32 9BW NAS N4 N 0 1 Y N N 14.585 50.476 80.459 9.277 0.064 1.455 NAS 9BW 33 9BW CBA C25 C 0 1 Y N N 13.620 50.584 81.404 7.965 0.151 1.446 CBA 9BW 34 9BW CAA C26 C 0 1 N N N 12.208 50.031 81.118 7.128 0.024 2.692 CAA 9BW 35 9BW H1 H1 H 0 1 N N N 9.202 56.238 97.621 -8.723 2.359 0.130 H1 9BW 36 9BW H2 H2 H 0 1 N N N 10.903 56.690 97.263 -8.822 3.256 1.738 H2 9BW 37 9BW H3 H3 H 0 1 N N N 10.098 58.095 95.206 -9.626 1.135 2.873 H3 9BW 38 9BW H4 H4 H 0 1 N N N 8.396 57.643 95.564 -9.528 0.237 1.265 H4 9BW 39 9BW H5 H5 H 0 1 N N N 8.965 55.155 95.298 -7.144 1.641 2.743 H5 9BW 40 9BW H6 H6 H 0 1 N N N 10.277 53.832 94.134 -5.072 1.435 1.296 H6 9BW 41 9BW H7 H7 H 0 1 N N N 13.189 54.362 93.648 -5.070 -1.077 -0.192 H7 9BW 42 9BW H8 H8 H 0 1 N N N 12.174 52.829 96.041 -3.295 2.078 -1.131 H8 9BW 43 9BW H9 H9 H 0 1 N N N 13.108 51.313 95.804 -4.370 2.456 -2.499 H9 9BW 44 9BW H10 H10 H 0 1 N N N 13.897 52.905 95.538 -4.980 2.568 -0.831 H10 9BW 45 9BW H11 H11 H 0 1 N N N 13.793 50.599 93.537 -4.180 -1.243 -2.601 H11 9BW 46 9BW H12 H12 H 0 1 N N N 13.351 51.580 92.099 -3.829 0.262 -3.485 H12 9BW 47 9BW H13 H13 H 0 1 N N N 14.575 52.193 93.262 -2.817 -0.214 -2.100 H13 9BW 48 9BW H14 H14 H 0 1 N N N 10.447 51.880 94.474 -6.854 1.022 -1.412 H14 9BW 49 9BW H15 H15 H 0 1 N N N 10.949 51.293 92.852 -6.244 0.910 -3.080 H15 9BW 50 9BW H16 H16 H 0 1 N N N 11.486 50.422 94.329 -6.505 -0.570 -2.126 H16 9BW 51 9BW H17 H17 H 0 1 N N N 14.959 53.539 91.279 -3.929 -2.655 -0.256 H17 9BW 52 9BW H18 H18 H 0 1 N N N 14.520 55.041 92.161 -2.882 -2.312 -1.665 H18 9BW 53 9BW H19 H19 H 0 1 N N N 15.803 55.172 89.775 -1.855 -4.305 -0.792 H19 9BW 54 9BW H20 H20 H 0 1 N N N 14.926 57.053 90.877 -3.120 -4.359 1.274 H20 9BW 55 9BW H21 H21 H 0 1 N N N 14.394 53.841 88.465 0.113 -3.087 0.654 H21 9BW 56 9BW H22 H22 H 0 1 N N N 13.685 55.459 88.141 -0.144 -2.639 -1.065 H22 9BW 57 9BW H23 H23 H 0 1 N N N 11.827 55.060 89.451 -0.890 -1.135 1.438 H23 9BW 58 9BW H24 H24 H 0 1 N N N 10.994 54.145 87.700 1.538 -0.767 0.322 H24 9BW 59 9BW H25 H25 H 0 1 N N N 9.788 52.325 86.775 1.677 0.738 -2.064 H25 9BW 60 9BW H26 H26 H 0 1 N N N 10.803 51.187 87.724 1.486 1.866 -0.700 H26 9BW 61 9BW H27 H27 H 0 1 N N N 12.510 53.827 85.899 3.668 -0.627 -2.279 H27 9BW 62 9BW H28 H28 H 0 1 N N N 13.907 53.383 83.931 6.063 -0.856 -1.768 H28 9BW 63 9BW H29 H29 H 0 1 N N N 10.974 49.851 85.709 3.211 2.083 0.984 H29 9BW 64 9BW H30 H30 H 0 1 N N N 12.361 49.422 83.724 5.604 1.868 1.512 H30 9BW 65 9BW H31 H31 H 0 1 N N N 16.666 50.993 80.199 10.957 0.143 0.192 H31 9BW 66 9BW H32 H32 H 0 1 N N N 12.182 49.593 80.109 6.913 1.017 3.088 H32 9BW 67 9BW H33 H33 H 0 1 N N N 11.960 49.257 81.860 6.192 -0.481 2.452 H33 9BW 68 9BW H34 H34 H 0 1 N N N 11.474 50.848 81.182 7.672 -0.555 3.438 H34 9BW 69 # 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 9BW NAS CAM DOUB Y N 1 9BW NAS CBA SING Y N 2 9BW CAM SAV SING Y N 3 9BW CAA CBA SING N N 4 9BW CBA CBC DOUB Y N 5 9BW SAV CBC SING Y N 6 9BW CBC CBB SING N N 7 9BW CBB CAL DOUB Y N 8 9BW CBB CAK SING Y N 9 9BW CAL CAJ SING Y N 10 9BW CAK CAI DOUB Y N 11 9BW CAJ CAZ DOUB Y N 12 9BW CAI CAZ SING Y N 13 9BW CAZ CAP SING N N 14 9BW CAP NAT SING N N 15 9BW NAT C SING N N 16 9BW CB CA SING N N 17 9BW CB CG SING N N 18 9BW C O DOUB N N 19 9BW C CA SING N N 20 9BW CA N SING N N 21 9BW CG OD1 SING N N 22 9BW CG CD2 SING N N 23 9BW N CD2 SING N N 24 9BW N CAY SING N N 25 9BW OAG CAY DOUB N N 26 9BW CAY CBG SING N N 27 9BW CAB CBI SING N N 28 9BW CBG CBI SING N N 29 9BW CBG NAU SING N N 30 9BW CAC CBI SING N N 31 9BW CBI CAD SING N N 32 9BW NAU CAX SING N N 33 9BW CAX OAF DOUB N N 34 9BW CAX CBE SING N N 35 9BW CBE CAO SING N N 36 9BW CBE CAN SING N N 37 9BW CAO CAN SING N N 38 9BW CAN H1 SING N N 39 9BW CAN H2 SING N N 40 9BW CAO H3 SING N N 41 9BW CAO H4 SING N N 42 9BW CBE H5 SING N N 43 9BW NAU H6 SING N N 44 9BW CBG H7 SING N N 45 9BW CAD H8 SING N N 46 9BW CAD H9 SING N N 47 9BW CAD H10 SING N N 48 9BW CAB H11 SING N N 49 9BW CAB H12 SING N N 50 9BW CAB H13 SING N N 51 9BW CAC H14 SING N N 52 9BW CAC H15 SING N N 53 9BW CAC H16 SING N N 54 9BW CD2 H17 SING N N 55 9BW CD2 H18 SING N N 56 9BW CG H19 SING N N 57 9BW OD1 H20 SING N N 58 9BW CB H21 SING N N 59 9BW CB H22 SING N N 60 9BW CA H23 SING N N 61 9BW NAT H24 SING N N 62 9BW CAP H25 SING N N 63 9BW CAP H26 SING N N 64 9BW CAI H27 SING N N 65 9BW CAK H28 SING N N 66 9BW CAJ H29 SING N N 67 9BW CAL H30 SING N N 68 9BW CAM H31 SING N N 69 9BW CAA H32 SING N N 70 9BW CAA H33 SING N N 71 9BW CAA H34 SING N N 72 # 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 9BW InChI InChI 1.03 "InChI=1S/C26H34N4O4S/c1-15-21(35-14-28-15)17-7-5-16(6-8-17)12-27-24(33)20-11-19(31)13-30(20)25(34)22(26(2,3)4)29-23(32)18-9-10-18/h5-8,14,18-20,22,31H,9-13H2,1-4H3,(H,27,33)(H,29,32)/t19-,20+,22-/m1/s1" 9BW InChIKey InChI 1.03 TXHVAXXHWXOMKR-RZUBCFFCSA-N 9BW SMILES_CANONICAL CACTVS 3.385 "Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4CC4)C(C)(C)C)cc2" 9BW SMILES CACTVS 3.385 "Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)C4CC4)C(C)(C)C)cc2" 9BW 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)C4CC4)O" 9BW SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C4CC4)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 9BW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},4~{R})-1-[(2~{S})-2-(cyclopropylcarbonylamino)-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 9BW "Create component" 2017-05-05 RCSB 9BW "Initial release" 2017-09-20 RCSB #