data_9B8 # _chem_comp.id 9B8 _chem_comp.name "(2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-(oxetan-3-ylcarbonylamino)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 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 514.637 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9B8 _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 5NW2 _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 9B8 CAO C1 C 0 1 N N N 10.623 57.006 97.934 -7.984 2.508 0.960 CAO 9B8 1 9B8 OAV O1 O 0 1 N N N 10.343 58.372 97.548 -9.091 1.699 0.542 OAV 9B8 2 9B8 CAP C2 C 0 1 N N N 9.981 57.964 96.212 -8.885 0.889 1.706 CAP 9B8 3 9B8 CBF C3 C 0 1 N N N 10.336 56.546 96.497 -7.400 1.275 1.661 CBF 9B8 4 9B8 CAY C4 C 0 1 N N N 11.623 56.147 95.772 -6.551 0.397 0.779 CAY 9B8 5 9B8 OAF O2 O 0 1 N N N 12.642 56.825 95.905 -7.055 -0.527 0.177 OAF 9B8 6 9B8 NAU N1 N 0 1 N N N 11.622 55.011 95.079 -5.230 0.638 0.659 NAU 9B8 7 9B8 CBH C5 C 0 1 N N S 12.564 54.239 94.256 -4.404 -0.216 -0.198 CBH 9B8 8 9B8 CBJ C6 C 0 1 N N N 12.641 52.763 94.730 -4.478 0.287 -1.641 CBJ 9B8 9 9B8 CAD C7 C 0 1 N N N 13.608 51.977 93.827 -3.531 -0.536 -2.517 CAD 9B8 10 9B8 CAB C8 C 0 1 N N N 11.273 52.070 94.717 -5.910 0.140 -2.160 CAB 9B8 11 9B8 CAC C9 C 0 1 N N N 13.205 52.781 96.158 -4.066 1.760 -1.689 CAC 9B8 12 9B8 CAZ C10 C 0 1 N N N 12.168 54.463 92.770 -2.975 -0.172 0.277 CAZ 9B8 13 9B8 OAG O3 O 0 1 N N N 11.010 54.311 92.423 -2.542 0.830 0.806 OAG 9B8 14 9B8 N N2 N 0 1 N N N 13.129 54.871 91.903 -2.177 -1.247 0.114 N 9B8 15 9B8 CD2 C11 C 0 1 N N N 14.574 55.191 92.152 -2.596 -2.553 -0.426 CD2 9B8 16 9B8 CG C12 C 0 1 N N R 14.985 56.065 90.972 -1.574 -3.565 0.149 CG 9B8 17 9B8 OD1 O4 O 0 1 N N N 14.638 57.452 91.193 -1.913 -3.932 1.488 OD1 9B8 18 9B8 CB C13 C 0 1 N N N 14.173 55.501 89.823 -0.262 -2.737 0.114 CB 9B8 19 9B8 CA C14 C 0 1 N N S 12.820 55.068 90.436 -0.745 -1.308 0.439 CA 9B8 20 9B8 C C15 C 0 1 N N N 12.387 53.875 89.786 0.019 -0.308 -0.391 C 9B8 21 9B8 O O5 O 0 1 N N N 12.818 52.783 90.125 -0.570 0.404 -1.177 O 9B8 22 9B8 NAT N3 N 0 1 N N N 11.536 54.014 88.755 1.356 -0.205 -0.260 NAT 9B8 23 9B8 CAN C16 C 0 1 N N N 11.060 52.887 87.919 2.099 0.767 -1.066 CAN 9B8 24 9B8 CBA C17 C 0 1 Y N N 11.905 52.669 86.757 3.566 0.681 -0.731 CBA 9B8 25 9B8 CAI C18 C 0 1 Y N N 11.826 51.478 86.047 4.384 -0.183 -1.436 CAI 9B8 26 9B8 CAK C19 C 0 1 Y N N 12.621 51.226 84.914 5.728 -0.266 -1.135 CAK 9B8 27 9B8 CAJ C20 C 0 1 Y N N 12.828 53.609 86.285 4.089 1.472 0.276 CAJ 9B8 28 9B8 CAL C21 C 0 1 Y N N 13.627 53.365 85.145 5.431 1.399 0.587 CAL 9B8 29 9B8 CBC C22 C 0 1 Y N N 13.544 52.171 84.432 6.261 0.525 -0.116 CBC 9B8 30 9B8 CBD C23 C 0 1 Y N N 14.318 51.947 83.334 7.701 0.441 0.213 CBD 9B8 31 9B8 SAW S1 S 0 1 Y N N 15.954 52.392 83.117 9.032 0.467 -0.941 SAW 9B8 32 9B8 CAM C24 C 0 1 Y N N 16.114 51.769 81.598 10.157 0.329 0.340 CAM 9B8 33 9B8 NAS N4 N 0 1 Y N N 14.938 51.246 81.247 9.542 0.274 1.474 NAS 9B8 34 9B8 CBB C25 C 0 1 Y N N 13.960 51.349 82.174 8.229 0.336 1.451 CBB 9B8 35 9B8 CAA C26 C 0 1 N N N 12.571 50.760 81.864 7.386 0.284 2.699 CAA 9B8 36 9B8 H1 H1 H 0 1 N N N 9.928 56.599 98.684 -7.372 2.865 0.132 H1 9B8 37 9B8 H2 H2 H 0 1 N N N 11.659 56.835 98.263 -8.266 3.304 1.649 H2 9B8 38 9B8 H3 H3 H 0 1 N N N 10.598 58.425 95.427 -9.402 1.262 2.590 H3 9B8 39 9B8 H4 H4 H 0 1 N N N 8.917 58.114 95.977 -9.061 -0.173 1.532 H4 9B8 40 9B8 H5 H5 H 0 1 N N N 9.512 55.824 96.403 -6.954 1.475 2.636 H5 9B8 41 9B8 H6 H6 H 0 1 N N N 10.733 54.556 95.133 -4.826 1.377 1.141 H6 9B8 42 9B8 H7 H7 H 0 1 N N N 13.566 54.672 94.390 -4.772 -1.241 -0.152 H7 9B8 43 9B8 H8 H8 H 0 1 N N N 13.660 50.932 94.166 -3.864 -1.574 -2.536 H8 9B8 44 9B8 H9 H9 H 0 1 N N N 13.247 52.008 92.789 -3.533 -0.135 -3.531 H9 9B8 45 9B8 H10 H10 H 0 1 N N N 14.609 52.430 93.880 -2.522 -0.486 -2.109 H10 9B8 46 9B8 H11 H11 H 0 1 N N N 10.574 52.625 95.360 -6.584 0.727 -1.536 H11 9B8 47 9B8 H12 H12 H 0 1 N N N 10.884 52.046 93.688 -5.962 0.499 -3.188 H12 9B8 48 9B8 H13 H13 H 0 1 N N N 11.379 51.042 95.093 -6.203 -0.909 -2.125 H13 9B8 49 9B8 H14 H14 H 0 1 N N N 12.523 53.340 96.815 -3.046 1.864 -1.320 H14 9B8 50 9B8 H15 H15 H 0 1 N N N 13.304 51.749 96.526 -4.119 2.118 -2.717 H15 9B8 51 9B8 H16 H16 H 0 1 N N N 14.192 53.266 96.156 -4.741 2.346 -1.065 H16 9B8 52 9B8 H17 H17 H 0 1 N N N 15.176 54.271 92.181 -3.603 -2.798 -0.089 H17 9B8 53 9B8 H18 H18 H 0 1 N N N 14.693 55.737 93.099 -2.553 -2.545 -1.515 H18 9B8 54 9B8 H19 H19 H 0 1 N N N 16.060 55.950 90.771 -1.497 -4.447 -0.488 H19 9B8 55 9B8 H20 H20 H 0 1 N N N 15.152 57.796 91.914 -2.773 -4.366 1.571 H20 9B8 56 9B8 H21 H21 H 0 1 N N N 14.687 54.636 89.379 0.441 -3.088 0.870 H21 9B8 57 9B8 H22 H22 H 0 1 N N N 14.016 56.269 89.052 0.186 -2.777 -0.878 H22 9B8 58 9B8 H23 H23 H 0 1 N N N 12.086 55.878 90.313 -0.601 -1.099 1.499 H23 9B8 59 9B8 H24 H24 H 0 1 N N N 11.204 54.932 88.539 1.827 -0.774 0.369 H24 9B8 60 9B8 H25 H25 H 0 1 N N N 10.038 53.107 87.577 1.954 0.547 -2.124 H25 9B8 61 9B8 H26 H26 H 0 1 N N N 11.054 51.972 88.529 1.735 1.771 -0.851 H26 9B8 62 9B8 H27 H27 H 0 1 N N N 11.131 50.720 86.376 3.970 -0.794 -2.224 H27 9B8 63 9B8 H28 H28 H 0 1 N N N 12.520 50.281 84.401 6.365 -0.942 -1.685 H28 9B8 64 9B8 H29 H29 H 0 1 N N N 12.933 54.549 86.807 3.446 2.148 0.820 H29 9B8 65 9B8 H30 H30 H 0 1 N N N 14.321 54.125 84.818 5.839 2.017 1.374 H30 9B8 66 9B8 H31 H31 H 0 1 N N N 17.010 51.782 80.996 11.229 0.292 0.217 H31 9B8 67 9B8 H32 H32 H 0 1 N N N 12.579 50.309 80.861 7.152 1.298 3.022 H32 9B8 68 9B8 H33 H33 H 0 1 N N N 12.325 49.990 82.610 6.461 -0.253 2.490 H33 9B8 69 9B8 H34 H34 H 0 1 N N N 11.817 51.560 81.900 7.935 -0.231 3.487 H34 9B8 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 9B8 NAS CAM DOUB Y N 1 9B8 NAS CBB SING Y N 2 9B8 CAM SAW SING Y N 3 9B8 CAA CBB SING N N 4 9B8 CBB CBD DOUB Y N 5 9B8 SAW CBD SING Y N 6 9B8 CBD CBC SING N N 7 9B8 CBC CAK DOUB Y N 8 9B8 CBC CAL SING Y N 9 9B8 CAK CAI SING Y N 10 9B8 CAL CAJ DOUB Y N 11 9B8 CAI CBA DOUB Y N 12 9B8 CAJ CBA SING Y N 13 9B8 CBA CAN SING N N 14 9B8 CAN NAT SING N N 15 9B8 NAT C SING N N 16 9B8 C O DOUB N N 17 9B8 C CA SING N N 18 9B8 CB CA SING N N 19 9B8 CB CG SING N N 20 9B8 CA N SING N N 21 9B8 CG OD1 SING N N 22 9B8 CG CD2 SING N N 23 9B8 N CD2 SING N N 24 9B8 N CAZ SING N N 25 9B8 OAG CAZ DOUB N N 26 9B8 CAZ CBH SING N N 27 9B8 CAD CBJ SING N N 28 9B8 CBH CBJ SING N N 29 9B8 CBH NAU SING N N 30 9B8 CAB CBJ SING N N 31 9B8 CBJ CAC SING N N 32 9B8 NAU CAY SING N N 33 9B8 CAY OAF DOUB N N 34 9B8 CAY CBF SING N N 35 9B8 CAP CBF SING N N 36 9B8 CAP OAV SING N N 37 9B8 CBF CAO SING N N 38 9B8 OAV CAO SING N N 39 9B8 CAO H1 SING N N 40 9B8 CAO H2 SING N N 41 9B8 CAP H3 SING N N 42 9B8 CAP H4 SING N N 43 9B8 CBF H5 SING N N 44 9B8 NAU H6 SING N N 45 9B8 CBH H7 SING N N 46 9B8 CAD H8 SING N N 47 9B8 CAD H9 SING N N 48 9B8 CAD H10 SING N N 49 9B8 CAB H11 SING N N 50 9B8 CAB H12 SING N N 51 9B8 CAB H13 SING N N 52 9B8 CAC H14 SING N N 53 9B8 CAC H15 SING N N 54 9B8 CAC H16 SING N N 55 9B8 CD2 H17 SING N N 56 9B8 CD2 H18 SING N N 57 9B8 CG H19 SING N N 58 9B8 OD1 H20 SING N N 59 9B8 CB H21 SING N N 60 9B8 CB H22 SING N N 61 9B8 CA H23 SING N N 62 9B8 NAT H24 SING N N 63 9B8 CAN H25 SING N N 64 9B8 CAN H26 SING N N 65 9B8 CAI H27 SING N N 66 9B8 CAK H28 SING N N 67 9B8 CAJ H29 SING N N 68 9B8 CAL H30 SING N N 69 9B8 CAM H31 SING N N 70 9B8 CAA H32 SING N N 71 9B8 CAA H33 SING N N 72 9B8 CAA H34 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 9B8 InChI InChI 1.03 "InChI=1S/C26H34N4O5S/c1-15-21(36-14-28-15)17-7-5-16(6-8-17)10-27-24(33)20-9-19(31)11-30(20)25(34)22(26(2,3)4)29-23(32)18-12-35-13-18/h5-8,14,18-20,22,31H,9-13H2,1-4H3,(H,27,33)(H,29,32)/t19-,20+,22-/m1/s1" 9B8 InChIKey InChI 1.03 NKBZEWGYKXYCGU-RZUBCFFCSA-N 9B8 SMILES_CANONICAL CACTVS 3.385 "Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4COC4)C(C)(C)C)cc2" 9B8 SMILES CACTVS 3.385 "Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)C4COC4)C(C)(C)C)cc2" 9B8 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)C4COC4)O" 9B8 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C4COC4)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 9B8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-(oxetan-3-ylcarbonylamino)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 9B8 "Create component" 2017-05-05 RCSB 9B8 "Initial release" 2017-09-20 RCSB #