data_9B5 # _chem_comp.id 9B5 _chem_comp.name "(2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanoyl]-~{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 "C21 H26 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 430.521 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9B5 _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 5NVY _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 9B5 CAA C1 C 0 1 N N N -31.995 8.319 95.192 -8.229 2.932 0.894 CAA 9B5 1 9B5 CAT C2 C 0 1 N N N -30.926 8.477 94.106 -7.636 1.599 0.516 CAT 9B5 2 9B5 OAD O1 O 0 1 N N N -30.523 9.594 93.776 -8.348 0.621 0.433 OAD 9B5 3 9B5 N N1 N 0 1 N N N -30.498 7.318 93.574 -6.315 1.495 0.270 N 9B5 4 9B5 CA C3 C 0 1 N N S -29.475 7.267 92.513 -5.739 0.199 -0.097 CA 9B5 5 9B5 CB C4 C 0 1 N N N -28.812 5.887 92.520 -5.887 -0.017 -1.604 CB 9B5 6 9B5 C C5 C 0 1 N N N -30.126 7.452 91.134 -4.278 0.176 0.273 C 9B5 7 9B5 O O2 O 0 1 N N N -31.300 7.120 90.962 -3.769 1.146 0.792 O 9B5 8 9B5 NBD N2 N 0 1 N N N -29.341 7.922 90.137 -3.538 -0.923 0.026 NBD 9B5 9 9B5 CAO C6 C 0 1 N N N -27.897 8.353 90.210 -4.027 -2.167 -0.596 CAO 9B5 10 9B5 CBA C7 C 0 1 N N R -27.581 9.081 88.923 -3.053 -3.266 -0.105 CBA 9B5 11 9B5 OAG O3 O 0 1 N N N -27.728 10.512 89.095 -3.399 -3.707 1.209 OAG 9B5 12 9B5 CAN C8 C 0 1 N N N -28.598 8.571 87.921 -1.701 -2.504 -0.099 CAN 9B5 13 9B5 CBC C9 C 0 1 N N S -29.823 8.113 88.717 -2.108 -1.078 0.329 CBC 9B5 14 9B5 CAU C10 C 0 1 N N N -30.287 6.910 88.142 -1.301 -0.063 -0.440 CAU 9B5 15 9B5 OAE O4 O 0 1 N N N -29.878 5.819 88.552 -1.860 0.730 -1.168 OAE 9B5 16 9B5 NAQ N3 N 0 1 N N N -31.171 7.042 87.125 0.041 -0.037 -0.318 NAQ 9B5 17 9B5 CAM C11 C 0 1 N N N -31.689 5.878 86.409 0.825 0.950 -1.065 CAM 9B5 18 9B5 CAW C12 C 0 1 Y N N -30.849 5.645 85.293 2.288 0.768 -0.755 CAW 9B5 19 9B5 CAI C13 C 0 1 Y N N -30.039 6.637 84.708 3.055 -0.086 -1.527 CAI 9B5 20 9B5 CAK C14 C 0 1 Y N N -29.232 6.343 83.610 4.395 -0.257 -1.249 CAK 9B5 21 9B5 CAH C15 C 0 1 Y N N -30.822 4.362 84.733 2.860 1.460 0.298 CAH 9B5 22 9B5 CAJ C16 C 0 1 Y N N -30.010 4.073 83.634 4.200 1.298 0.587 CAJ 9B5 23 9B5 CAY C17 C 0 1 Y N N -29.209 5.066 83.048 4.977 0.434 -0.185 CAY 9B5 24 9B5 CAZ C18 C 0 1 Y N N -28.420 4.819 81.987 6.413 0.255 0.120 CAZ 9B5 25 9B5 SAS S1 S 0 1 Y N N -26.828 5.308 81.852 7.736 0.315 -1.043 SAS 9B5 26 9B5 CAL C19 C 0 1 Y N N -26.576 4.663 80.353 8.862 0.018 0.209 CAL 9B5 27 9B5 NAP N4 N 0 1 Y N N -27.723 4.085 79.968 8.254 -0.102 1.342 NAP 9B5 28 9B5 CAX C20 C 0 1 Y N N -28.735 4.171 80.848 6.945 0.023 1.339 CAX 9B5 29 9B5 CAB C21 C 0 1 N N N -30.094 3.544 80.504 6.110 -0.093 2.588 CAB 9B5 30 9B5 H1 H1 H 0 1 N N N -32.287 9.311 95.567 -9.302 2.821 1.052 H1 9B5 31 9B5 H2 H2 H 0 1 N N N -32.875 7.813 94.769 -7.762 3.291 1.811 H2 9B5 32 9B5 H3 H3 H 0 1 N N N -31.590 7.719 96.020 -8.053 3.649 0.091 H3 9B5 33 9B5 H4 H4 H 0 1 N N N -30.887 6.460 93.910 -5.746 2.277 0.337 H4 9B5 34 9B5 H5 H5 H 0 1 N N N -28.715 8.046 92.672 -6.261 -0.596 0.437 H5 9B5 35 9B5 H6 H6 H 0 1 N N N -28.332 5.715 93.495 -5.365 0.777 -2.138 H6 9B5 36 9B5 H7 H7 H 0 1 N N N -29.574 5.113 92.345 -5.458 -0.981 -1.878 H7 9B5 37 9B5 H8 H8 H 0 1 N N N -28.053 5.841 91.725 -6.944 -0.000 -1.872 H8 9B5 38 9B5 H9 H9 H 0 1 N N N -27.246 7.473 90.314 -5.042 -2.384 -0.264 H9 9B5 39 9B5 H10 H10 H 0 1 N N N -27.747 9.024 91.069 -3.993 -2.086 -1.683 H10 9B5 40 9B5 H11 H11 H 0 1 N N N -26.564 8.828 88.588 -3.026 -4.104 -0.802 H11 9B5 41 9B5 H12 H12 H 0 1 N N N -27.088 10.823 89.724 -4.279 -4.102 1.273 H12 9B5 42 9B5 H13 H13 H 0 1 N N N -28.179 7.727 87.354 -1.010 -2.941 0.623 H13 9B5 43 9B5 H14 H14 H 0 1 N N N -28.879 9.376 87.226 -1.264 -2.498 -1.097 H14 9B5 44 9B5 H15 H15 H 0 1 N N N -30.596 8.895 88.687 -1.944 -0.952 1.399 H15 9B5 45 9B5 H16 H16 H 0 1 N N N -31.476 7.956 86.858 0.488 -0.671 0.264 H16 9B5 46 9B5 H17 H17 H 0 1 N N N -32.716 6.075 86.069 0.660 0.811 -2.133 H17 9B5 47 9B5 H18 H18 H 0 1 N N N -31.684 4.999 87.071 0.514 1.954 -0.777 H18 9B5 48 9B5 H19 H19 H 0 1 N N N -30.043 7.637 85.115 2.604 -0.619 -2.351 H19 9B5 49 9B5 H20 H20 H 0 1 N N N -28.612 7.119 83.186 4.993 -0.924 -1.852 H20 9B5 50 9B5 H21 H21 H 0 1 N N N -31.439 3.584 85.158 2.257 2.128 0.895 H21 9B5 51 9B5 H22 H22 H 0 1 N N N -29.998 3.072 83.229 4.645 1.839 1.409 H22 9B5 52 9B5 H23 H23 H 0 1 N N N -25.657 4.700 79.787 9.931 -0.059 0.072 H23 9B5 53 9B5 H24 H24 H 0 1 N N N -30.042 3.078 79.509 5.927 0.900 2.997 H24 9B5 54 9B5 H25 H25 H 0 1 N N N -30.346 2.780 81.254 5.158 -0.567 2.345 H25 9B5 55 9B5 H26 H26 H 0 1 N N N -30.868 4.325 80.502 6.639 -0.698 3.324 H26 9B5 56 # 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 9B5 NAP CAL DOUB Y N 1 9B5 NAP CAX SING Y N 2 9B5 CAL SAS SING Y N 3 9B5 CAB CAX SING N N 4 9B5 CAX CAZ DOUB Y N 5 9B5 SAS CAZ SING Y N 6 9B5 CAZ CAY SING N N 7 9B5 CAY CAK DOUB Y N 8 9B5 CAY CAJ SING Y N 9 9B5 CAK CAI SING Y N 10 9B5 CAJ CAH DOUB Y N 11 9B5 CAI CAW DOUB Y N 12 9B5 CAH CAW SING Y N 13 9B5 CAW CAM SING N N 14 9B5 CAM NAQ SING N N 15 9B5 NAQ CAU SING N N 16 9B5 CAN CBC SING N N 17 9B5 CAN CBA SING N N 18 9B5 CAU OAE DOUB N N 19 9B5 CAU CBC SING N N 20 9B5 CBC NBD SING N N 21 9B5 CBA OAG SING N N 22 9B5 CBA CAO SING N N 23 9B5 NBD CAO SING N N 24 9B5 NBD C SING N N 25 9B5 O C DOUB N N 26 9B5 C CA SING N N 27 9B5 CA CB SING N N 28 9B5 CA N SING N N 29 9B5 N CAT SING N N 30 9B5 OAD CAT DOUB N N 31 9B5 CAT CAA SING N N 32 9B5 CAA H1 SING N N 33 9B5 CAA H2 SING N N 34 9B5 CAA H3 SING N N 35 9B5 N H4 SING N N 36 9B5 CA H5 SING N N 37 9B5 CB H6 SING N N 38 9B5 CB H7 SING N N 39 9B5 CB H8 SING N N 40 9B5 CAO H9 SING N N 41 9B5 CAO H10 SING N N 42 9B5 CBA H11 SING N N 43 9B5 OAG H12 SING N N 44 9B5 CAN H13 SING N N 45 9B5 CAN H14 SING N N 46 9B5 CBC H15 SING N N 47 9B5 NAQ H16 SING N N 48 9B5 CAM H17 SING N N 49 9B5 CAM H18 SING N N 50 9B5 CAI H19 SING N N 51 9B5 CAK H20 SING N N 52 9B5 CAH H21 SING N N 53 9B5 CAJ H22 SING N N 54 9B5 CAL H23 SING N N 55 9B5 CAB H24 SING N N 56 9B5 CAB H25 SING N N 57 9B5 CAB H26 SING N N 58 # 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 9B5 InChI InChI 1.03 "InChI=1S/C21H26N4O4S/c1-12-19(30-11-23-12)16-6-4-15(5-7-16)9-22-20(28)18-8-17(27)10-25(18)21(29)13(2)24-14(3)26/h4-7,11,13,17-18,27H,8-10H2,1-3H3,(H,22,28)(H,24,26)/t13-,17+,18-/m0/s1" 9B5 InChIKey InChI 1.03 JKHAXURJIZDRKK-VHSSKADRSA-N 9B5 SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C" 9B5 SMILES CACTVS 3.385 "C[CH](NC(C)=O)C(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3scnc3C" 9B5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C)NC(=O)C)O" 9B5 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C)NC(=O)C)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 9B5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanoyl]-~{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 9B5 "Create component" 2017-05-05 RCSB 9B5 "Initial release" 2017-09-20 RCSB #