data_3JU # _chem_comp.id 3JU _chem_comp.name "(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H29 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-28 _chem_comp.pdbx_modified_date 2014-09-05 _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 415.549 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3JU _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 4W9F _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 3JU CAB C1 C 0 1 N N N -5.713 33.693 -4.111 -5.961 2.543 -0.867 CAB 3JU 1 3JU CBC C2 C 0 1 N N N -5.664 34.281 -2.702 -6.696 1.658 0.142 CBC 3JU 2 3JU CAC C3 C 0 1 N N N -5.121 35.717 -2.814 -6.501 2.220 1.551 CAC 3JU 3 3JU CAD C4 C 0 1 N N N -4.757 33.407 -1.816 -8.188 1.632 -0.195 CAD 3JU 4 3JU CAN C5 C 0 1 N N N -7.074 34.268 -2.177 -6.134 0.236 0.078 CAN 3JU 5 3JU CAT C6 C 0 1 N N N -7.075 34.739 -0.689 -4.664 0.262 0.409 CAT 3JU 6 3JU OAE O1 O 0 1 N N N -6.855 35.918 -0.408 -4.120 1.313 0.671 OAE 3JU 7 3JU N N1 N 0 1 N N N -7.360 33.819 0.262 -3.955 -0.884 0.415 N 3JU 8 3JU CD2 C7 C 0 1 N N N -7.715 32.371 0.103 -4.486 -2.226 0.111 CD2 3JU 9 3JU CG C8 C 0 1 N N R -8.546 32.051 1.309 -3.256 -3.043 -0.354 CG 3JU 10 3JU OD1 O2 O 0 1 N N N -9.903 32.412 1.074 -3.459 -4.442 -0.140 OD1 3JU 11 3JU CB C9 C 0 1 N N N -7.930 32.912 2.386 -2.145 -2.493 0.579 CB 3JU 12 3JU CA C10 C 0 1 N N S -7.488 34.202 1.701 -2.521 -1.003 0.719 CA 3JU 13 3JU C C11 C 0 1 N N N -6.315 34.681 2.324 -1.721 -0.176 -0.253 C 3JU 14 3JU O O3 O 0 1 N N N -5.219 34.251 1.998 -2.286 0.456 -1.120 O 3JU 15 3JU NAR N2 N 0 1 N N N -6.505 35.526 3.347 -0.377 -0.138 -0.159 NAR 3JU 16 3JU CAM C12 C 0 1 N N N -5.429 36.085 4.157 0.402 0.667 -1.104 CAM 3JU 17 3JU CAV C13 C 0 1 Y N N -5.263 35.280 5.312 1.869 0.538 -0.784 CAV 3JU 18 3JU CAI C14 C 0 1 Y N N -4.050 35.327 5.997 2.459 1.419 0.105 CAI 3JU 19 3JU CAK C15 C 0 1 Y N N -3.833 34.538 7.135 3.802 1.307 0.402 CAK 3JU 20 3JU CAH C16 C 0 1 Y N N -6.251 34.412 5.804 2.618 -0.463 -1.375 CAH 3JU 21 3JU CAJ C17 C 0 1 Y N N -6.024 33.619 6.937 3.961 -0.586 -1.086 CAJ 3JU 22 3JU CAX C18 C 0 1 Y N N -4.821 33.669 7.630 4.564 0.302 -0.195 CAX 3JU 23 3JU CAY C19 C 0 1 Y N N -4.613 32.901 8.726 6.004 0.177 0.119 CAY 3JU 24 3JU SAS S1 S 0 1 Y N N -5.013 31.266 8.896 6.850 -1.312 0.534 SAS 3JU 25 3JU CAL C20 C 0 1 Y N N -4.443 31.091 10.415 8.316 -0.447 0.691 CAL 3JU 26 3JU NAQ N3 N 0 1 Y N N -3.945 32.265 10.807 8.126 0.807 0.448 NAQ 3JU 27 3JU CAW C21 C 0 1 Y N N -4.038 33.255 9.896 6.906 1.182 0.133 CAW 3JU 28 3JU CAA C22 C 0 1 N N N -3.501 34.652 10.239 6.544 2.610 -0.180 CAA 3JU 29 3JU H1 H1 H 0 1 N N N -6.098 32.664 -4.066 -6.100 2.142 -1.871 H1 3JU 30 3JU H2 H2 H 0 1 N N N -6.375 34.305 -4.741 -6.361 3.555 -0.821 H2 3JU 31 3JU H3 H3 H 0 1 N N N -4.701 33.687 -4.541 -4.898 2.561 -0.627 H3 3JU 32 3JU H4 H4 H 0 1 N N N -5.073 36.171 -1.813 -6.902 3.233 1.597 H4 3JU 33 3JU H5 H5 H 0 1 N N N -4.113 35.695 -3.255 -7.025 1.589 2.270 H5 3JU 34 3JU H6 H6 H 0 1 N N N -5.788 36.312 -3.454 -5.438 2.238 1.791 H6 3JU 35 3JU H7 H7 H 0 1 N N N -4.720 33.828 -0.800 -8.327 1.231 -1.199 H7 3JU 36 3JU H8 H8 H 0 1 N N N -5.161 32.385 -1.774 -8.712 1.001 0.524 H8 3JU 37 3JU H9 H9 H 0 1 N N N -3.742 33.384 -2.241 -8.589 2.645 -0.149 H9 3JU 38 3JU H10 H10 H 0 1 N N N -7.696 34.948 -2.778 -6.658 -0.394 0.796 H10 3JU 39 3JU H11 H11 H 0 1 N N N -7.480 33.248 -2.240 -6.273 -0.165 -0.927 H11 3JU 40 3JU H12 H12 H 0 1 N N N -8.292 32.212 -0.820 -4.923 -2.672 1.004 H12 3JU 41 3JU H13 H13 H 0 1 N N N -6.808 31.749 0.080 -5.227 -2.168 -0.687 H13 3JU 42 3JU H14 H14 H 0 1 N N N -8.450 30.987 1.570 -3.024 -2.840 -1.400 H14 3JU 43 3JU H15 H15 H 0 1 N N N -10.423 32.207 1.842 -4.207 -4.810 -0.629 H15 3JU 44 3JU H16 H16 H 0 1 N N N -8.671 33.131 3.169 -2.171 -2.994 1.546 H16 3JU 45 3JU H17 H17 H 0 1 N N N -7.064 32.402 2.833 -1.164 -2.601 0.116 H17 3JU 46 3JU H18 H18 H 0 1 N N N -8.295 34.943 1.801 -2.329 -0.666 1.738 H18 3JU 47 3JU H19 H19 H 0 1 N N N -7.444 35.790 3.569 0.075 -0.643 0.535 H19 3JU 48 3JU H20 H20 H 0 1 N N N -4.495 36.095 3.576 0.219 0.313 -2.118 H20 3JU 49 3JU H21 H21 H 0 1 N N N -5.686 37.112 4.456 0.102 1.712 -1.024 H21 3JU 50 3JU H22 H22 H 0 1 N N N -3.266 35.981 5.646 1.868 2.196 0.567 H22 3JU 51 3JU H23 H23 H 0 1 N N N -2.883 34.599 7.644 4.262 1.996 1.096 H23 3JU 52 3JU H24 H24 H 0 1 N N N -7.204 34.354 5.300 2.150 -1.150 -2.064 H24 3JU 53 3JU H25 H25 H 0 1 N N N -6.803 32.953 7.279 4.544 -1.369 -1.548 H25 3JU 54 3JU H26 H26 H 0 1 N N N -4.465 30.184 11.000 9.266 -0.887 0.956 H26 3JU 55 3JU H27 H27 H 0 1 N N N -3.085 34.646 11.257 6.166 3.095 0.720 H27 3JU 56 3JU H28 H28 H 0 1 N N N -2.713 34.928 9.523 7.428 3.140 -0.534 H28 3JU 57 3JU H29 H29 H 0 1 N N N -4.320 35.384 10.182 5.775 2.629 -0.953 H29 3JU 58 # 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 3JU CAB CBC SING N N 1 3JU CAC CBC SING N N 2 3JU CBC CAN SING N N 3 3JU CBC CAD SING N N 4 3JU CAN CAT SING N N 5 3JU CAT OAE DOUB N N 6 3JU CAT N SING N N 7 3JU CD2 N SING N N 8 3JU CD2 CG SING N N 9 3JU N CA SING N N 10 3JU OD1 CG SING N N 11 3JU CG CB SING N N 12 3JU CA C SING N N 13 3JU CA CB SING N N 14 3JU O C DOUB N N 15 3JU C NAR SING N N 16 3JU NAR CAM SING N N 17 3JU CAM CAV SING N N 18 3JU CAV CAH DOUB Y N 19 3JU CAV CAI SING Y N 20 3JU CAH CAJ SING Y N 21 3JU CAI CAK DOUB Y N 22 3JU CAJ CAX DOUB Y N 23 3JU CAK CAX SING Y N 24 3JU CAX CAY SING N N 25 3JU CAY SAS SING Y N 26 3JU CAY CAW DOUB Y N 27 3JU SAS CAL SING Y N 28 3JU CAW CAA SING N N 29 3JU CAW NAQ SING Y N 30 3JU CAL NAQ DOUB Y N 31 3JU CAB H1 SING N N 32 3JU CAB H2 SING N N 33 3JU CAB H3 SING N N 34 3JU CAC H4 SING N N 35 3JU CAC H5 SING N N 36 3JU CAC H6 SING N N 37 3JU CAD H7 SING N N 38 3JU CAD H8 SING N N 39 3JU CAD H9 SING N N 40 3JU CAN H10 SING N N 41 3JU CAN H11 SING N N 42 3JU CD2 H12 SING N N 43 3JU CD2 H13 SING N N 44 3JU CG H14 SING N N 45 3JU OD1 H15 SING N N 46 3JU CB H16 SING N N 47 3JU CB H17 SING N N 48 3JU CA H18 SING N N 49 3JU NAR H19 SING N N 50 3JU CAM H20 SING N N 51 3JU CAM H21 SING N N 52 3JU CAI H22 SING N N 53 3JU CAK H23 SING N N 54 3JU CAH H24 SING N N 55 3JU CAJ H25 SING N N 56 3JU CAL H26 SING N N 57 3JU CAA H27 SING N N 58 3JU CAA H28 SING N N 59 3JU CAA H29 SING N N 60 # 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 3JU SMILES ACDLabs 12.01 "O=C(N1CC(O)CC1C(=O)NCc3ccc(c2scnc2C)cc3)CC(C)(C)C" 3JU InChI InChI 1.03 "InChI=1S/C22H29N3O3S/c1-14-20(29-13-24-14)16-7-5-15(6-8-16)11-23-21(28)18-9-17(26)12-25(18)19(27)10-22(2,3)4/h5-8,13,17-18,26H,9-12H2,1-4H3,(H,23,28)/t17-,18+/m1/s1" 3JU InChIKey InChI 1.03 BULPVMQBJAMSRN-MSOLQXFVSA-N 3JU SMILES_CANONICAL CACTVS 3.385 "Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)CC(C)(C)C)cc2" 3JU SMILES CACTVS 3.385 "Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)CC(C)(C)C)cc2" 3JU SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)CC(C)(C)C)O" 3JU SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)CC(C)(C)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 3JU "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide" 3JU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,4R)-1-(3,3-dimethylbutanoyl)-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 3JU "Create component" 2014-08-28 RCSB 3JU "Initial release" 2014-09-10 RCSB 3JU "Modify descriptor" 2014-09-05 RCSB #