data_3JH # _chem_comp.id 3JH _chem_comp.name "N-acetyl-L-leucyl-3-methyl-L-valyl-(4R)-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 "C30 H43 N5 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-27 _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 585.758 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3JH _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 4W9J _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 3JH CD1 C1 C 0 1 N N N 7.616 55.739 96.189 7.328 4.387 -1.186 CD1 3JH 1 3JH CG C2 C 0 1 N N N 8.346 57.042 95.807 7.267 3.400 -0.019 CG 3JH 2 3JH CD2 C3 C 0 1 N N N 7.310 58.032 95.278 6.638 4.085 1.196 CD2 3JH 3 3JH CB C4 C 0 1 N N N 9.406 56.826 94.726 6.419 2.190 -0.417 CB 3JH 4 3JH CA C5 C 0 1 N N S 10.288 55.652 95.167 6.460 1.148 0.702 CA 3JH 5 3JH N N1 N 0 1 N N N 10.918 55.966 96.461 7.825 0.635 0.842 N 3JH 6 3JH CAA C6 C 0 1 N N N 11.351 55.047 97.358 8.424 0.021 -0.197 CAA 3JH 7 3JH OAC O1 O 0 1 N N N 11.880 55.367 98.428 7.833 -0.108 -1.248 OAC 3JH 8 3JH CAD C7 C 0 1 N N N 11.137 53.568 97.027 9.829 -0.507 -0.053 CAD 3JH 9 3JH C C8 C 0 1 N N N 11.401 55.379 94.128 5.529 0.012 0.364 C 3JH 10 3JH O O2 O 0 1 N N N 12.328 56.165 93.956 5.972 -1.018 -0.099 O 3JH 11 3JH NAH N2 N 0 1 N N N 11.285 54.220 93.489 4.205 0.140 0.578 NAH 3JH 12 3JH CAI C9 C 0 1 N N S 12.283 53.731 92.549 3.299 -0.965 0.250 CAI 3JH 13 3JH CAJ C10 C 0 1 N N N 12.531 52.231 92.877 3.245 -1.945 1.423 CAJ 3JH 14 3JH CAL C11 C 0 1 N N N 13.167 52.145 94.276 2.220 -3.041 1.125 CAL 3JH 15 3JH CAM C12 C 0 1 N N N 13.490 51.577 91.856 4.624 -2.578 1.624 CAM 3JH 16 3JH CAK C13 C 0 1 N N N 11.212 51.403 92.910 2.837 -1.198 2.694 CAK 3JH 17 3JH CAQ C14 C 0 1 N N N 11.786 53.976 91.119 1.919 -0.421 -0.015 CAQ 3JH 18 3JH OAR O3 O 0 1 N N N 10.604 53.820 90.876 1.542 0.580 0.556 OAR 3JH 19 3JH NAS N3 N 0 1 N N N 12.685 54.347 90.180 1.104 -1.048 -0.886 NAS 3JH 20 3JH CAW C15 C 0 1 N N N 14.124 54.663 90.335 1.464 -2.213 -1.714 CAW 3JH 21 3JH CAV C16 C 0 1 N N R 14.440 55.614 89.183 0.492 -2.159 -2.919 CAV 3JH 22 3JH OAZ O4 O 0 1 N N N 14.140 56.995 89.545 0.949 -1.231 -3.904 OAZ 3JH 23 3JH CAU C17 C 0 1 N N N 13.558 55.229 88.068 -0.812 -1.658 -2.245 CAU 3JH 24 3JH CAT C18 C 0 1 N N S 12.309 54.605 88.743 -0.294 -0.686 -1.164 CAT 3JH 25 3JH CAX C19 C 0 1 N N N 11.896 53.436 88.057 -1.124 -0.820 0.087 CAX 3JH 26 3JH OAY O5 O 0 1 N N N 12.368 52.352 88.363 -0.604 -1.174 1.124 OAY 3JH 27 3JH NBA N4 N 0 1 N N N 10.946 53.568 87.083 -2.443 -0.547 0.052 NBA 3JH 28 3JH CBB C20 C 0 1 N N N 10.485 52.409 86.318 -3.250 -0.678 1.268 CBB 3JH 29 3JH CBC C21 C 0 1 Y N N 11.312 52.237 85.161 -4.681 -0.317 0.963 CBC 3JH 30 3JH CBH C22 C 0 1 Y N N 12.228 53.207 84.685 -5.564 -1.297 0.548 CBH 3JH 31 3JH CBG C23 C 0 1 Y N N 13.033 52.964 83.550 -6.876 -0.974 0.267 CBG 3JH 32 3JH CBD C24 C 0 1 Y N N 11.229 51.034 84.460 -5.106 0.992 1.104 CBD 3JH 33 3JH CBE C25 C 0 1 Y N N 12.029 50.795 83.321 -6.415 1.328 0.827 CBE 3JH 34 3JH CBF C26 C 0 1 Y N N 12.942 51.759 82.847 -7.310 0.345 0.403 CBF 3JH 35 3JH CBI C27 C 0 1 Y N N 13.702 51.569 81.750 -8.715 0.699 0.103 CBI 3JH 36 3JH SBM S1 S 0 1 Y N N 15.331 52.125 81.514 -10.145 -0.168 0.657 SBM 3JH 37 3JH CBL C28 C 0 1 Y N N 15.453 51.525 79.977 -11.150 0.947 -0.159 CBL 3JH 38 3JH NBK N5 N 0 1 Y N N 14.309 50.940 79.639 -10.436 1.841 -0.758 NBK 3JH 39 3JH CBJ C29 C 0 1 Y N N 13.348 50.961 80.594 -9.130 1.748 -0.639 CBJ 3JH 40 3JH CBN C30 C 0 1 N N N 11.988 50.302 80.297 -8.178 2.723 -1.283 CBN 3JH 41 3JH H1 H1 H 0 1 N N N 6.868 55.952 96.967 7.932 5.249 -0.902 H1 3JH 42 3JH H2 H2 H 0 1 N N N 7.114 55.326 95.301 7.776 3.898 -2.052 H2 3JH 43 3JH H3 H3 H 0 1 N N N 8.345 55.009 96.571 6.319 4.716 -1.436 H3 3JH 44 3JH H4 H4 H 0 1 N N N 8.824 57.462 96.704 8.275 3.070 0.232 H4 3JH 45 3JH H5 H5 H 0 1 N N N 6.538 58.200 96.044 6.594 3.382 2.028 H5 3JH 46 3JH H6 H6 H 0 1 N N N 7.803 58.986 95.039 7.242 4.947 1.480 H6 3JH 47 3JH H7 H7 H 0 1 N N N 6.843 57.623 94.370 5.629 4.415 0.946 H7 3JH 48 3JH H8 H8 H 0 1 N N N 10.018 57.733 94.615 5.389 2.506 -0.582 H8 3JH 49 3JH H9 H9 H 0 1 N N N 8.921 56.591 93.767 6.816 1.755 -1.334 H9 3JH 50 3JH H10 H10 H 0 1 N N N 9.664 54.751 95.264 6.147 1.608 1.639 H10 3JH 51 3JH H11 H11 H 0 1 N N N 11.035 56.931 96.695 8.298 0.738 1.683 H11 3JH 52 3JH H12 H12 H 0 1 N N N 11.514 52.948 97.854 10.193 -0.301 0.953 H12 3JH 53 3JH H13 H13 H 0 1 N N N 10.063 53.376 96.885 9.833 -1.582 -0.228 H13 3JH 54 3JH H14 H14 H 0 1 N N N 11.680 53.317 96.104 10.477 -0.018 -0.781 H14 3JH 55 3JH H15 H15 H 0 1 N N N 10.476 53.658 93.662 3.850 0.963 0.949 H15 3JH 56 3JH H16 H16 H 0 1 N N N 13.227 54.278 92.692 3.663 -1.481 -0.638 H16 3JH 57 3JH H17 H17 H 0 1 N N N 12.495 52.607 95.014 2.545 -3.617 0.258 H17 3JH 58 3JH H18 H18 H 0 1 N N N 13.331 51.090 94.540 2.133 -3.702 1.988 H18 3JH 59 3JH H19 H19 H 0 1 N N N 14.130 52.676 94.274 1.252 -2.586 0.916 H19 3JH 60 3JH H20 H20 H 0 1 N N N 13.641 50.520 92.119 5.354 -1.797 1.836 H20 3JH 61 3JH H21 H21 H 0 1 N N N 13.054 51.645 90.848 4.585 -3.276 2.460 H21 3JH 62 3JH H22 H22 H 0 1 N N N 14.457 52.101 91.874 4.915 -3.110 0.718 H22 3JH 63 3JH H23 H23 H 0 1 N N N 10.514 51.852 93.632 1.855 -0.747 2.552 H23 3JH 64 3JH H24 H24 H 0 1 N N N 10.754 51.402 91.910 2.799 -1.896 3.530 H24 3JH 65 3JH H25 H25 H 0 1 N N N 11.436 50.369 93.211 3.568 -0.417 2.907 H25 3JH 66 3JH H26 H26 H 0 1 N N N 14.732 53.749 90.261 2.496 -2.132 -2.055 H26 3JH 67 3JH H27 H27 H 0 1 N N N 14.312 55.151 91.303 1.323 -3.136 -1.151 H27 3JH 68 3JH H28 H28 H 0 1 N N N 15.496 55.509 88.893 0.352 -3.150 -3.353 H28 3JH 69 3JH H29 H29 H 0 1 N N N 14.700 57.263 90.264 1.811 -1.452 -4.284 H29 3JH 70 3JH H30 H30 H 0 1 N N N 14.055 54.493 87.418 -1.446 -1.135 -2.962 H30 3JH 71 3JH H31 H31 H 0 1 N N N 13.277 56.112 87.475 -1.349 -2.490 -1.789 H31 3JH 72 3JH H32 H32 H 0 1 N N N 11.502 55.353 88.722 -0.340 0.338 -1.534 H32 3JH 73 3JH H33 H33 H 0 1 N N N 10.560 54.470 86.890 -2.858 -0.264 -0.777 H33 3JH 74 3JH H34 H34 H 0 1 N N N 9.443 52.569 86.003 -3.203 -1.706 1.627 H34 3JH 75 3JH H35 H35 H 0 1 N N N 10.543 51.508 86.947 -2.862 -0.007 2.035 H35 3JH 76 3JH H36 H36 H 0 1 N N N 12.313 54.152 85.201 -5.227 -2.318 0.443 H36 3JH 77 3JH H37 H37 H 0 1 N N N 13.729 53.721 83.220 -7.565 -1.740 -0.057 H37 3JH 78 3JH H38 H38 H 0 1 N N N 10.541 50.272 84.794 -4.413 1.752 1.432 H38 3JH 79 3JH H39 H39 H 0 1 N N N 11.939 49.852 82.801 -6.746 2.350 0.938 H39 3JH 80 3JH H40 H40 H 0 1 N N N 16.327 51.598 79.346 -12.229 0.910 -0.173 H40 3JH 81 3JH H41 H41 H 0 1 N N N 11.998 49.881 79.281 -7.910 3.498 -0.565 H41 3JH 82 3JH H42 H42 H 0 1 N N N 11.804 49.498 81.025 -7.279 2.196 -1.602 H42 3JH 83 3JH H43 H43 H 0 1 N N N 11.191 51.056 80.374 -8.657 3.180 -2.149 H43 3JH 84 # 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 3JH NBK CBL DOUB Y N 1 3JH NBK CBJ SING Y N 2 3JH CBL SBM SING Y N 3 3JH CBN CBJ SING N N 4 3JH CBJ CBI DOUB Y N 5 3JH SBM CBI SING Y N 6 3JH CBI CBF SING N N 7 3JH CBF CBE DOUB Y N 8 3JH CBF CBG SING Y N 9 3JH CBE CBD SING Y N 10 3JH CBG CBH DOUB Y N 11 3JH CBD CBC DOUB Y N 12 3JH CBH CBC SING Y N 13 3JH CBC CBB SING N N 14 3JH CBB NBA SING N N 15 3JH NBA CAX SING N N 16 3JH CAX OAY DOUB N N 17 3JH CAX CAT SING N N 18 3JH CAU CAT SING N N 19 3JH CAU CAV SING N N 20 3JH CAT NAS SING N N 21 3JH CAV OAZ SING N N 22 3JH CAV CAW SING N N 23 3JH NAS CAW SING N N 24 3JH NAS CAQ SING N N 25 3JH OAR CAQ DOUB N N 26 3JH CAQ CAI SING N N 27 3JH CAM CAJ SING N N 28 3JH CAI CAJ SING N N 29 3JH CAI NAH SING N N 30 3JH CAJ CAK SING N N 31 3JH CAJ CAL SING N N 32 3JH NAH C SING N N 33 3JH O C DOUB N N 34 3JH C CA SING N N 35 3JH CB CA SING N N 36 3JH CB CG SING N N 37 3JH CA N SING N N 38 3JH CD2 CG SING N N 39 3JH CG CD1 SING N N 40 3JH N CAA SING N N 41 3JH CAD CAA SING N N 42 3JH CAA OAC DOUB N N 43 3JH CD1 H1 SING N N 44 3JH CD1 H2 SING N N 45 3JH CD1 H3 SING N N 46 3JH CG H4 SING N N 47 3JH CD2 H5 SING N N 48 3JH CD2 H6 SING N N 49 3JH CD2 H7 SING N N 50 3JH CB H8 SING N N 51 3JH CB H9 SING N N 52 3JH CA H10 SING N N 53 3JH N H11 SING N N 54 3JH CAD H12 SING N N 55 3JH CAD H13 SING N N 56 3JH CAD H14 SING N N 57 3JH NAH H15 SING N N 58 3JH CAI H16 SING N N 59 3JH CAL H17 SING N N 60 3JH CAL H18 SING N N 61 3JH CAL H19 SING N N 62 3JH CAM H20 SING N N 63 3JH CAM H21 SING N N 64 3JH CAM H22 SING N N 65 3JH CAK H23 SING N N 66 3JH CAK H24 SING N N 67 3JH CAK H25 SING N N 68 3JH CAW H26 SING N N 69 3JH CAW H27 SING N N 70 3JH CAV H28 SING N N 71 3JH OAZ H29 SING N N 72 3JH CAU H30 SING N N 73 3JH CAU H31 SING N N 74 3JH CAT H32 SING N N 75 3JH NBA H33 SING N N 76 3JH CBB H34 SING N N 77 3JH CBB H35 SING N N 78 3JH CBH H36 SING N N 79 3JH CBG H37 SING N N 80 3JH CBD H38 SING N N 81 3JH CBE H39 SING N N 82 3JH CBL H40 SING N N 83 3JH CBN H41 SING N N 84 3JH CBN H42 SING N N 85 3JH CBN H43 SING N N 86 # 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 3JH SMILES ACDLabs 12.01 "O=C(NC(C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc3ccc(c2scnc2C)cc3)C(C)(C)C)CC(C)C)C" 3JH InChI InChI 1.03 "InChI=1S/C30H43N5O5S/c1-17(2)12-23(33-19(4)36)27(38)34-26(30(5,6)7)29(40)35-15-22(37)13-24(35)28(39)31-14-20-8-10-21(11-9-20)25-18(3)32-16-41-25/h8-11,16-17,22-24,26,37H,12-15H2,1-7H3,(H,31,39)(H,33,36)(H,34,38)/t22-,23+,24+,26-/m1/s1" 3JH InChIKey InChI 1.03 PHMXBPXKHLNRTM-DDRRAVBJSA-N 3JH SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C" 3JH SMILES CACTVS 3.385 "CC(C)C[CH](NC(C)=O)C(=O)N[CH](C(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C" 3JH SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C)O" 3JH SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C(CC(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 3JH "SYSTEMATIC NAME" ACDLabs 12.01 "N-acetyl-L-leucyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide" 3JH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-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 3JH "Create component" 2014-08-27 EBI 3JH "Initial release" 2014-09-10 RCSB 3JH "Modify descriptor" 2014-09-05 RCSB #