data_JKT # _chem_comp.id JKT _chem_comp.name "tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-[azanyl(oxidanyl)methyl]pyrrolidin-1-yl]carbonyl-1-(4-phenylbutanoyl)pyrrolidin-3-yl]-1,2,3-triazol-4-yl]methyl]carbamate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H41 N7 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-01 _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 555.669 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JKT _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 4BCC _chem_comp.pdbx_subcomponent_list "CLT VH0 BOC V8W" _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 JKT C14 C14 C 0 1 N N N 42.682 37.560 85.925 -3.569 -1.508 0.455 CA CLT 1 JKT C15 C15 C 0 1 N N N 44.094 37.846 85.430 -5.016 -1.474 -0.041 CB1 CLT 2 JKT C16 C16 C 0 1 N N N 45.089 37.790 86.592 -5.488 -2.899 -0.335 CG CLT 3 JKT C17 C17 C 0 1 Y N N 45.165 36.377 87.164 -6.913 -2.865 -0.823 CD CLT 4 JKT C18 C18 C 0 1 Y N N 44.943 36.170 88.516 -7.179 -2.745 -2.174 CE1 CLT 5 JKT C22 C22 C 0 1 Y N N 45.481 35.314 86.344 -7.956 -2.958 0.080 CE2 CLT 6 JKT C19 C19 C 0 1 Y N N 44.990 34.878 89.056 -8.486 -2.714 -2.622 CZ1 CLT 7 JKT C21 C21 C 0 1 Y N N 45.536 34.022 86.865 -9.263 -2.928 -0.368 CZ2 CLT 8 JKT C20 C20 C 0 1 Y N N 45.281 33.794 88.220 -9.528 -2.803 -1.719 CH CLT 9 JKT C12 C12 C 0 1 N N N 41.760 37.230 84.771 -3.103 -0.104 0.744 CB2 CLT 10 JKT O13 O13 O 0 1 N N N 42.131 37.263 83.615 -3.855 0.832 0.572 OG1 CLT 11 JKT N11 N11 N 0 1 N N N 40.437 37.019 85.073 -1.851 0.111 1.196 N11 VH0 12 JKT C23 C23 C 0 1 N N N 40.103 36.520 86.420 -0.838 -0.930 1.449 C23 VH0 13 JKT C10 C10 C 0 1 N N S 39.610 36.381 84.044 -1.268 1.423 1.511 C10 VH0 14 JKT C8 C8 C 0 1 N N N 39.103 37.522 83.177 -1.238 2.282 0.273 C8 VH0 15 JKT O9 O9 O 0 1 N N N 39.201 38.710 83.514 -1.334 1.770 -0.822 O9 VH0 16 JKT C25 C25 C 0 1 N N N 38.561 35.624 84.829 0.169 1.177 2.015 C25 VH0 17 JKT C24 C24 C 0 1 N N S 38.641 36.185 86.234 0.124 -0.302 2.487 C24 VH0 18 JKT N26 N26 N 0 1 Y N N 37.803 37.409 86.197 1.452 -0.917 2.412 N26 VH0 19 JKT N27 N27 N 0 1 Y N N 38.240 38.582 86.826 2.250 -1.111 3.403 N27 VH0 20 JKT N28 N28 N 0 1 Y N N 37.199 39.513 86.623 3.334 -1.672 2.996 N28 VH0 21 JKT C30 C30 C 0 1 Y N N 36.596 37.581 85.666 2.047 -1.383 1.290 C30 VH0 22 JKT C29 C29 C 0 1 Y N N 36.224 38.888 85.920 3.254 -1.860 1.673 C29 VH0 23 JKT C31 C31 C 0 1 N N N 34.923 39.467 85.425 4.300 -2.485 0.787 C31 VH0 24 JKT N32 N32 N 0 1 N N N 34.119 40.122 86.447 5.272 -1.465 0.385 N32 VH0 25 JKT O34 O34 O 0 1 N N N 32.883 41.075 84.922 6.430 -2.940 -0.803 O1 BOC 26 JKT C33 C33 C 0 1 N N N 32.944 40.551 86.022 6.305 -1.796 -0.415 C BOC 27 JKT O35 O35 O 0 1 N N N 31.741 40.345 86.843 7.198 -0.859 -0.784 O2 BOC 28 JKT C36 C36 C 0 1 N N N 30.751 41.347 87.104 8.285 -1.287 -1.646 CT BOC 29 JKT C39 C39 C 0 1 N N N 30.634 42.327 85.939 7.711 -1.844 -2.951 C1 BOC 30 JKT C37 C37 C 0 1 N N N 31.118 42.112 88.376 9.191 -0.093 -1.956 C2 BOC 31 JKT C38 C38 C 0 1 N N N 29.406 40.658 87.301 9.098 -2.374 -0.942 C3 BOC 32 JKT N7 N7 N 0 1 N N N 38.592 37.190 81.984 -1.103 3.618 0.383 N7 V8W 33 JKT C3 C3 C 0 1 N N S 38.094 38.228 81.064 -1.058 4.570 -0.737 C3 V8W 34 JKT C1 C1 C 0 1 N N R 36.647 38.728 81.243 0.148 4.268 -1.628 C1 V8W 35 JKT N2 N2 N 0 1 N N N 35.812 37.854 81.618 0.184 5.223 -2.744 N2 V8W 36 JKT C4 C4 C 0 1 N N N 38.129 37.443 79.749 -0.924 5.983 -0.132 C4 V8W 37 JKT C5 C5 C 0 1 N N N 37.832 35.999 80.115 -1.469 5.798 1.308 C5 V8W 38 JKT C6 C6 C 0 1 N N N 38.468 35.820 81.482 -0.983 4.369 1.646 C6 V8W 39 JKT OXT OXT O 0 1 N Y N 36.154 39.545 80.226 0.040 2.939 -2.143 OXT V8W 40 JKT H141 H141 H 0 0 N N N 42.298 38.447 86.450 -3.510 -2.105 1.365 HA1 CLT 41 JKT H142 H142 H 0 0 N N N 42.710 36.707 86.619 -2.932 -1.951 -0.312 HA2 CLT 42 JKT H151 H151 H 0 0 N N N 44.373 37.094 84.677 -5.652 -1.031 0.726 HB11 CLT 43 JKT H152 H152 H 0 0 N N N 44.123 38.848 84.976 -5.074 -0.876 -0.951 HB12 CLT 44 JKT H161 H161 H 0 0 N N N 46.084 38.088 86.231 -4.852 -3.342 -1.101 HG1 CLT 45 JKT H162 H162 H 0 0 N N N 44.763 38.483 87.382 -5.430 -3.496 0.575 HG2 CLT 46 JKT H18 H18 H 0 1 N N N 44.732 37.012 89.159 -6.364 -2.676 -2.880 HE1 CLT 47 JKT H22 H22 H 0 1 N N N 45.686 35.483 85.297 -7.749 -3.056 1.136 HE2 CLT 48 JKT H19 H19 H 0 1 N N N 44.803 34.720 90.108 -8.693 -2.620 -3.678 HZ1 CLT 49 JKT H21 H21 H 0 1 N N N 45.777 33.192 86.217 -10.078 -3.001 0.338 HZ2 CLT 50 JKT H20 H20 H 0 1 N N N 45.308 32.791 88.618 -10.550 -2.778 -2.068 HH CLT 51 JKT H231 H231 H 0 0 N N N 40.694 35.630 86.681 -1.308 -1.824 1.858 H231 VH0 52 JKT H232 H232 H 0 0 N N N 40.248 37.294 87.188 -0.302 -1.168 0.530 H232 VH0 53 JKT H10 H10 H 0 1 N N N 40.207 35.683 83.439 -1.856 1.913 2.287 H10 VH0 54 JKT H24 H24 H 0 1 N N N 38.289 35.461 86.983 -0.284 -0.380 3.495 H24 VH0 55 JKT H251 H251 H 0 0 N N N 37.562 35.793 84.402 0.888 1.298 1.204 H251 VH0 56 JKT H252 H252 H 0 0 N N N 38.782 34.546 84.830 0.407 1.842 2.845 H252 VH0 57 JKT H30 H30 H 0 1 N N N 36.016 36.840 85.136 1.641 -1.375 0.289 H30 VH0 58 JKT H311 H311 H 0 0 N N N 35.153 40.207 84.644 4.811 -3.279 1.331 H311 VH0 59 JKT H312 H312 H 0 0 N N N 34.327 38.650 84.992 3.823 -2.901 -0.101 H312 VH0 60 JKT H32 H32 H 0 1 N N N 34.430 40.237 87.390 5.173 -0.551 0.695 H32 VH0 61 JKT H391 H391 H 0 0 N N N 29.868 43.082 86.170 7.132 -1.069 -3.453 H11 BOC 62 JKT H392 H392 H 0 0 N N N 31.602 42.824 85.780 8.527 -2.165 -3.599 H12 BOC 63 JKT H393 H393 H 0 0 N N N 30.348 41.781 85.028 7.066 -2.694 -2.730 H13 BOC 64 JKT H371 H371 H 0 0 N N N 30.357 42.881 88.575 9.599 0.304 -1.027 H21 BOC 65 JKT H372 H372 H 0 0 N N N 31.163 41.413 89.224 10.006 -0.414 -2.604 H22 BOC 66 JKT H373 H373 H 0 0 N N N 32.099 42.593 88.245 8.612 0.682 -2.459 H23 BOC 67 JKT H381 H381 H 0 0 N N N 28.632 41.414 87.503 8.452 -3.225 -0.721 H31 BOC 68 JKT H382 H382 H 0 0 N N N 29.144 40.099 86.391 9.913 -2.696 -1.589 H32 BOC 69 JKT H383 H383 H 0 0 N N N 29.471 39.964 88.152 9.507 -1.977 -0.012 H33 BOC 70 JKT H3 H3 H 0 1 N N N 38.787 39.081 81.017 -1.977 4.499 -1.320 H3 V8W 71 JKT H61C H61C H 0 0 N N N 39.455 35.342 81.397 -1.616 3.924 2.413 H61C V8W 72 JKT H62C H62C H 0 0 N N N 37.824 35.217 82.139 0.056 4.392 1.976 H62C V8W 73 JKT H41C H41C H 0 0 N N N 37.366 37.826 79.055 0.120 6.296 -0.113 H41C V8W 74 JKT H42C H42C H 0 0 N N N 39.122 37.523 79.283 -1.531 6.699 -0.686 H42C V8W 75 JKT H21N H21N H 0 0 N N N 34.908 38.272 81.705 1.007 5.086 -3.311 H21N V8W 76 JKT H22N H22N H 0 0 N N N 35.775 37.117 80.943 -0.654 5.159 -3.302 H22N V8W 77 JKT H51C H51C H 0 0 N N N 36.747 35.825 80.164 -1.034 6.531 1.988 H51C V8W 78 JKT H52C H52C H 0 0 N N N 38.281 35.311 79.383 -2.557 5.851 1.324 H52C V8W 79 JKT HOXT HOXT H 0 0 N N N 35.261 39.799 80.428 0.772 2.679 -2.718 HOXT V8W 80 JKT H1C H1C H 0 1 N N N 36.742 39.413 82.098 1.064 4.358 -1.044 H1C V8W 81 # 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 JKT O13 C12 DOUB N N 1 JKT C12 C14 SING N N 2 JKT C12 N11 SING N N 3 JKT C14 C15 SING N N 4 JKT C15 C16 SING N N 5 JKT C16 C17 SING N N 6 JKT C17 C18 SING Y N 7 JKT C17 C22 DOUB Y N 8 JKT C18 C19 DOUB Y N 9 JKT C19 C20 SING Y N 10 JKT C20 C21 DOUB Y N 11 JKT C21 C22 SING Y N 12 JKT N11 C23 SING N N 13 JKT N11 C10 SING N N 14 JKT C23 C24 SING N N 15 JKT C10 C8 SING N N 16 JKT C10 C25 SING N N 17 JKT C8 O9 DOUB N N 18 JKT C8 N7 SING N N 19 JKT N7 C3 SING N N 20 JKT N7 C6 SING N N 21 JKT C3 C1 SING N N 22 JKT C3 C4 SING N N 23 JKT C1 N2 SING N N 24 JKT C1 OXT SING N N 25 JKT C4 C5 SING N N 26 JKT C5 C6 SING N N 27 JKT C25 C24 SING N N 28 JKT C24 N26 SING N N 29 JKT N26 N27 SING Y N 30 JKT N26 C30 SING Y N 31 JKT N27 N28 DOUB Y N 32 JKT N28 C29 SING Y N 33 JKT C30 C29 DOUB Y N 34 JKT C29 C31 SING N N 35 JKT C31 N32 SING N N 36 JKT N32 C33 SING N N 37 JKT C33 O34 DOUB N N 38 JKT C33 O35 SING N N 39 JKT O35 C36 SING N N 40 JKT C36 C39 SING N N 41 JKT C36 C37 SING N N 42 JKT C36 C38 SING N N 43 JKT C14 H141 SING N N 44 JKT C14 H142 SING N N 45 JKT C15 H151 SING N N 46 JKT C15 H152 SING N N 47 JKT C16 H161 SING N N 48 JKT C16 H162 SING N N 49 JKT C18 H18 SING N N 50 JKT C22 H22 SING N N 51 JKT C19 H19 SING N N 52 JKT C20 H20 SING N N 53 JKT C21 H21 SING N N 54 JKT C23 H231 SING N N 55 JKT C23 H232 SING N N 56 JKT C10 H10 SING N N 57 JKT C24 H24 SING N N 58 JKT C25 H251 SING N N 59 JKT C25 H252 SING N N 60 JKT C3 H3 SING N N 61 JKT C6 H61C SING N N 62 JKT C6 H62C SING N N 63 JKT C4 H41C SING N N 64 JKT C4 H42C SING N N 65 JKT N2 H21N SING N N 66 JKT N2 H22N SING N N 67 JKT C5 H51C SING N N 68 JKT C5 H52C SING N N 69 JKT C30 H30 SING N N 70 JKT C31 H311 SING N N 71 JKT C31 H312 SING N N 72 JKT N32 H32 SING N N 73 JKT C39 H391 SING N N 74 JKT C39 H392 SING N N 75 JKT C39 H393 SING N N 76 JKT C37 H371 SING N N 77 JKT C37 H372 SING N N 78 JKT C37 H373 SING N N 79 JKT C38 H381 SING N N 80 JKT C38 H382 SING N N 81 JKT C38 H383 SING N N 82 JKT OXT HOXT SING N N 83 JKT C1 H1C SING N N 84 # 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 JKT SMILES ACDLabs 12.01 "O=C(OC(C)(C)C)NCc1nnn(c1)C4CN(C(=O)CCCc2ccccc2)C(C(=O)N3C(C(O)N)CCC3)C4" JKT InChI InChI 1.03 "InChI=1S/C28H41N7O5/c1-28(2,3)40-27(39)30-16-20-17-35(32-31-20)21-15-23(26(38)33-14-8-12-22(33)25(29)37)34(18-21)24(36)13-7-11-19-9-5-4-6-10-19/h4-6,9-10,17,21-23,25,37H,7-8,11-16,18,29H2,1-3H3,(H,30,39)/t21-,22-,23-,25+/m0/s1" JKT InChIKey InChI 1.03 MVZCEONBTBQGTK-KELBGUDLSA-N JKT SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)NCc1cn(nn1)[C@H]2C[C@H](N(C2)C(=O)CCCc3ccccc3)C(=O)N4CCC[C@H]4[C@H](N)O" JKT SMILES CACTVS 3.385 "CC(C)(C)OC(=O)NCc1cn(nn1)[CH]2C[CH](N(C2)C(=O)CCCc3ccccc3)C(=O)N4CCC[CH]4[CH](N)O" JKT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)OC(=O)NCc1cn(nn1)[C@H]2C[C@H](N(C2)C(=O)CCCc3ccccc3)C(=O)N4CCC[C@H]4[C@H](N)O" JKT SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(C)OC(=O)NCc1cn(nn1)C2CC(N(C2)C(=O)CCCc3ccccc3)C(=O)N4CCCC4C(N)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 JKT "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl ({1-[(3S,5S)-5-({(2S)-2-[(R)-amino(hydroxy)methyl]pyrrolidin-1-yl}carbonyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}methyl)carbamate" JKT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-[(R)-azanyl(oxidanyl)methyl]pyrrolidin-1-yl]carbonyl-1-(4-phenylbutanoyl)pyrrolidin-3-yl]-1,2,3-triazol-4-yl]methyl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JKT "Create component" 2012-10-01 EBI JKT "Modify subcomponent list" 2013-03-13 EBI JKT "Modify descriptor" 2014-09-05 RCSB #