data_NBL # _chem_comp.id NBL _chem_comp.name "N2-[(BENZYLOXY)CARBONYL]-N1-[(3S)-1-CYANOPYRROLIDIN-3-YL]-L-LEUCINAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H26 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-01-31 _chem_comp.pdbx_modified_date 2011-06-04 _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 358.435 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NBL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1YK7 _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 NBL C1 C1 C 0 1 N N N 75.631 -127.722 35.302 -2.065 2.793 1.785 C1 NBL 1 NBL C2 C2 C 0 1 N N N 75.927 -128.357 33.936 -1.951 2.993 0.273 C2 NBL 2 NBL C3 C3 C 0 1 N N N 77.109 -129.303 34.055 -2.044 4.485 -0.053 C3 NBL 3 NBL C4 C4 C 0 1 N N N 74.722 -129.126 33.477 -0.608 2.448 -0.215 C4 NBL 4 NBL C5 C5 C 0 1 N N S 73.675 -128.151 32.937 -0.572 0.930 -0.020 C5 NBL 5 NBL N6 N6 N 0 1 N N N 72.484 -128.939 32.495 0.746 0.419 -0.405 N6 NBL 6 NBL C7 C7 C 0 1 N N N 71.604 -128.493 31.526 1.744 0.380 0.500 C7 NBL 7 NBL O8 O8 O 0 1 N N N 71.375 -127.292 31.378 1.528 0.681 1.657 O8 NBL 8 NBL O9 O9 O 0 1 N N N 70.993 -129.378 30.759 2.981 0.009 0.121 O9 NBL 9 NBL C10 C10 C 0 1 N N N 69.765 -128.906 30.237 4.057 -0.033 1.095 C10 NBL 10 NBL C11 C11 C 0 1 Y N N 68.857 -130.086 29.987 5.329 -0.477 0.420 C11 NBL 11 NBL C12 C12 C 0 1 Y N N 69.398 -131.309 29.586 6.180 0.460 -0.136 C12 NBL 12 NBL C13 C13 C 0 1 Y N N 68.567 -132.393 29.361 7.347 0.052 -0.755 C13 NBL 13 NBL C14 C14 C 0 1 Y N N 67.188 -132.266 29.535 7.663 -1.292 -0.818 C14 NBL 14 NBL C15 C15 C 0 1 Y N N 66.648 -131.053 29.931 6.813 -2.229 -0.261 C15 NBL 15 NBL C16 C16 C 0 1 Y N N 67.483 -129.959 30.159 5.648 -1.821 0.362 C16 NBL 16 NBL C17 C17 C 0 1 N N N 74.302 -127.317 31.765 -1.631 0.289 -0.879 C17 NBL 17 NBL O18 O18 O 0 1 N N N 74.835 -127.891 30.815 -1.331 -0.200 -1.948 O18 NBL 18 NBL N19 N19 N 0 1 N N N 74.205 -125.948 31.799 -2.911 0.257 -0.459 N19 NBL 19 NBL C20 C20 C 0 1 N N R 75.325 -125.029 31.440 -3.936 -0.391 -1.282 C20 NBL 20 NBL C21 C21 C 0 1 N N N 75.019 -124.275 30.168 -5.331 0.176 -0.946 C21 NBL 21 NBL C22 C22 C 0 1 N N N 76.371 -124.116 29.446 -6.140 -1.036 -0.434 C22 NBL 22 NBL N23 N23 N 0 1 N N N 77.386 -124.771 30.302 -5.117 -1.990 0.052 N23 NBL 23 NBL C24 C24 C 0 1 N N N 76.672 -125.701 31.217 -4.022 -1.895 -0.946 C24 NBL 24 NBL C25 C25 C 0 1 N N N 78.367 -125.410 29.500 -5.168 -2.773 1.157 C25 NBL 25 NBL N26 N26 N 0 1 N N N 78.903 -124.721 28.487 -5.211 -3.429 2.083 N26 NBL 26 NBL H11 1H1 H 0 1 N N N 76.528 -127.220 35.735 -2.971 3.278 2.149 H11 NBL 27 NBL H12A 2H1 H 0 0 N N N 74.763 -127.027 35.215 -2.108 1.727 2.009 H12A NBL 28 NBL H13A 3H1 H 0 0 N N N 75.476 -128.489 36.097 -1.196 3.232 2.276 H13A NBL 29 NBL H2 H2 H 0 1 N N N 76.168 -127.555 33.200 -2.762 2.461 -0.226 H2 NBL 30 NBL H31 1H3 H 0 1 N N N 76.954 -130.070 34.850 -1.234 5.017 0.446 H31 NBL 31 NBL H32 2H3 H 0 1 N N N 77.324 -129.764 33.063 -1.963 4.628 -1.130 H32 NBL 32 NBL H33 3H3 H 0 1 N N N 78.006 -128.801 34.488 -3.001 4.874 0.294 H33 NBL 33 NBL H41 1H4 H 0 1 N N N 74.312 -129.786 34.277 -0.483 2.681 -1.272 H41 NBL 34 NBL H42 2H4 H 0 1 N N N 74.983 -129.918 32.737 0.200 2.906 0.356 H42 NBL 35 NBL H5 H5 H 0 1 N N N 73.348 -127.430 33.722 -0.762 0.694 1.028 H5 NBL 36 NBL HN6 HN6 H 0 1 N N N 72.254 -129.853 32.885 0.899 0.108 -1.311 HN6 NBL 37 NBL H101 1H10 H 0 0 N N N 69.903 -128.275 29.328 4.200 0.960 1.522 H101 NBL 38 NBL H102 2H10 H 0 0 N N N 69.292 -128.136 30.890 3.802 -0.736 1.888 H102 NBL 39 NBL H12 H12 H 0 1 N N N 70.487 -131.419 29.446 5.933 1.510 -0.087 H12 NBL 40 NBL H13 H13 H 0 1 N N N 69.003 -133.355 29.044 8.011 0.784 -1.190 H13 NBL 41 NBL H14 H14 H 0 1 N N N 66.522 -133.128 29.359 8.575 -1.610 -1.303 H14 NBL 42 NBL H15 H15 H 0 1 N N N 65.557 -130.959 30.064 7.060 -3.279 -0.311 H15 NBL 43 NBL H16 H16 H 0 1 N N N 67.056 -128.992 30.476 4.984 -2.553 0.797 H16 NBL 44 NBL H19 H19 H 0 1 N N N 73.289 -125.609 32.095 -3.155 0.663 0.387 H19 NBL 45 NBL H20 H20 H 0 1 N N N 75.406 -124.364 32.332 -3.715 -0.251 -2.340 H20 NBL 46 NBL H211 1H21 H 0 0 N N N 74.485 -123.311 30.337 -5.254 0.936 -0.168 H211 NBL 47 NBL H212 2H21 H 0 0 N N N 74.231 -124.754 29.542 -5.796 0.592 -1.839 H212 NBL 48 NBL H221 1H22 H 0 0 N N N 76.618 -123.057 29.201 -6.798 -0.736 0.382 H221 NBL 49 NBL H222 2H22 H 0 0 N N N 76.361 -124.502 28.400 -6.717 -1.478 -1.246 H222 NBL 50 NBL H241 1H24 H 0 0 N N N 76.606 -126.750 30.846 -4.269 -2.472 -1.837 H241 NBL 51 NBL H242 2H24 H 0 0 N N N 77.227 -125.940 32.154 -3.084 -2.244 -0.515 H242 NBL 52 # 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 NBL C1 C2 SING N N 1 NBL C1 H11 SING N N 2 NBL C1 H12A SING N N 3 NBL C1 H13A SING N N 4 NBL C2 C3 SING N N 5 NBL C2 C4 SING N N 6 NBL C2 H2 SING N N 7 NBL C3 H31 SING N N 8 NBL C3 H32 SING N N 9 NBL C3 H33 SING N N 10 NBL C4 C5 SING N N 11 NBL C4 H41 SING N N 12 NBL C4 H42 SING N N 13 NBL C5 N6 SING N N 14 NBL C5 C17 SING N N 15 NBL C5 H5 SING N N 16 NBL N6 C7 SING N N 17 NBL N6 HN6 SING N N 18 NBL C7 O8 DOUB N N 19 NBL C7 O9 SING N N 20 NBL O9 C10 SING N N 21 NBL C10 C11 SING N N 22 NBL C10 H101 SING N N 23 NBL C10 H102 SING N N 24 NBL C11 C12 DOUB Y N 25 NBL C11 C16 SING Y N 26 NBL C12 C13 SING Y N 27 NBL C12 H12 SING N N 28 NBL C13 C14 DOUB Y N 29 NBL C13 H13 SING N N 30 NBL C14 C15 SING Y N 31 NBL C14 H14 SING N N 32 NBL C15 C16 DOUB Y N 33 NBL C15 H15 SING N N 34 NBL C16 H16 SING N N 35 NBL C17 O18 DOUB N N 36 NBL C17 N19 SING N N 37 NBL N19 C20 SING N N 38 NBL N19 H19 SING N N 39 NBL C20 C21 SING N N 40 NBL C20 C24 SING N N 41 NBL C20 H20 SING N N 42 NBL C21 C22 SING N N 43 NBL C21 H211 SING N N 44 NBL C21 H212 SING N N 45 NBL C22 N23 SING N N 46 NBL C22 H221 SING N N 47 NBL C22 H222 SING N N 48 NBL N23 C24 SING N N 49 NBL N23 C25 SING N N 50 NBL C24 H241 SING N N 51 NBL C24 H242 SING N N 52 NBL C25 N26 TRIP N N 53 # 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 NBL SMILES ACDLabs 10.04 "N#CN2CCC(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)C2" NBL SMILES_CANONICAL CACTVS 3.341 "CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]2CCN(C2)C#N" NBL SMILES CACTVS 3.341 "CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH]2CCN(C2)C#N" NBL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H](C(=O)N[C@@H]1CCN(C1)C#N)NC(=O)OCc2ccccc2" NBL SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C(=O)NC1CCN(C1)C#N)NC(=O)OCc2ccccc2" NBL InChI InChI 1.03 "InChI=1S/C19H26N4O3/c1-14(2)10-17(18(24)21-16-8-9-23(11-16)13-20)22-19(25)26-12-15-6-4-3-5-7-15/h3-7,14,16-17H,8-12H2,1-2H3,(H,21,24)(H,22,25)/t16-,17+/m1/s1" NBL InChIKey InChI 1.03 IMTUSTXBVIALBC-SJORKVTESA-N # 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 NBL "SYSTEMATIC NAME" ACDLabs 10.04 "N~2~-[(benzyloxy)carbonyl]-N-[(3R)-1-cyanopyrrolidin-3-yl]-L-leucinamide" NBL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl N-[(2S)-1-[[(3R)-1-cyanopyrrolidin-3-yl]amino]-4-methyl-1-oxo-pentan-2-yl]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 NBL "Create component" 2005-01-31 RCSB NBL "Modify descriptor" 2011-06-04 RCSB #