data_NOW # _chem_comp.id NOW _chem_comp.name "Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[(2Z)-2-iminoethyl]-3-methyl-L-phenylalaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H29 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-22 _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 383.487 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NOW _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 3HHA _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 NOW O18 O18 O 0 1 N N N 56.413 -43.694 -23.007 -0.092 -1.125 1.905 O18 NOW 1 NOW C17 C17 C 0 1 N N N 56.610 -43.931 -24.190 0.420 -0.777 0.858 C17 NOW 2 NOW C19 C19 C 0 1 Y N N 56.696 -45.334 -24.655 1.882 -0.827 0.701 C19 NOW 3 NOW N23 N23 N 0 1 Y N N 57.352 -46.347 -24.084 2.800 -1.137 1.664 N23 NOW 4 NOW C24 C24 C 0 1 N N N 58.146 -46.236 -22.863 2.483 -1.484 3.052 C24 NOW 5 NOW N22 N22 N 0 1 Y N N 57.210 -47.437 -24.723 3.983 -1.080 1.167 N22 NOW 6 NOW C21 C21 C 0 1 Y N N 56.443 -47.203 -25.800 3.943 -0.745 -0.097 C21 NOW 7 NOW C25 C25 C 0 1 N N N 56.048 -48.282 -26.791 5.131 -0.579 -1.009 C25 NOW 8 NOW C28 C28 C 0 1 N N N 55.632 -47.617 -28.106 6.364 -1.214 -0.361 C28 NOW 9 NOW C27 C27 C 0 1 N N N 57.240 -49.218 -27.035 4.848 -1.267 -2.346 C27 NOW 10 NOW C26 C26 C 0 1 N N N 54.861 -49.070 -26.214 5.389 0.910 -1.246 C26 NOW 11 NOW C20 C20 C 0 1 Y N N 56.096 -45.866 -25.769 2.603 -0.573 -0.453 C20 NOW 12 NOW N16 N16 N 0 1 N N N 56.752 -42.878 -25.061 -0.353 -0.352 -0.161 N16 NOW 13 NOW C9 C9 C 0 1 N N S 56.663 -41.471 -24.664 -1.798 -0.202 0.028 C9 NOW 14 NOW C10 C10 C 0 1 N N N 55.570 -40.822 -25.468 -2.474 -1.529 -0.203 C10 NOW 15 NOW N12 N12 N 0 1 N N N 54.876 -39.774 -24.905 -3.813 -1.633 -0.083 N12 NOW 16 NOW C13 C13 C 0 1 N N N 53.775 -39.060 -25.562 -4.471 -2.922 -0.307 C13 NOW 17 NOW C14 C14 C 0 1 N N N 54.088 -37.609 -25.780 -5.957 -2.769 -0.112 C14 NOW 18 NOW N15 N15 N 0 1 N N N 53.374 -36.827 -26.513 -6.764 -3.118 -1.042 N15 NOW 19 NOW O11 O11 O 0 1 N N N 55.300 -41.212 -26.595 -1.815 -2.503 -0.497 O11 NOW 20 NOW C8 C8 C 0 1 N N N 58.011 -40.779 -24.907 -2.339 0.826 -0.967 C8 NOW 21 NOW C5 C5 C 0 1 Y N N 59.202 -41.553 -24.354 -1.754 2.180 -0.657 C5 NOW 22 NOW C3 C3 C 0 1 Y N N 59.179 -42.003 -23.031 -0.569 2.573 -1.250 C3 NOW 23 NOW C1 C1 C 0 1 Y N N 60.243 -42.725 -22.517 -0.033 3.815 -0.966 C1 NOW 24 NOW C6 C6 C 0 1 Y N N 60.316 -41.829 -25.142 -2.406 3.032 0.215 C6 NOW 25 NOW C4 C4 C 0 1 Y N N 61.392 -42.535 -24.620 -1.870 4.274 0.499 C4 NOW 26 NOW C7 C7 C 0 1 N N N 62.604 -42.828 -25.473 -2.581 5.202 1.450 C7 NOW 27 NOW C2 C2 C 0 1 Y N N 61.359 -42.977 -23.304 -0.682 4.665 -0.089 C2 NOW 28 NOW H24 H24 H 0 1 N N N 59.215 -46.208 -23.121 2.409 -2.567 3.148 H24 NOW 29 NOW H24A H24A H 0 0 N N N 57.873 -45.313 -22.331 3.271 -1.114 3.708 H24A NOW 30 NOW H24B H24B H 0 0 N N N 57.948 -47.104 -22.217 1.533 -1.028 3.332 H24B NOW 31 NOW H28 H28 H 0 1 N N N 55.532 -46.532 -27.953 6.180 -2.275 -0.192 H28 NOW 32 NOW H28A H28A H 0 0 N N N 56.397 -47.810 -28.873 7.223 -1.094 -1.021 H28A NOW 33 NOW H28B H28B H 0 0 N N N 54.668 -48.031 -28.437 6.566 -0.724 0.591 H28B NOW 34 NOW H27 H27 H 0 1 N N N 57.317 -49.442 -28.109 3.970 -0.815 -2.808 H27 NOW 35 NOW H27A H27A H 0 0 N N N 58.165 -48.730 -26.695 5.707 -1.147 -3.006 H27A NOW 36 NOW H27B H27B H 0 0 N N N 57.092 -50.153 -26.476 4.664 -2.328 -2.178 H27B NOW 37 NOW H26 H26 H 0 1 N N N 55.031 -49.258 -25.144 5.591 1.400 -0.293 H26 NOW 38 NOW H26A H26A H 0 0 N N N 53.937 -48.487 -26.342 6.248 1.030 -1.905 H26A NOW 39 NOW H26B H26B H 0 0 N N N 54.766 -50.029 -26.744 4.511 1.362 -1.707 H26B NOW 40 NOW H20 H20 H 0 1 N N N 55.475 -45.343 -26.481 2.213 -0.296 -1.421 H20 NOW 41 NOW HN16 HN16 H 0 0 N N N 56.927 -43.085 -26.024 0.048 -0.144 -1.020 HN16 NOW 42 NOW H9 H9 H 0 1 N N N 56.427 -41.384 -23.593 -1.998 0.135 1.045 H9 NOW 43 NOW HN12 HN12 H 0 0 N N N 55.140 -39.480 -23.987 -4.341 -0.854 0.152 HN12 NOW 44 NOW H13 H13 H 0 1 N N N 53.588 -39.528 -26.540 -4.271 -3.260 -1.324 H13 NOW 45 NOW H13A H13A H 0 0 N N N 52.893 -39.121 -24.907 -4.085 -3.655 0.401 H13A NOW 46 NOW H14 H14 H 0 1 N N N 54.961 -37.197 -25.295 -6.342 -2.364 0.812 H14 NOW 47 NOW HN15 HN15 H 0 0 N N N 53.770 -35.909 -26.513 -7.720 -3.020 -0.917 HN15 NOW 48 NOW H8 H8 H 0 1 N N N 58.149 -40.669 -25.993 -2.061 0.534 -1.979 H8 NOW 49 NOW H8A H8A H 0 1 N N N 57.980 -39.813 -24.383 -3.425 0.873 -0.887 H8A NOW 50 NOW H3 H3 H 0 1 N N N 58.326 -41.786 -22.405 -0.062 1.910 -1.935 H3 NOW 51 NOW H1 H1 H 0 1 N N N 60.205 -43.093 -21.502 0.894 4.122 -1.429 H1 NOW 52 NOW H6 H6 H 0 1 N N N 60.344 -41.491 -26.167 -3.335 2.727 0.675 H6 NOW 53 NOW H7 H7 H 0 1 N N N 62.302 -42.899 -26.528 -2.230 5.021 2.466 H7 NOW 54 NOW H7A H7A H 0 1 N N N 63.339 -42.018 -25.356 -2.372 6.236 1.173 H7A NOW 55 NOW H7B H7B H 0 1 N N N 63.054 -43.780 -25.156 -3.655 5.022 1.399 H7B NOW 56 NOW H2 H2 H 0 1 N N N 62.200 -43.516 -22.893 -0.263 5.635 0.133 H2 NOW 57 # 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 NOW C17 O18 DOUB N N 1 NOW N16 C17 SING N N 2 NOW C19 C17 SING N N 3 NOW C20 C19 DOUB Y N 4 NOW C19 N23 SING Y N 5 NOW N22 N23 SING Y N 6 NOW N23 C24 SING N N 7 NOW C24 H24 SING N N 8 NOW C24 H24A SING N N 9 NOW C24 H24B SING N N 10 NOW C21 N22 DOUB Y N 11 NOW C25 C21 SING N N 12 NOW C21 C20 SING Y N 13 NOW C28 C25 SING N N 14 NOW C27 C25 SING N N 15 NOW C25 C26 SING N N 16 NOW C28 H28 SING N N 17 NOW C28 H28A SING N N 18 NOW C28 H28B SING N N 19 NOW C27 H27 SING N N 20 NOW C27 H27A SING N N 21 NOW C27 H27B SING N N 22 NOW C26 H26 SING N N 23 NOW C26 H26A SING N N 24 NOW C26 H26B SING N N 25 NOW C20 H20 SING N N 26 NOW N16 C9 SING N N 27 NOW N16 HN16 SING N N 28 NOW C10 C9 SING N N 29 NOW C8 C9 SING N N 30 NOW C9 H9 SING N N 31 NOW O11 C10 DOUB N N 32 NOW C10 N12 SING N N 33 NOW C13 N12 SING N N 34 NOW N12 HN12 SING N N 35 NOW C14 C13 SING N N 36 NOW C13 H13 SING N N 37 NOW C13 H13A SING N N 38 NOW N15 C14 DOUB N N 39 NOW C14 H14 SING N N 40 NOW N15 HN15 SING N N 41 NOW C8 C5 SING N N 42 NOW C8 H8 SING N N 43 NOW C8 H8A SING N N 44 NOW C6 C5 DOUB Y N 45 NOW C5 C3 SING Y N 46 NOW C3 C1 DOUB Y N 47 NOW C3 H3 SING N N 48 NOW C2 C1 SING Y N 49 NOW C1 H1 SING N N 50 NOW C6 C4 SING Y N 51 NOW C6 H6 SING N N 52 NOW C7 C4 SING N N 53 NOW C4 C2 DOUB Y N 54 NOW C7 H7 SING N N 55 NOW C7 H7A SING N N 56 NOW C7 H7B SING N N 57 NOW C2 H2 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 NOW SMILES ACDLabs 10.04 "O=C(c1cc(nn1C)C(C)(C)C)NC(C(=O)NCC=[N@H])Cc2cccc(c2)C" NOW SMILES_CANONICAL CACTVS 3.341 "Cn1nc(cc1C(=O)N[C@@H](Cc2cccc(C)c2)C(=O)NCC=N)C(C)(C)C" NOW SMILES CACTVS 3.341 "Cn1nc(cc1C(=O)N[CH](Cc2cccc(C)c2)C(=O)NCC=N)C(C)(C)C" NOW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C\CNC(=O)[C@H](Cc1cccc(c1)C)NC(=O)c2cc(nn2C)C(C)(C)C" NOW SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=CCNC(=O)C(Cc1cccc(c1)C)NC(=O)c2cc(nn2C)C(C)(C)C" NOW InChI InChI 1.03 "InChI=1S/C21H29N5O2/c1-14-7-6-8-15(11-14)12-16(19(27)23-10-9-22)24-20(28)17-13-18(21(2,3)4)25-26(17)5/h6-9,11,13,16,22H,10,12H2,1-5H3,(H,23,27)(H,24,28)/b22-9+/t16-/m0/s1" NOW InChIKey InChI 1.03 TVOGNNSPACVESK-QPCOYWRUSA-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 NOW "SYSTEMATIC NAME" ACDLabs 10.04 "Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[(2Z)-2-iminoethyl]-3-methyl-L-phenylalaninamide" NOW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-tert-butyl-N-[(2S)-1-(2-iminoethylamino)-3-(3-methylphenyl)-1-oxo-propan-2-yl]-2-methyl-pyrazole-3-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 NOW "Create component" 2009-05-22 RCSB NOW "Modify aromatic_flag" 2011-06-04 RCSB NOW "Modify descriptor" 2011-06-04 RCSB #