data_P3N # _chem_comp.id P3N _chem_comp.name "N-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-({(2S)-1-[(4-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide" _chem_comp.type PEPTIDE-LIKE _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H38 N6 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-21 _chem_comp.pdbx_modified_date 2012-06-08 _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 586.681 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P3N _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 3SDK _chem_comp.pdbx_subcomponent_list "02J 02O HPE 02N" _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 P3N C32 C32 C 0 1 Y N N 13.076 -136.870 24.370 -5.959 -1.873 0.640 C4 02J 1 P3N C28 C28 C 0 1 Y N N 13.125 -135.994 25.379 -6.425 -2.527 1.729 C5 02J 2 P3N C35 C35 C 0 1 N N N 14.010 -136.121 26.626 -7.786 -3.156 1.887 C6 02J 3 P3N O29 O29 O 0 1 Y N N 12.261 -134.957 25.140 -5.440 -2.512 2.637 O1 02J 4 P3N N30 N30 N 0 1 Y N N 11.660 -135.244 23.889 -4.461 -1.932 2.229 N2 02J 5 P3N C31 C31 C 0 1 Y N N 12.191 -136.395 23.477 -4.641 -1.486 1.011 C3 02J 6 P3N C33 C33 C 0 1 N N N 11.811 -137.092 22.166 -3.668 -0.731 0.185 C41 02J 7 P3N O34 O34 O 0 1 N N N 12.384 -138.127 21.822 -3.970 -0.377 -0.938 O42 02J 8 P3N C5 C5 C 0 1 N N N 11.131 -136.710 18.999 -0.087 -0.010 0.322 C 02O 9 P3N C41 C41 C 0 1 N N N 6.328 -137.189 25.245 -6.876 3.723 0.504 C41 02O 10 P3N C40 C40 C 0 1 N N N 6.991 -138.347 24.506 -6.646 2.659 -0.571 C40 02O 11 P3N C42 C42 C 0 1 N N N 6.064 -139.566 24.564 -7.223 1.324 -0.098 C42 02O 12 P3N C43 C43 C 0 1 N N N 8.339 -138.715 25.133 -7.340 3.085 -1.866 C43 02O 13 P3N C37 C37 C 0 1 Y N N 7.197 -137.957 23.021 -5.167 2.508 -0.819 C37 02O 14 P3N N36 N36 N 0 1 Y N N 8.240 -137.299 22.494 -4.241 2.147 0.086 N36 02O 15 P3N N38 N38 N 0 1 Y N N 6.324 -138.258 22.063 -4.554 2.697 -1.949 N38 02O 16 P3N O39 O39 O 0 1 Y N N 6.848 -137.757 20.850 -3.365 2.494 -1.821 O39 02O 17 P3N C1 C1 C 0 1 Y N N 8.027 -137.170 21.168 -3.099 2.143 -0.559 C1 02O 18 P3N C2 C2 C 0 1 N N N 8.884 -136.519 20.083 -1.746 1.807 0.013 CB 02O 19 P3N C3 C3 C 0 1 N N S 10.290 -137.053 20.222 -1.487 0.306 -0.137 CA 02O 20 P3N N4 N4 N 0 1 N N N 10.839 -136.502 21.472 -2.448 -0.439 0.679 N 02O 21 P3N O6 O6 O 0 1 N N N 11.821 -135.697 18.966 0.090 -0.782 1.240 O 02O 22 P3N N8 N8 N 0 1 N N N 11.066 -137.601 18.011 0.969 0.561 -0.292 N HPE 23 P3N C7 C7 C 0 1 N N S 11.821 -137.464 16.752 2.330 0.253 0.154 CA HPE 24 P3N C10 C10 C 0 1 N N N 10.853 -137.200 15.611 3.247 1.392 -0.210 C HPE 25 P3N O14 O14 O 0 1 N N N 9.724 -137.675 15.618 2.807 2.365 -0.785 O HPE 26 P3N C9 C9 C 0 1 N N N 12.550 -138.761 16.437 2.813 -1.028 -0.528 CB HPE 27 P3N C12 C12 C 0 1 N N N 13.399 -139.226 17.601 1.957 -2.208 -0.062 CG HPE 28 P3N C13 C13 C 0 1 Y N N 14.645 -138.362 17.733 2.433 -3.470 -0.734 CD HPE 29 P3N C23 C23 C 0 1 Y N N 15.512 -138.209 16.651 1.894 -3.852 -1.948 CE1 HPE 30 P3N C27 C27 C 0 1 Y N N 14.914 -137.723 18.937 3.412 -4.243 -0.139 CE2 HPE 31 P3N C24 C24 C 0 1 Y N N 16.662 -137.426 16.769 2.335 -5.007 -2.567 CZ1 HPE 32 P3N C26 C26 C 0 1 Y N N 16.059 -136.930 19.058 3.849 -5.401 -0.755 CZ2 HPE 33 P3N C25 C25 C 0 1 Y N N 16.933 -136.786 17.974 3.314 -5.780 -1.972 CH HPE 34 P3N C15 C15 C 0 1 N N N 10.526 -136.150 13.448 5.448 2.437 -0.249 C20 02N 35 P3N C16 C16 C 0 1 Y N N 9.804 -134.812 13.622 6.848 2.121 0.210 C21 02N 36 P3N C17 C17 C 0 1 Y N N 8.662 -134.712 14.408 7.262 2.495 1.474 C22 02N 37 P3N C19 C19 C 0 1 Y N N 8.531 -132.362 13.874 9.415 1.535 1.053 C24 02N 38 P3N C21 C21 C 0 1 Y N N 10.299 -133.693 12.962 7.718 1.456 -0.634 C26 02N 39 P3N N11 N11 N 0 1 N N N 11.334 -136.465 14.621 4.556 1.330 0.104 N16 02N 40 P3N C18 C18 C 0 1 Y N N 8.031 -133.478 14.535 8.547 2.205 1.895 C23 02N 41 P3N C22 C22 C 0 1 N N N 7.845 -131.007 14.005 10.811 1.208 1.517 C27 02N 42 P3N C20 C20 C 0 1 Y N N 9.666 -132.464 13.091 8.999 1.155 -0.209 C25 02N 43 P3N H32 H32 H 0 1 N N N 13.641 -137.787 24.288 -6.469 -1.688 -0.294 H4 02J 44 P3N H35 H35 H 0 1 N N N 13.840 -135.258 27.286 -7.748 -4.192 1.550 H6 02J 45 P3N H35A H35A H 0 0 N N N 13.757 -137.048 27.162 -8.081 -3.126 2.935 H6A 02J 46 P3N H35B H35B H 0 0 N N N 15.067 -136.149 26.324 -8.512 -2.606 1.288 H6B 02J 47 P3N H41 H41 H 0 1 N N N 6.180 -137.463 26.300 -6.381 3.420 1.427 H41 02O 48 P3N H41A H41A H 0 0 N N N 6.972 -136.299 25.184 -6.465 4.675 0.168 H41A 02O 49 P3N H41B H41B H 0 0 N N N 5.354 -136.970 24.784 -7.945 3.833 0.684 H41B 02O 50 P3N H42 H42 H 0 1 N N N 6.532 -140.409 24.034 -8.292 1.433 0.082 H42 02O 51 P3N H42A H42A H 0 0 N N N 5.890 -139.845 25.614 -7.059 0.566 -0.864 H42A 02O 52 P3N H42B H42B H 0 0 N N N 5.104 -139.320 24.086 -6.728 1.020 0.825 H42B 02O 53 P3N H43 H43 H 0 1 N N N 8.787 -139.551 24.576 -6.929 4.036 -2.203 H43 02O 54 P3N H43A H43A H 0 0 N N N 9.012 -137.846 25.092 -7.176 2.327 -2.632 H43A 02O 55 P3N H43B H43B H 0 0 N N N 8.187 -139.012 26.181 -8.409 3.194 -1.686 H43B 02O 56 P3N H2 H2 H 0 1 N N N 8.484 -136.766 19.088 -0.977 2.364 -0.523 HB1 02O 57 P3N H2A H2A H 0 1 N N N 8.882 -135.426 20.207 -1.721 2.076 1.069 HB2 02O 58 P3N H3 H3 H 0 1 N N N 10.297 -138.152 20.275 -1.600 0.021 -1.183 HA 02O 59 P3N HN4 HN4 H 0 1 N N N 10.463 -135.642 21.817 -2.207 -0.722 1.575 H 02O 60 P3N HN8 HN8 H 0 1 N N N 10.477 -138.401 18.129 0.827 1.175 -1.029 H HPE 61 P3N H7 H7 H 0 1 N N N 12.538 -136.637 16.864 2.335 0.113 1.235 HA HPE 62 P3N H9 H9 H 0 1 N N N 11.805 -139.538 16.211 2.724 -0.920 -1.609 HB2 HPE 63 P3N H9A H9A H 0 1 N N N 13.203 -138.596 15.568 3.855 -1.209 -0.266 HB3 HPE 64 P3N H12 H12 H 0 1 N N N 13.701 -140.270 17.432 0.915 -2.027 -0.324 HG2 HPE 65 P3N H12A H12A H 0 0 N N N 12.811 -139.153 18.528 2.046 -2.316 1.019 HG3 HPE 66 P3N H23 H23 H 0 1 N N N 15.292 -138.700 15.715 1.129 -3.248 -2.413 HE1 HPE 67 P3N H27 H27 H 0 1 N N N 14.242 -137.838 19.775 3.837 -3.943 0.808 HE2 HPE 68 P3N H24 H24 H 0 1 N N N 17.336 -137.318 15.932 1.917 -5.302 -3.519 HZ1 HPE 69 P3N H26 H26 H 0 1 N N N 16.270 -136.427 19.990 4.614 -6.005 -0.290 HZ2 HPE 70 P3N H25 H25 H 0 1 N N N 17.819 -136.177 18.073 3.662 -6.679 -2.458 HH HPE 71 P3N H15 H15 H 0 1 N N N 9.778 -136.944 13.306 5.443 2.577 -1.330 H20 02N 72 P3N H15A H15A H 0 0 N N N 11.183 -136.090 12.567 5.104 3.350 0.237 H20A 02N 73 P3N H17 H17 H 0 1 N N N 8.269 -135.581 14.914 6.584 3.018 2.132 H22 02N 74 P3N H21 H21 H 0 1 N N N 11.181 -133.780 12.345 7.393 1.159 -1.620 H26 02N 75 P3N HN11 HN11 H 0 0 N N N 12.270 -136.119 14.678 4.908 0.552 0.564 HN16 02N 76 P3N H18 H18 H 0 1 N N N 7.148 -133.387 15.150 8.872 2.501 2.882 H23 02N 77 P3N H22 H22 H 0 1 N N N 7.089 -130.900 13.213 11.483 2.023 1.249 H27 02N 78 P3N H22A H22A H 0 0 N N N 7.358 -130.936 14.989 10.813 1.077 2.599 H27A 02N 79 P3N H22B H22B H 0 0 N N N 8.593 -130.207 13.908 11.146 0.288 1.038 H27B 02N 80 P3N H20 H20 H 0 1 N N N 10.057 -131.594 12.584 9.674 0.623 -0.863 H25 02N 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 P3N N8 C5 SING N N 1 P3N O6 C5 DOUB N N 2 P3N C5 C3 SING N N 3 P3N C10 C7 SING N N 4 P3N C9 C7 SING N N 5 P3N C7 N8 SING N N 6 P3N C7 H7 SING N N 7 P3N N11 C10 SING N N 8 P3N C10 O14 DOUB N N 9 P3N C23 C13 DOUB Y N 10 P3N C12 C13 SING N N 11 P3N C13 C27 SING Y N 12 P3N C15 C16 SING N N 13 P3N C15 N11 SING N N 14 P3N C15 H15 SING N N 15 P3N C15 H15A SING N N 16 P3N C16 C17 DOUB Y N 17 P3N C17 C18 SING Y N 18 P3N C17 H17 SING N N 19 P3N C21 C20 DOUB Y N 20 P3N C20 C19 SING Y N 21 P3N C20 H20 SING N N 22 P3N C21 C16 SING Y N 23 P3N C21 H21 SING N N 24 P3N C19 C22 SING N N 25 P3N C22 H22 SING N N 26 P3N C22 H22A SING N N 27 P3N C22 H22B SING N N 28 P3N C23 C24 SING Y N 29 P3N C24 C25 DOUB Y N 30 P3N C24 H24 SING N N 31 P3N C25 C26 SING Y N 32 P3N C27 C26 DOUB Y N 33 P3N C26 H26 SING N N 34 P3N C32 C28 DOUB Y N 35 P3N O29 C28 SING Y N 36 P3N C28 C35 SING N N 37 P3N C40 C41 SING N N 38 P3N C41 H41 SING N N 39 P3N C41 H41A SING N N 40 P3N C41 H41B SING N N 41 P3N C37 C40 SING N N 42 P3N C40 C42 SING N N 43 P3N C40 C43 SING N N 44 P3N C42 H42 SING N N 45 P3N C42 H42A SING N N 46 P3N C42 H42B SING N N 47 P3N C43 H43 SING N N 48 P3N C43 H43A SING N N 49 P3N C43 H43B SING N N 50 P3N N38 C37 DOUB Y N 51 P3N N36 C37 SING Y N 52 P3N C1 N36 DOUB Y N 53 P3N O39 N38 SING Y N 54 P3N O39 C1 SING Y N 55 P3N C2 C1 SING N N 56 P3N C2 C3 SING N N 57 P3N C2 H2 SING N N 58 P3N C2 H2A SING N N 59 P3N C3 N4 SING N N 60 P3N C3 H3 SING N N 61 P3N N4 C33 SING N N 62 P3N N4 HN4 SING N N 63 P3N O34 C33 DOUB N N 64 P3N C33 C31 SING N N 65 P3N C31 N30 DOUB Y N 66 P3N C31 C32 SING Y N 67 P3N C32 H32 SING N N 68 P3N C35 H35 SING N N 69 P3N C35 H35A SING N N 70 P3N C35 H35B SING N N 71 P3N N30 O29 SING Y N 72 P3N N8 HN8 SING N N 73 P3N C9 C12 SING N N 74 P3N C9 H9 SING N N 75 P3N C9 H9A SING N N 76 P3N C12 H12 SING N N 77 P3N C12 H12A SING N N 78 P3N C23 H23 SING N N 79 P3N C25 H25 SING N N 80 P3N C27 H27 SING N N 81 P3N N11 HN11 SING N N 82 P3N C19 C18 DOUB Y N 83 P3N C18 H18 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 P3N SMILES ACDLabs 12.01 "O=C(NCc1ccc(cc1)C)C(NC(=O)C(NC(=O)c2noc(c2)C)Cc3nc(no3)C(C)(C)C)CCc4ccccc4" P3N InChI InChI 1.03 "InChI=1S/C32H38N6O5/c1-20-11-13-23(14-12-20)19-33-28(39)24(16-15-22-9-7-6-8-10-22)34-29(40)25(35-30(41)26-17-21(2)42-37-26)18-27-36-31(38-43-27)32(3,4)5/h6-14,17,24-25H,15-16,18-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,41)/t24-,25-/m0/s1" P3N InChIKey InChI 1.03 OHMJOYZRJHYMAE-DQEYMECFSA-N P3N SMILES_CANONICAL CACTVS 3.370 "Cc1onc(c1)C(=O)N[C@@H](Cc2onc(n2)C(C)(C)C)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc4ccc(C)cc4" P3N SMILES CACTVS 3.370 "Cc1onc(c1)C(=O)N[CH](Cc2onc(n2)C(C)(C)C)C(=O)N[CH](CCc3ccccc3)C(=O)NCc4ccc(C)cc4" P3N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1ccc(cc1)CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc3nc(no3)C(C)(C)C)NC(=O)c4cc(on4)C" P3N SMILES "OpenEye OEToolkits" 1.7.2 "Cc1ccc(cc1)CNC(=O)C(CCc2ccccc2)NC(=O)C(Cc3nc(no3)C(C)(C)C)NC(=O)c4cc(on4)C" # 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 P3N "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-({(2S)-1-[(4-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide" P3N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxidanylidene-4-phenyl-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-5-methyl-1,2-oxazole-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 P3N "Create component" 2011-06-21 RCSB #