data_C1P # _chem_comp.id C1P _chem_comp.name "N~2~-(morpholin-4-ylcarbonyl)-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-leucinamide" _chem_comp.pdbx_synonyms "K11017, bound form" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H39 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-02-11 _chem_comp.pdbx_modified_date 2021-03-13 _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 529.691 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C1P _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 1NPZ _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 C1P N1 N1 N 0 1 N N N -16.493 62.014 -37.571 -2.534 -1.872 -0.338 N1 C1P 1 C1P C15 C15 C 0 1 N N N -16.642 62.738 -38.725 -3.523 -2.473 0.353 C15 C1P 2 C1P O16 O16 O 0 1 N N N -16.537 62.181 -39.842 -3.334 -2.826 1.501 O16 C1P 3 C1P N9 N9 N 0 1 N N N -16.920 64.097 -38.774 -4.720 -2.683 -0.228 N9 C1P 4 C1P C14 C14 C 0 1 N N N -17.079 64.778 -40.139 -5.847 -3.237 0.538 C14 C1P 5 C1P C13 C13 C 0 1 N N N -18.217 65.775 -40.212 -7.070 -2.339 0.319 C13 C1P 6 C1P O12 O12 O 0 1 N N N -18.255 66.637 -38.971 -7.281 -2.165 -1.084 O12 C1P 7 C1P C11 C11 C 0 1 N N N -18.304 65.865 -37.727 -6.207 -1.507 -1.760 C11 C1P 8 C1P C10 C10 C 0 1 N N N -17.092 64.957 -37.581 -4.942 -2.358 -1.646 C10 C1P 9 C1P C2 C2 C 0 1 N N S -16.223 60.547 -37.666 -1.270 -1.544 0.326 C2 C1P 10 C1P C3 C3 C 0 1 N N N -17.447 59.931 -38.268 -0.660 -0.330 -0.327 C3 C1P 11 C1P O4 O4 O 0 1 N N N -18.554 60.254 -37.875 -1.029 0.015 -1.429 O4 C1P 12 C1P N28 N28 N 0 1 N N N -17.229 59.018 -39.235 0.296 0.371 0.314 N28 C1P 13 C1P C19 C19 C 0 1 N N S -18.309 58.324 -39.941 0.814 1.609 -0.272 C19 C1P 14 C1P C18 C18 C 0 1 N N N -18.234 56.830 -39.660 2.227 1.869 0.251 C18 C1P 15 C1P C17 C17 C 0 1 N N N -16.943 56.157 -40.236 3.165 0.765 -0.242 C17 C1P 16 C1P S33 S33 S 0 1 N N N -17.454 55.010 -41.565 4.841 1.074 0.379 S33 C1P 17 C1P O34 O34 O 0 1 N N N -18.386 55.676 -42.581 5.396 2.229 -0.235 O34 C1P 18 C1P O35 O35 O 0 1 N N N -18.069 53.706 -41.080 4.892 0.897 1.788 O35 C1P 19 C1P C32 C32 C 0 1 Y N N -16.001 54.581 -42.512 5.799 -0.260 -0.261 C32 C1P 20 C1P C36 C36 C 0 1 Y N N -16.087 53.796 -43.700 6.419 -0.139 -1.490 C36 C1P 21 C1P C37 C37 C 0 1 Y N N -14.892 53.395 -44.400 7.170 -1.185 -1.992 C37 C1P 22 C1P C29 C29 C 0 1 Y N N -13.623 53.794 -43.947 7.302 -2.352 -1.263 C29 C1P 23 C1P C30 C30 C 0 1 Y N N -13.514 54.601 -42.817 6.683 -2.473 -0.033 C30 C1P 24 C1P C31 C31 C 0 1 Y N N -14.686 55.013 -42.107 5.936 -1.425 0.470 C31 C1P 25 C1P C20 C20 C 0 1 N N N -18.169 58.690 -41.448 -0.097 2.776 0.116 C20 C1P 26 C1P C21 C21 C 0 1 N N N -18.483 60.157 -41.716 -1.477 2.577 -0.513 C21 C1P 27 C1P C22 C22 C 0 1 Y N N -18.307 60.588 -43.149 -2.374 3.727 -0.131 C22 C1P 28 C1P C23 C23 C 0 1 Y N N -19.392 60.514 -44.080 -2.429 4.855 -0.928 C23 C1P 29 C1P C24 C24 C 0 1 Y N N -19.221 60.916 -45.444 -3.251 5.909 -0.578 C24 C1P 30 C1P C25 C25 C 0 1 Y N N -17.964 61.397 -45.884 -4.018 5.836 0.570 C25 C1P 31 C1P C26 C26 C 0 1 Y N N -16.863 61.484 -44.961 -3.964 4.707 1.366 C26 C1P 32 C1P C27 C27 C 0 1 Y N N -17.033 61.079 -43.593 -3.145 3.651 1.014 C27 C1P 33 C1P C5 C5 C 0 1 N N N -16.020 59.857 -36.322 -0.308 -2.727 0.203 C5 C1P 34 C1P C6 C6 C 0 1 N N N -15.032 60.490 -35.381 0.962 -2.437 1.006 C6 C1P 35 C1P C7 C7 C 0 1 N N N -13.841 60.992 -36.161 0.616 -2.350 2.494 C7 C1P 36 C1P C8 C8 C 0 1 N N N -14.691 59.601 -34.280 1.975 -3.561 0.783 C8 C1P 37 C1P HN1 HN1 H 0 1 N N N -16.564 62.460 -36.679 -2.658 -1.660 -1.277 HN1 C1P 38 C1P H141 H141 H 0 0 N N N -16.145 65.316 -40.359 -6.067 -4.247 0.190 H141 C1P 39 C1P H142 H142 H 0 0 N N N -17.269 63.994 -40.887 -5.594 -3.261 1.598 H142 C1P 40 C1P H131 H131 H 0 0 N N N -18.074 66.419 -41.092 -7.949 -2.805 0.765 H131 C1P 41 C1P H132 H132 H 0 0 N N N -19.168 65.229 -40.299 -6.897 -1.368 0.785 H132 C1P 42 C1P H111 H111 H 0 0 N N N -18.326 66.564 -36.878 -6.465 -1.375 -2.811 H111 C1P 43 C1P H112 H112 H 0 0 N N N -19.212 65.244 -37.732 -6.030 -0.534 -1.302 H112 C1P 44 C1P H101 H101 H 0 0 N N N -17.231 64.317 -36.697 -4.089 -1.799 -2.032 H101 C1P 45 C1P H102 H102 H 0 0 N N N -16.193 65.579 -37.458 -5.068 -3.277 -2.218 H102 C1P 46 C1P H2 H2 H 0 1 N N N -15.297 60.422 -38.247 -1.457 -1.335 1.379 H2 C1P 47 C1P H28 H28 H 0 1 N N N -16.284 58.804 -39.483 0.641 0.055 1.164 H28 C1P 48 C1P H19 H19 H 0 1 N N N -19.307 58.635 -39.598 0.840 1.514 -1.358 H19 C1P 49 C1P H18 H18 H 0 1 N Y N -18.241 56.684 -38.570 2.579 2.834 -0.114 H18 C1P 50 C1P H17 H17 H 0 1 N N N -16.267 56.925 -40.641 2.814 -0.200 0.124 H17 C1P 51 C1P H36 H36 H 0 1 N N N -17.054 53.500 -44.078 6.316 0.773 -2.059 H36 C1P 52 C1P H37 H37 H 0 1 N N N -14.973 52.780 -45.284 7.654 -1.090 -2.953 H37 C1P 53 C1P H29 H29 H 0 1 N N N -12.735 53.476 -44.473 7.889 -3.170 -1.656 H29 C1P 54 C1P H30 H30 H 0 1 N N N -12.540 54.917 -42.475 6.786 -3.386 0.536 H30 C1P 55 C1P H31 H31 H 0 1 N N N -14.584 55.661 -41.249 5.455 -1.518 1.433 H31 C1P 56 C1P H201 H201 H 0 0 N N N -17.134 58.490 -41.762 -0.193 2.817 1.201 H201 C1P 57 C1P H202 H202 H 0 0 N N N -18.871 58.070 -42.026 0.336 3.710 -0.245 H202 C1P 58 C1P H211 H211 H 0 0 N N N -19.534 60.331 -41.440 -1.380 2.537 -1.598 H211 C1P 59 C1P H212 H212 H 0 0 N N N -17.805 60.763 -41.098 -1.909 1.644 -0.152 H212 C1P 60 C1P H23 H23 H 0 1 N N N -20.353 60.150 -43.749 -1.829 4.912 -1.825 H23 C1P 61 C1P H24 H24 H 0 1 N N N -20.049 60.852 -46.135 -3.293 6.791 -1.200 H24 C1P 62 C1P H25 H25 H 0 1 N N N -17.831 61.699 -46.912 -4.660 6.660 0.844 H25 C1P 63 C1P H26 H26 H 0 1 N N N -15.906 61.855 -45.298 -4.563 4.650 2.263 H26 C1P 64 C1P H27 H27 H 0 1 N N N -16.206 61.144 -42.902 -3.105 2.768 1.634 H27 C1P 65 C1P H51 H51 H 0 1 N N N -16.994 59.848 -35.811 -0.786 -3.626 0.592 H51 C1P 66 C1P H52 H52 H 0 1 N N N -15.662 58.838 -36.531 -0.049 -2.878 -0.845 H52 C1P 67 C1P H6 H6 H 0 1 N N N -15.491 61.365 -34.898 1.391 -1.490 0.677 H6 C1P 68 C1P H71 H71 H 0 1 N N N -13.119 61.455 -35.472 1.504 -2.063 3.057 H71 C1P 69 C1P H72 H72 H 0 1 N N N -13.362 60.149 -36.682 -0.165 -1.604 2.643 H72 C1P 70 C1P H73 H73 H 0 1 N N N -14.174 61.738 -36.898 0.263 -3.320 2.842 H73 C1P 71 C1P H81 H81 H 0 1 N N N -13.969 60.099 -33.616 2.221 -3.623 -0.277 H81 C1P 72 C1P H82 H82 H 0 1 N N N -15.601 59.355 -33.713 2.879 -3.354 1.355 H82 C1P 73 C1P H83 H83 H 0 1 N N N -14.246 58.677 -34.679 1.546 -4.508 1.112 H83 C1P 74 C1P H38 H38 H 0 1 N N N -19.109 56.349 -40.122 2.216 1.876 1.341 ? ? 75 C1P H39 H39 H 0 1 N N N -16.420 55.604 -39.442 3.177 0.759 -1.332 ? ? 76 # # 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 C1P N1 C15 SING N N 1 C1P N1 C2 SING N N 2 C1P N1 HN1 SING N N 3 C1P C15 O16 DOUB N N 4 C1P C15 N9 SING N N 5 C1P N9 C14 SING N N 6 C1P N9 C10 SING N N 7 C1P C14 C13 SING N N 8 C1P C14 H141 SING N N 9 C1P C14 H142 SING N N 10 C1P C13 O12 SING N N 11 C1P C13 H131 SING N N 12 C1P C13 H132 SING N N 13 C1P O12 C11 SING N N 14 C1P C11 C10 SING N N 15 C1P C11 H111 SING N N 16 C1P C11 H112 SING N N 17 C1P C10 H101 SING N N 18 C1P C10 H102 SING N N 19 C1P C2 C3 SING N N 20 C1P C2 C5 SING N N 21 C1P C2 H2 SING N N 22 C1P C3 O4 DOUB N N 23 C1P C3 N28 SING N N 24 C1P N28 C19 SING N N 25 C1P N28 H28 SING N N 26 C1P C19 C18 SING N N 27 C1P C19 C20 SING N N 28 C1P C19 H19 SING N N 29 C1P C18 C17 SING N N 30 C1P C18 H18 SING N N 31 C1P C17 S33 SING N N 32 C1P C17 H17 SING N N 33 C1P S33 O34 DOUB N N 34 C1P S33 O35 DOUB N N 35 C1P S33 C32 SING N N 36 C1P C32 C36 DOUB Y N 37 C1P C32 C31 SING Y N 38 C1P C36 C37 SING Y N 39 C1P C36 H36 SING N N 40 C1P C37 C29 DOUB Y N 41 C1P C37 H37 SING N N 42 C1P C29 C30 SING Y N 43 C1P C29 H29 SING N N 44 C1P C30 C31 DOUB Y N 45 C1P C30 H30 SING N N 46 C1P C31 H31 SING N N 47 C1P C20 C21 SING N N 48 C1P C20 H201 SING N N 49 C1P C20 H202 SING N N 50 C1P C21 C22 SING N N 51 C1P C21 H211 SING N N 52 C1P C21 H212 SING N N 53 C1P C22 C23 DOUB Y N 54 C1P C22 C27 SING Y N 55 C1P C23 C24 SING Y N 56 C1P C23 H23 SING N N 57 C1P C24 C25 DOUB Y N 58 C1P C24 H24 SING N N 59 C1P C25 C26 SING Y N 60 C1P C25 H25 SING N N 61 C1P C26 C27 DOUB Y N 62 C1P C26 H26 SING N N 63 C1P C27 H27 SING N N 64 C1P C5 C6 SING N N 65 C1P C5 H51 SING N N 66 C1P C5 H52 SING N N 67 C1P C6 C7 SING N N 68 C1P C6 C8 SING N N 69 C1P C6 H6 SING N N 70 C1P C7 H71 SING N N 71 C1P C7 H72 SING N N 72 C1P C7 H73 SING N N 73 C1P C8 H81 SING N N 74 C1P C8 H82 SING N N 75 C1P C8 H83 SING N N 76 C1P C18 H38 SING N N 77 C1P C17 H39 SING N N 78 # # 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 C1P SMILES ACDLabs 12.01 "O=C(NC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)CC(C)C)N3CCOCC3" C1P InChI InChI 1.03 "InChI=1S/C28H39N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,22,24,26H,13-21H2,1-2H3,(H,29,32)(H,30,33)/t24-,26-/m0/s1" C1P InChIKey InChI 1.03 IHIAYQGDASIWGA-AHWVRZQESA-N C1P SMILES_CANONICAL CACTVS 3.370 "CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc2ccccc2)CC[S](=O)(=O)c3ccccc3" C1P SMILES CACTVS 3.370 "CC(C)C[CH](NC(=O)N1CCOCC1)C(=O)N[CH](CCc2ccccc2)CC[S](=O)(=O)c3ccccc3" C1P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)CC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)NC(=O)N3CCOCC3" C1P SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)CC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)NC(=O)N3CCOCC3" # # 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 C1P "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-(morpholin-4-ylcarbonyl)-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-leucinamide" C1P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N-[4-methyl-1-oxidanylidene-1-[[1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]pentan-2-yl]morpholine-4-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 C1P "Create component" 2003-02-11 RCSB C1P "Modify descriptor" 2011-06-04 RCSB C1P "Modify linking type" 2011-08-29 RCSB C1P "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id C1P _pdbx_chem_comp_synonyms.name "K11017, bound form" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##