data_C4P # _chem_comp.id C4P _chem_comp.name "N-[(1R)-2-(BENZYLSULFANYL)-1-FORMYLETHYL]-N-(MORPHOLIN-4-YLCARBONYL)-L-PHENYLALANINAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H29 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "MORPHOLINE-4-CARBOXYLIC ACID [1-(2-BENZYLSULFANYL-1-FORMYL-ETHYLCARBAMOYL)-2-PHENYL-ETHYL]-AMIDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-02-11 _chem_comp.pdbx_modified_date 2020-06-17 _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 455.570 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C4P _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 1NQC _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 C4P N43 N43 N 0 1 N N N 2.101 10.557 49.853 -0.264 0.675 2.215 N43 C4P 1 C4P C40 C40 C 0 1 N N N 1.882 10.403 51.224 0.769 0.193 2.932 C40 C4P 2 C4P O41 O41 O 0 1 N N N 0.990 11.072 51.792 1.349 -0.810 2.564 O41 C4P 3 C4P N1 N1 N 0 1 N N N 2.642 9.517 51.930 1.161 0.823 4.058 N1 C4P 4 C4P C2 C2 C 0 1 N N N 2.387 9.361 53.390 2.205 0.255 4.928 C2 C4P 5 C4P C3 C3 C 0 1 N N N 2.533 7.868 53.747 3.200 1.370 5.269 C3 C4P 6 C4P O4 O4 O 0 1 N N N 3.824 7.387 53.253 2.504 2.468 5.858 O4 C4P 7 C4P C5 C5 C 0 1 N N N 3.898 7.326 51.800 1.694 3.063 4.846 C5 C4P 8 C4P C6 C6 C 0 1 N N N 3.696 8.748 51.191 0.565 2.108 4.462 C6 C4P 9 C4P C44 C44 C 0 1 N N S 1.241 11.501 49.110 -0.747 -0.057 1.042 C44 C4P 10 C4P C45 C45 C 0 1 N N N -0.127 10.881 49.009 -1.316 0.915 0.041 C45 C4P 11 C4P O46 O46 O 0 1 N N N -0.258 9.735 48.696 -1.317 2.104 0.284 O46 C4P 12 C4P N54 N54 N 0 1 N N N -1.133 11.699 49.282 -1.822 0.465 -1.123 N54 C4P 13 C4P C55 C55 C 0 1 N N R -2.524 11.331 49.229 -2.375 1.411 -2.096 C55 C4P 14 C4P C56 C56 C 0 1 N N N -3.160 11.294 47.849 -3.844 1.609 -1.825 C56 C4P 15 C4P O57 O57 O 0 1 N N N -4.359 11.031 47.687 -4.374 1.022 -0.913 O57 C4P 16 C4P C58 C58 C 0 1 N N N -3.206 11.723 50.591 -2.187 0.856 -3.509 C58 C4P 17 C4P S1 S1 S 0 1 N N N -2.702 10.446 51.812 -0.419 0.617 -3.836 S1 C4P 18 C4P C1 C1 C 0 1 N N N -3.551 10.952 53.343 -0.496 -0.027 -5.529 C1 C4P 19 C4P C62 C62 C 0 1 Y N N -5.033 10.597 53.028 0.899 -0.307 -6.024 C62 C4P 20 C4P C67 C67 C 0 1 Y N N -5.986 11.643 52.676 1.467 -1.551 -5.823 C67 C4P 21 C4P C66 C66 C 0 1 Y N N -7.354 11.297 52.367 2.748 -1.808 -6.277 C66 C4P 22 C4P C65 C65 C 0 1 Y N N -7.779 9.908 52.409 3.459 -0.820 -6.932 C65 C4P 23 C4P C64 C64 C 0 1 Y N N -6.837 8.871 52.763 2.891 0.422 -7.134 C64 C4P 24 C4P C63 C63 C 0 1 Y N N -5.469 9.212 53.071 1.609 0.677 -6.684 C63 C4P 25 C4P C47 C47 C 0 1 N N N 1.687 11.753 47.650 -1.835 -1.043 1.469 C47 C4P 26 C4P C48 C48 C 0 1 Y N N 2.950 12.590 47.458 -1.267 -2.016 2.470 C48 C4P 27 C4P C49 C49 C 0 1 Y N N 3.175 13.792 48.237 -1.321 -1.729 3.821 C49 C4P 28 C4P C51 C51 C 0 1 Y N N 4.372 14.566 48.031 -0.800 -2.621 4.739 C51 C4P 29 C4P C53 C53 C 0 1 Y N N 5.344 14.148 47.049 -0.224 -3.801 4.306 C53 C4P 30 C4P C52 C52 C 0 1 Y N N 5.118 12.953 46.278 -0.171 -4.089 2.955 C52 C4P 31 C4P C50 C50 C 0 1 Y N N 3.923 12.176 46.484 -0.696 -3.199 2.037 C50 C4P 32 C4P H43 H43 H 0 1 N N N 2.057 9.642 49.403 -0.689 1.507 2.476 H43 C4P 33 C4P H21 1H2 H 0 1 N N N 3.038 10.017 54.012 2.721 -0.550 4.406 H21 C4P 34 C4P H22 2H2 H 0 1 N N N 1.403 9.783 53.702 1.754 -0.127 5.843 H22 C4P 35 C4P H31 1H3 H 0 1 N N N 2.396 7.675 54.836 3.698 1.703 4.359 H31 C4P 36 C4P H32 2H3 H 0 1 N N N 1.679 7.255 53.373 3.942 0.992 5.972 H32 C4P 37 C4P H51A 1H5 H 0 0 N N N 4.845 6.853 51.450 2.306 3.270 3.967 H51A C4P 38 C4P H52A 2H5 H 0 0 N N N 3.179 6.585 51.376 1.271 3.995 5.220 H52A C4P 39 C4P H61 1H6 H 0 1 N N N 3.473 8.696 50.099 -0.005 2.527 3.633 H61 C4P 40 C4P H62 2H6 H 0 1 N N N 4.656 9.312 51.145 -0.089 1.950 5.318 H62 C4P 41 C4P H44 H44 H 0 1 N N N 1.282 12.468 49.663 0.080 -0.602 0.588 H44 C4P 42 C4P H54 H54 H 0 1 N N N -0.828 12.637 49.540 -1.820 -0.485 -1.317 H54 C4P 43 C4P H55 H55 H 0 1 N N N -2.781 10.246 49.240 -1.857 2.366 -2.009 H55 C4P 44 C4P H56 H56 H 0 1 N N N -2.703 11.477 46.861 -4.423 2.274 -2.448 H56 C4P 45 C4P H581 1H58 H 0 0 N N N -2.973 12.763 50.918 -2.599 1.560 -4.233 H581 C4P 46 C4P H582 2H58 H 0 0 N N N -4.311 11.846 50.512 -2.705 -0.098 -3.596 H582 C4P 47 C4P H11 1H1 H 0 1 N N N -3.146 10.499 54.278 -0.970 0.708 -6.178 H11 C4P 48 C4P H12 2H1 H 0 1 N N N -3.375 12.008 53.652 -1.077 -0.949 -5.541 H12 C4P 49 C4P H67 H67 H 0 1 N N N -5.671 12.699 52.643 0.911 -2.322 -5.311 H67 C4P 50 C4P H66 H66 H 0 1 N N N -8.071 12.090 52.099 3.192 -2.779 -6.119 H66 C4P 51 C4P H65 H65 H 0 1 N N N -8.822 9.639 52.171 4.460 -1.021 -7.286 H65 C4P 52 C4P H64 H64 H 0 1 N N N -7.162 7.817 52.798 3.447 1.194 -7.646 H64 C4P 53 C4P H63 H63 H 0 1 N N N -4.756 8.413 53.339 1.165 1.649 -6.842 H63 C4P 54 C4P H471 1H47 H 0 0 N N N 1.797 10.779 47.118 -2.195 -1.588 0.596 H471 C4P 55 C4P H472 2H47 H 0 0 N N N 0.846 12.204 47.073 -2.663 -0.498 1.922 H472 C4P 56 C4P H49 H49 H 0 1 N N N 2.434 14.117 48.987 -1.771 -0.807 4.159 H49 C4P 57 C4P H51 H51 H 0 1 N N N 4.544 15.479 48.625 -0.842 -2.396 5.794 H51 C4P 58 C4P H53 H53 H 0 1 N N N 6.259 14.741 46.887 0.183 -4.498 5.023 H53 C4P 59 C4P H52 H52 H 0 1 N N N 5.861 12.632 45.528 0.278 -5.011 2.616 H52 C4P 60 C4P H50 H50 H 0 1 N N N 3.752 11.260 45.893 -0.654 -3.423 0.981 H50 C4P 61 # # 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 C4P N43 C40 SING N N 1 C4P N43 C44 SING N N 2 C4P N43 H43 SING N N 3 C4P C40 O41 DOUB N N 4 C4P C40 N1 SING N N 5 C4P N1 C2 SING N N 6 C4P N1 C6 SING N N 7 C4P C2 C3 SING N N 8 C4P C2 H21 SING N N 9 C4P C2 H22 SING N N 10 C4P C3 O4 SING N N 11 C4P C3 H31 SING N N 12 C4P C3 H32 SING N N 13 C4P O4 C5 SING N N 14 C4P C5 C6 SING N N 15 C4P C5 H51A SING N N 16 C4P C5 H52A SING N N 17 C4P C6 H61 SING N N 18 C4P C6 H62 SING N N 19 C4P C44 C45 SING N N 20 C4P C44 C47 SING N N 21 C4P C44 H44 SING N N 22 C4P C45 O46 DOUB N N 23 C4P C45 N54 SING N N 24 C4P N54 C55 SING N N 25 C4P N54 H54 SING N N 26 C4P C55 C56 SING N N 27 C4P C55 C58 SING N N 28 C4P C55 H55 SING N N 29 C4P C56 O57 DOUB N N 30 C4P C56 H56 SING N N 31 C4P C58 S1 SING N N 32 C4P C58 H581 SING N N 33 C4P C58 H582 SING N N 34 C4P S1 C1 SING N N 35 C4P C1 C62 SING N N 36 C4P C1 H11 SING N N 37 C4P C1 H12 SING N N 38 C4P C62 C67 DOUB Y N 39 C4P C62 C63 SING Y N 40 C4P C67 C66 SING Y N 41 C4P C67 H67 SING N N 42 C4P C66 C65 DOUB Y N 43 C4P C66 H66 SING N N 44 C4P C65 C64 SING Y N 45 C4P C65 H65 SING N N 46 C4P C64 C63 DOUB Y N 47 C4P C64 H64 SING N N 48 C4P C63 H63 SING N N 49 C4P C47 C48 SING N N 50 C4P C47 H471 SING N N 51 C4P C47 H472 SING N N 52 C4P C48 C49 DOUB Y N 53 C4P C48 C50 SING Y N 54 C4P C49 C51 SING Y N 55 C4P C49 H49 SING N N 56 C4P C51 C53 DOUB Y N 57 C4P C51 H51 SING N N 58 C4P C53 C52 SING Y N 59 C4P C53 H53 SING N N 60 C4P C52 C50 DOUB Y N 61 C4P C52 H52 SING N N 62 C4P C50 H50 SING N N 63 # # 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 C4P SMILES ACDLabs 10.04 "O=C(NC(C(=O)NC(C=O)CSCc1ccccc1)Cc2ccccc2)N3CCOCC3" C4P SMILES_CANONICAL CACTVS 3.341 "O=C[C@H](CSCc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)N3CCOCC3" C4P SMILES CACTVS 3.341 "O=C[CH](CSCc1ccccc1)NC(=O)[CH](Cc2ccccc2)NC(=O)N3CCOCC3" C4P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@@H](C(=O)N[C@@H](CSCc2ccccc2)C=O)NC(=O)N3CCOCC3" C4P SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC(C(=O)NC(CSCc2ccccc2)C=O)NC(=O)N3CCOCC3" C4P InChI InChI 1.03 "InChI=1S/C24H29N3O4S/c28-16-21(18-32-17-20-9-5-2-6-10-20)25-23(29)22(15-19-7-3-1-4-8-19)26-24(30)27-11-13-31-14-12-27/h1-10,16,21-22H,11-15,17-18H2,(H,25,29)(H,26,30)/t21-,22+/m1/s1" C4P InChIKey InChI 1.03 MWTQNXVXPLTHJB-YADHBBJMSA-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 C4P "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1R)-2-(benzylsulfanyl)-1-formylethyl]-Nalpha-(morpholin-4-ylcarbonyl)-L-phenylalaninamide" C4P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S)-1-[[(2R)-1-benzylsulfanyl-3-oxo-propan-2-yl]amino]-1-oxo-3-phenyl-propan-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 C4P "Create component" 2003-02-11 RCSB C4P "Modify descriptor" 2011-06-04 RCSB C4P "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id C4P _pdbx_chem_comp_synonyms.name "MORPHOLINE-4-CARBOXYLIC ACID [1-(2-BENZYLSULFANYL-1-FORMYL-ETHYLCARBAMOYL)-2-PHENYL-ETHYL]-AMIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##