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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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/f/h25-26H 
C4P InChIKey         InChI                1.02b MWTQNXVXPLTHJB-ASEUJLRSDK                                                                                                                                                                      
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                                                                                                                                            
# 
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 
# 
