data_C1P
# 
_chem_comp.id                                    C1P 
_chem_comp.name                                  N~2~-(MORPHOLIN-4-YLCARBONYL)-N~1~-[(1S,2E)-1-(2-PHENYLETHYL)-3-(PHENYLSULFONYL)PROP-2-ENYL]-D-LEUCINAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H37 N3 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "MORPHOLINE-4-CARBOXYLIC ACID (1-(3-BENZENESULFONYL-1-PHENETHYLALLYLCARBAMOYL)-3-METHYLBUTYL)-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                        527.675 
_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        ? 
_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 1.737  -0.082 2.664  N1   C1P 1  
C1P C15  C15  C 0 1 N N N -16.642 62.738 -38.725 1.610  0.370  3.927  C15  C1P 2  
C1P O16  O16  O 0 1 N N N -16.537 62.181 -39.842 1.178  1.489  4.131  O16  C1P 3  
C1P N9   N9   N 0 1 N N N -16.920 64.097 -38.774 1.960  -0.415 4.964  N9   C1P 4  
C1P C14  C14  C 0 1 N N N -17.079 64.778 -40.139 1.797  0.036  6.356  C14  C1P 5  
C1P C13  C13  C 0 1 N N N -18.217 65.775 -40.212 1.129  -1.091 7.150  C13  C1P 6  
C1P O12  O12  O 0 1 N N N -18.255 66.637 -38.971 1.901  -2.284 7.027  O12  C1P 7  
C1P C11  C11  C 0 1 N N N -18.304 65.865 -37.727 1.791  -2.736 5.678  C11  C1P 8  
C1P C10  C10  C 0 1 N N N -17.092 64.957 -37.581 2.515  -1.763 4.749  C10  C1P 9  
C1P C2   C2   C 0 1 N N S -16.223 60.547 -37.666 1.314  0.754  1.539  C2   C1P 10 
C1P C3   C3   C 0 1 N N N -17.447 59.931 -38.268 0.283  0.017  0.724  C3   C1P 11 
C1P O4   O4   O 0 1 N N N -18.554 60.254 -37.875 -0.063 -1.097 1.050  O4   C1P 12 
C1P N28  N28  N 0 1 N N N -17.229 59.018 -39.235 -0.252 0.597  -0.368 N28  C1P 13 
C1P C19  C19  C 0 1 N N S -18.309 58.324 -39.941 -1.254 -0.119 -1.160 C19  C1P 14 
C1P C18  C18  C 0 1 N N N -18.234 56.830 -39.660 -1.160 0.315  -2.600 C18  C1P 15 
C1P C17  C17  C 0 1 N N N -16.943 56.157 -40.236 -0.894 -0.563 -3.534 C17  C1P 16 
C1P S33  S33  S 0 1 N N N -17.454 55.010 -41.565 -0.784 -0.054 -5.218 S33  C1P 17 
C1P O34  O34  O 0 1 N N N -18.386 55.676 -42.581 -1.657 -0.913 -5.938 O34  C1P 18 
C1P O35  O35  O 0 1 N N N -18.069 53.706 -41.080 -0.858 1.364  -5.198 O35  C1P 19 
C1P C32  C32  C 0 1 Y N N -16.001 54.581 -42.512 0.839  -0.441 -5.780 C32  C1P 20 
C1P C36  C36  C 0 1 Y N N -16.087 53.796 -43.700 1.097  -1.673 -6.352 C36  C1P 21 
C1P C37  C37  C 0 1 Y N N -14.892 53.395 -44.400 2.372  -1.976 -6.794 C37  C1P 22 
C1P C29  C29  C 0 1 Y N N -13.623 53.794 -43.947 3.388  -1.048 -6.664 C29  C1P 23 
C1P C30  C30  C 0 1 Y N N -13.514 54.601 -42.817 3.129  0.183  -6.093 C30  C1P 24 
C1P C31  C31  C 0 1 Y N N -14.686 55.013 -42.107 1.854  0.489  -5.655 C31  C1P 25 
C1P C20  C20  C 0 1 N N N -18.169 58.690 -41.448 -2.651 0.195  -0.622 C20  C1P 26 
C1P C21  C21  C 0 1 N N N -18.483 60.157 -41.716 -2.746 -0.246 0.839  C21  C1P 27 
C1P C22  C22  C 0 1 Y N N -18.307 60.588 -43.149 -4.122 0.064  1.369  C22  C1P 28 
C1P C23  C23  C 0 1 Y N N -19.392 60.514 -44.080 -5.132 -0.873 1.261  C23  C1P 29 
C1P C24  C24  C 0 1 Y N N -19.221 60.916 -45.444 -6.394 -0.588 1.748  C24  C1P 30 
C1P C25  C25  C 0 1 Y N N -17.964 61.397 -45.884 -6.646 0.633  2.342  C25  C1P 31 
C1P C26  C26  C 0 1 Y N N -16.863 61.484 -44.961 -5.636 1.571  2.451  C26  C1P 32 
C1P C27  C27  C 0 1 Y N N -17.033 61.079 -43.593 -4.373 1.284  1.968  C27  C1P 33 
C1P C5   C5   C 0 1 N N N -16.020 59.857 -36.322 2.524  1.077  0.660  C5   C1P 34 
C1P C6   C6   C 0 1 N N N -15.032 60.490 -35.381 3.509  1.945  1.447  C6   C1P 35 
C1P C7   C7   C 0 1 N N N -13.841 60.992 -36.161 4.781  2.149  0.622  C7   C1P 36 
C1P C8   C8   C 0 1 N N N -14.691 59.601 -34.280 2.869  3.303  1.742  C8   C1P 37 
C1P HN1  HN1  H 0 1 N N N -17.314 62.159 -36.983 2.109  -0.963 2.500  HN1  C1P 38 
C1P H141 1H14 H 0 0 N N N -16.121 65.257 -40.448 1.169  0.927  6.383  H141 C1P 39 
C1P H142 2H14 H 0 0 N N N -17.178 64.014 -40.945 2.773  0.261  6.787  H142 C1P 40 
C1P H131 1H13 H 0 0 N N N -18.167 66.390 -41.140 0.127  -1.265 6.759  H131 C1P 41 
C1P H132 2H13 H 0 0 N N N -19.195 65.272 -40.395 1.065  -0.806 8.200  H132 C1P 42 
C1P H111 1H11 H 0 0 N N N -18.423 66.530 -36.840 0.739  -2.788 5.398  H111 C1P 43 
C1P H112 2H11 H 0 0 N N N -19.255 65.290 -37.642 2.239  -3.726 5.589  H112 C1P 44 
C1P H101 1H10 H 0 0 N N N -17.142 64.353 -36.644 2.364  -2.064 3.712  H101 C1P 45 
C1P H102 2H10 H 0 0 N N N -16.167 65.539 -37.359 3.580  -1.757 4.979  H102 C1P 46 
C1P H2   H2   H 0 1 N N N -15.284 60.419 -38.254 0.883  1.681  1.918  H2   C1P 47 
C1P H28  H28  H 0 1 N N N -16.242 58.851 -39.433 0.025  1.489  -0.629 H28  C1P 48 
C1P H19  H19  H 0 1 N N N -19.320 58.638 -39.593 -1.071 -1.191 -1.092 H19  C1P 49 
C1P H18  H18  H 0 1 N N N -19.023 56.297 -39.103 -1.313 1.352  -2.862 H18  C1P 50 
C1P H17  H17  H 0 1 N N N -15.954 56.417 -39.822 -0.741 -1.599 -3.272 H17  C1P 51 
C1P H36  H36  H 0 1 N N N -17.079 53.498 -44.078 0.304  -2.398 -6.454 H36  C1P 52 
C1P H37  H37  H 0 1 N N N -14.950 52.767 -45.305 2.574  -2.939 -7.240 H37  C1P 53 
C1P H29  H29  H 0 1 N N N -12.711 53.473 -44.479 4.383  -1.285 -7.008 H29  C1P 54 
C1P H30  H30  H 0 1 N N N -12.508 54.911 -42.487 3.923  0.909  -5.991 H30  C1P 55 
C1P H31  H31  H 0 1 N N N -14.573 55.675 -41.232 1.652  1.451  -5.209 H31  C1P 56 
C1P H201 1H20 H 0 0 N N N -17.161 58.415 -41.837 -3.396 -0.337 -1.212 H201 C1P 57 
C1P H202 2H20 H 0 0 N N N -18.793 58.021 -42.085 -2.833 1.268  -0.690 H202 C1P 58 
C1P H211 1H21 H 0 0 N N N -19.511 60.403 -41.361 -2.000 0.287  1.429  H211 C1P 59 
C1P H212 2H21 H 0 0 N N N -17.884 60.810 -41.039 -2.563 -1.318 0.907  H212 C1P 60 
C1P H23  H23  H 0 1 N N N -20.373 60.142 -43.741 -4.935 -1.828 0.797  H23  C1P 61 
C1P H24  H24  H 0 1 N N N -20.059 60.855 -46.157 -7.183 -1.320 1.663  H24  C1P 62 
C1P H25  H25  H 0 1 N N N -17.843 61.701 -46.937 -7.632 0.856  2.721  H25  C1P 63 
C1P H26  H26  H 0 1 N N N -15.885 61.862 -45.303 -5.833 2.526  2.915  H26  C1P 64 
C1P H27  H27  H 0 1 N N N -16.188 61.144 -42.886 -3.583 2.016  2.053  H27  C1P 65 
C1P H51  1H5  H 0 1 N N N -17.003 59.740 -35.809 3.014  0.150  0.362  H51  C1P 66 
C1P H52  2H5  H 0 1 N N N -15.747 58.788 -36.487 2.195  1.616  -0.227 H52  C1P 67 
C1P H6   H6   H 0 1 N N N -15.496 61.377 -34.891 3.760  1.450  2.385  H6   C1P 68 
C1P H71  1H7  H 0 1 N N N -13.108 61.461 -35.463 5.482  2.767  1.182  H71  C1P 69 
C1P H72  2H7  H 0 1 N N N -13.376 60.190 -36.782 5.237  1.181  0.411  H72  C1P 70 
C1P H73  3H7  H 0 1 N N N -14.138 61.681 -36.985 4.530  2.643  -0.316 H73  C1P 71 
C1P H81  1H8  H 0 1 N N N -13.958 60.070 -33.582 2.516  3.748  0.812  H81  C1P 72 
C1P H82  2H8  H 0 1 N N N -15.602 59.255 -33.739 2.029  3.168  2.423  H82  C1P 73 
C1P H83  3H8  H 0 1 N N N -14.324 58.615 -34.651 3.607  3.960  2.202  H83  C1P 74 
# 
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  DOUB N E 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 
# 
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              10.04 O=C(NC(C(=O)NC(/C=C/S(=O)(=O)c1ccccc1)CCc2ccccc2)CC(C)C)N3CCOCC3 
C1P InChI            InChI                1.02b 
InChI=1/C28H37N3O5S/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/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/t24-,26-/m0/s1/f/h29-30H 
C1P InChIKey         InChI                1.02b YUMYYTORLYHUFW-ROLVRMACDH 
C1P SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc2ccccc2)\C=C\[S](=O)(=O)c3ccccc3 
C1P SMILES           CACTVS               3.341 CC(C)C[CH](NC(=O)N1CCOCC1)C(=O)N[CH](CCc2ccccc2)C=C[S](=O)(=O)c3ccccc3 
C1P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H](C(=O)N[C@@H](CCc1ccccc1)C=CS(=O)(=O)c2ccccc2)NC(=O)N3CCOCC3 
C1P SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(C(=O)NC(CCc1ccccc1)C=CS(=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              10.04 N~2~-(morpholin-4-ylcarbonyl)-N-[(1S,2E)-1-(2-phenylethyl)-3-(phenylsulfonyl)prop-2-en-1-yl]-L-leucinamide           
C1P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2S)-4-methyl-1-oxo-1-[[(3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl]amino]pentan-2-yl]morpholine-4-carboxamide 
# 
