data_318
# 
_chem_comp.id                                    318 
_chem_comp.name                                  "N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H40 F2 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-04-08 
_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                        606.703 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     318 
_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        3CID 
_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 
318 F1   F1   F 0 1 N N N 26.727 11.010 18.999 -0.242  5.440  0.840  F1   318 1  
318 F2   F2   F 0 1 N N N 22.801 13.599 18.332 2.578   3.350  -2.343 F2   318 2  
318 N1   N1   N 0 1 N N N 23.591 11.897 23.332 -0.152  -0.441 -0.610 N1   318 3  
318 C1   C1   C 0 1 N N S 22.446 11.020 23.013 -1.442  0.178  -0.296 C1   318 4  
318 C2   C2   C 0 1 N N S 21.988 10.161 24.236 -2.550  -0.872 -0.401 C2   318 5  
318 O1   O1   O 0 1 N N N 20.967 9.244  23.811 -2.662  -1.312 -1.756 O1   318 6  
318 C3   C3   C 0 1 N N S 21.430 11.040 25.378 -3.879  -0.258 0.047  C3   318 7  
318 N2   N2   N 0 1 N N N 21.199 10.200 26.580 -3.796  0.174  1.462  N2   318 8  
318 C4   C4   C 0 1 N N N 19.895 10.662 27.128 -5.159  -0.092 1.976  C4   318 9  
318 N3   N3   N 0 1 N N N 19.283 11.457 26.069 -5.697  -1.186 1.158  N3   318 10 
318 C5   C5   C 0 1 N N N 20.101 11.702 25.045 -4.975  -1.301 0.026  C5   318 11 
318 C6   C6   C 0 1 N N N 22.783 10.115 21.829 -1.719  1.312  -1.285 C6   318 12 
318 C7   C7   C 0 1 N N N 23.353 13.224 23.445 0.986   0.090  -0.121 C7   318 13 
318 O2   O2   O 0 1 N N N 19.856 12.342 24.023 -5.170  -2.106 -0.861 O2   318 14 
318 C8   C8   C 0 1 N N N 17.894 11.902 26.205 -6.844  -2.024 1.518  C8   318 15 
318 C9   C9   C 0 1 Y N N 16.964 11.290 25.184 -8.109  -1.397 0.993  C9   318 16 
318 C10  C10  C 0 1 Y N N 16.209 12.136 24.319 -8.566  -1.718 -0.272 C10  318 17 
318 C11  C11  C 0 1 Y N N 15.326 11.566 23.353 -9.727  -1.143 -0.754 C11  318 18 
318 C12  C12  C 0 1 Y N N 15.197 10.150 23.254 -10.431 -0.247 0.028  C12  318 19 
318 C13  C13  C 0 1 Y N N 15.951 9.302  24.119 -9.975  0.073  1.293  C13  318 20 
318 C14  C14  C 0 1 Y N N 16.835 9.873  25.084 -8.816  -0.505 1.777  C14  318 21 
318 C15  C15  C 0 1 Y N N 23.473 10.886 20.725 -0.697  2.403  -1.096 C15  318 22 
318 C16  C16  C 0 1 Y N N 22.779 11.918 20.030 0.484   2.375  -1.814 C16  318 23 
318 C17  C17  C 0 1 Y N N 23.436 12.633 18.990 1.424   3.378  -1.641 C17  318 24 
318 C18  C18  C 0 1 Y N N 24.777 12.322 18.643 1.180   4.408  -0.750 C18  318 25 
318 C19  C19  C 0 1 Y N N 25.467 11.294 19.334 -0.003  4.435  -0.031 C19  318 26 
318 C20  C20  C 0 1 Y N N 24.820 10.573 20.378 -0.944  3.435  -0.210 C20  318 27 
318 O3   O3   O 0 1 N N N 22.230 13.697 23.294 0.942   1.081  0.581  O3   318 28 
318 C21  C21  C 0 1 Y N N 24.528 14.047 23.752 2.289   -0.535 -0.438 C21  318 29 
318 C22  C22  C 0 1 Y N N 25.821 13.618 23.341 3.466   0.012  0.067  C22  318 30 
318 C23  C23  C 0 1 Y N N 26.966 14.426 23.626 4.689   -0.582 -0.237 C23  318 31 
318 C24  C24  C 0 1 Y N N 26.806 15.663 24.332 4.727   -1.721 -1.044 C24  318 32 
318 C25  C25  C 0 1 Y N N 25.509 16.094 24.743 3.556   -2.258 -1.541 C25  318 33 
318 C26  C26  C 0 1 Y N N 24.368 15.289 24.453 2.340   -1.678 -1.240 C26  318 34 
318 C27  C27  C 0 1 N N N 25.346 17.368 25.464 3.604   -3.488 -2.412 C27  318 35 
318 C28  C28  C 0 1 N N N 28.312 13.981 23.214 5.944   -0.008 0.294  C28  318 36 
318 O4   O4   O 0 1 N N N 29.197 13.776 24.039 6.135   1.191  0.239  O4   318 37 
318 N4   N4   N 0 1 N N N 28.549 13.795 21.873 6.876   -0.815 0.839  N4   318 38 
318 C29  C29  C 0 1 N N N 29.882 13.351 21.502 8.060   -0.237 1.480  C29  318 39 
318 C30  C30  C 0 1 N N N 29.870 11.879 21.053 7.770   0.003  2.963  C30  318 40 
318 C31  C31  C 0 1 N N N 29.149 10.920 22.044 9.006   0.606  3.633  C31  318 41 
318 C32  C32  C 0 1 N N N 27.568 14.020 20.818 6.706   -2.269 0.789  C32  318 42 
318 C33  C33  C 0 1 N N N 28.152 14.972 19.784 7.518   -2.838 -0.376 C33  318 43 
318 C34  C34  C 0 1 N N N 28.706 16.258 20.442 7.235   -4.335 -0.512 C34  318 44 
318 HN1  HN1  H 0 1 N N N 24.510 11.523 23.460 -0.118  -1.234 -1.167 HN1  318 45 
318 H1   H1   H 0 1 N N N 21.605 11.676 22.745 -1.416  0.578  0.718  H1   318 46 
318 H2   H2   H 0 1 N N N 22.866 9.620  24.618 -2.309  -1.721 0.238  H2   318 47 
318 HO1  HO1  H 0 1 N N N 20.397 9.042  24.544 -2.877  -0.607 -2.382 HO1  318 48 
318 H3   H3   H 0 1 N N N 22.181 11.826 25.545 -4.142  0.584  -0.593 H3   318 49 
318 HN2  HN2  H 0 1 N N N 21.162 9.230  26.338 -3.108  -0.365 1.966  HN2  318 50 
318 H4   H4   H 0 1 N N N 19.257 9.805  27.391 -5.113  -0.394 3.023  H4   318 51 
318 H4A  H4A  H 0 1 N N N 20.028 11.248 28.049 -5.780  0.797  1.869  H4A  318 52 
318 H6   H6   H 0 1 N N N 23.452 9.313  22.174 -1.657  0.929  -2.304 H6   318 53 
318 H6A  H6A  H 0 1 N N N 21.845 9.701  21.430 -2.716  1.714  -1.108 H6A  318 54 
318 H8   H8   H 0 1 N N N 17.539 11.617 27.206 -6.720  -3.015 1.081  H8   318 55 
318 H8A  H8A  H 0 1 N N N 17.883 12.990 26.046 -6.904  -2.111 2.603  H8A  318 56 
318 H10  H10  H 0 1 N N N 16.305 13.209 24.395 -8.016  -2.418 -0.884 H10  318 57 
318 H11  H11  H 0 1 N N N 14.756 12.207 22.697 -10.083 -1.393 -1.743 H11  318 58 
318 H12  H12  H 0 1 N N N 14.528 9.719  22.524 -11.337 0.203  -0.349 H12  318 59 
318 H13  H13  H 0 1 N N N 15.853 8.229  24.044 -10.525 0.773  1.905  H13  318 60 
318 H14  H14  H 0 1 N N N 17.406 9.232  25.739 -8.462  -0.258 2.767  H14  318 61 
318 H16  H16  H 0 1 N N N 21.759 12.157 20.291 0.674   1.571  -2.510 H16  318 62 
318 H18  H18  H 0 1 N N N 25.271 12.868 17.853 1.912   5.190  -0.614 H18  318 63 
318 H20  H20  H 0 1 N N N 25.348 9.792  20.905 -1.869  3.458  0.347  H20  318 64 
318 H22  H22  H 0 1 N N N 25.938 12.683 22.814 3.431   0.893  0.690  H22  318 65 
318 H24  H24  H 0 1 N N N 27.670 16.271 24.554 5.674   -2.183 -1.281 H24  318 66 
318 H26  H26  H 0 1 N N N 23.385 15.614 24.761 1.428   -2.105 -1.628 H26  318 67 
318 H27  H27  H 0 1 N N N 25.305 17.175 26.546 3.534   -4.378 -1.787 H27  318 68 
318 H27A H27A H 0 0 N N N 26.198 18.027 25.241 2.770   -3.469 -3.113 H27A 318 69 
318 H27B H27B H 0 0 N N N 24.413 17.854 25.143 4.544   -3.504 -2.964 H27B 318 70 
318 H29  H29  H 0 1 N N N 30.248 13.974 20.673 8.899   -0.925 1.381  H29  318 71 
318 H29A H29A H 0 0 N N N 30.539 13.445 22.379 8.308   0.710  1.000  H29A 318 72 
318 H30  H30  H 0 1 N N N 29.348 11.823 20.086 6.931   0.691  3.063  H30  318 73 
318 H30A H30A H 0 0 N N N 30.919 11.552 20.997 7.522   -0.944 3.443  H30A 318 74 
318 H31  H31  H 0 1 N N N 28.979 9.949  21.557 9.254   1.553  3.154  H31  318 75 
318 H31A H31A H 0 0 N N N 29.775 10.777 22.937 8.800   0.778  4.690  H31A 318 76 
318 H31B H31B H 0 0 N N N 28.183 11.356 22.339 9.846   -0.082 3.534  H31B 318 77 
318 H32  H32  H 0 1 N N N 27.319 13.063 20.337 7.056   -2.708 1.724  H32  318 78 
318 H32A H32A H 0 0 N N N 26.656 14.459 21.250 5.652   -2.507 0.648  H32A 318 79 
318 H33  H33  H 0 1 N N N 28.972 14.462 19.257 7.235   -2.330 -1.298 H33  318 80 
318 H33A H33A H 0 0 N N N 27.350 15.259 19.087 8.581   -2.685 -0.188 H33A 318 81 
318 H34  H34  H 0 1 N N N 28.837 16.091 21.521 7.517   -4.844 0.410  H34  318 82 
318 H34A H34A H 0 0 N N N 29.676 16.513 19.990 6.172   -4.489 -0.700 H34A 318 83 
318 H34B H34B H 0 0 N N N 27.998 17.085 20.283 7.813   -4.741 -1.342 H34B 318 84 
# 
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 
318 F1  C19  SING N N 1  
318 F2  C17  SING N N 2  
318 N1  C1   SING N N 3  
318 N1  C7   SING N N 4  
318 C1  C2   SING N N 5  
318 C1  C6   SING N N 6  
318 C2  O1   SING N N 7  
318 C2  C3   SING N N 8  
318 C3  N2   SING N N 9  
318 C3  C5   SING N N 10 
318 N2  C4   SING N N 11 
318 C4  N3   SING N N 12 
318 N3  C5   SING N N 13 
318 N3  C8   SING N N 14 
318 C5  O2   DOUB N N 15 
318 C6  C15  SING N N 16 
318 C7  O3   DOUB N N 17 
318 C7  C21  SING N N 18 
318 C8  C9   SING N N 19 
318 C9  C10  DOUB N N 20 
318 C9  C14  SING N N 21 
318 C10 C11  SING N N 22 
318 C11 C12  DOUB N N 23 
318 C12 C13  SING N N 24 
318 C13 C14  DOUB N N 25 
318 C15 C16  DOUB N N 26 
318 C15 C20  SING N N 27 
318 C16 C17  SING N N 28 
318 C17 C18  DOUB N N 29 
318 C18 C19  SING N N 30 
318 C19 C20  DOUB N N 31 
318 C21 C22  DOUB Y N 32 
318 C21 C26  SING Y N 33 
318 C22 C23  SING Y N 34 
318 C23 C24  DOUB N N 35 
318 C23 C28  SING Y N 36 
318 C24 C25  SING N N 37 
318 C25 C26  DOUB Y N 38 
318 C25 C27  SING N N 39 
318 C28 O4   DOUB Y N 40 
318 C28 N4   SING N N 41 
318 N4  C29  SING N N 42 
318 N4  C32  SING Y N 43 
318 C29 C30  SING Y N 44 
318 C30 C31  SING Y N 45 
318 C32 C33  SING N N 46 
318 C33 C34  SING Y N 47 
318 N1  HN1  SING Y N 48 
318 C1  H1   SING N N 49 
318 C2  H2   SING Y N 50 
318 O1  HO1  SING N N 51 
318 C3  H3   SING Y N 52 
318 N2  HN2  SING Y N 53 
318 C4  H4   SING Y N 54 
318 C4  H4A  SING N N 55 
318 C6  H6   SING Y N 56 
318 C6  H6A  SING N N 57 
318 C8  H8   SING Y N 58 
318 C8  H8A  SING N N 59 
318 C10 H10  SING Y N 60 
318 C11 H11  SING N N 61 
318 C12 H12  SING N N 62 
318 C13 H13  SING N N 63 
318 C14 H14  SING N N 64 
318 C16 H16  SING N N 65 
318 C18 H18  SING N N 66 
318 C20 H20  SING N N 67 
318 C22 H22  SING N N 68 
318 C24 H24  SING N N 69 
318 C26 H26  SING N N 70 
318 C27 H27  SING N N 71 
318 C27 H27A SING N N 72 
318 C27 H27B SING N N 73 
318 C29 H29  SING N N 74 
318 C29 H29A SING N N 75 
318 C30 H30  SING N N 76 
318 C30 H30A SING N N 77 
318 C31 H31  SING N N 78 
318 C31 H31A SING N N 79 
318 C31 H31B SING N N 80 
318 C32 H32  SING N N 81 
318 C32 H32A SING N N 82 
318 C33 H33  SING N N 83 
318 C33 H33A SING N N 84 
318 C34 H34  SING N N 85 
318 C34 H34A SING N N 86 
318 C34 H34B SING N N 87 
# 
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 
318 SMILES           ACDLabs              10.04 O=C(N(CCC)CCC)c1cc(cc(c1)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C4C(=O)N(Cc3ccccc3)CN4)C 
318 InChI            InChI                1.02b 
InChI=1/C34H40F2N4O4/c1-4-11-39(12-5-2)33(43)26-14-22(3)13-25(18-26)32(42)38-29(17-24-15-27(35)19-28(36)16-24)31(41)30-34(44)40(21-37-30)20-23-9-7-6-8-10-23/h6-10,13-16,18-19,29-31,37,41H,4-5,11-12,17,20-21H2,1-3H3,(H,38,42)/t29-,30-,31-/m0/s1/f/h38H 
318 InChIKey         InChI                1.02b HZWNNIVRFLRAQW-WSEXFWMLDA 
318 SMILES_CANONICAL CACTVS               3.341 CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]3NCN(Cc4ccccc4)C3=O 
318 SMILES           CACTVS               3.341 CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[CH](Cc2cc(F)cc(F)c2)[CH](O)[CH]3NCN(Cc4ccccc4)C3=O 
318 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2cc(cc(c2)F)F)[C@@H]([C@H]3C(=O)N(CN3)Cc4ccccc4)O)C 
318 SMILES           "OpenEye OEToolkits" 1.5.0 CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(Cc2cc(cc(c2)F)F)C(C3C(=O)N(CN3)Cc4ccccc4)O)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 
318 "SYSTEMATIC NAME" ACDLabs              10.04 "N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide"                 
318 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-5-oxo-1-(phenylmethyl)imidazolidin-4-yl]propan-2-yl]-5-methyl-N',N'-dipropyl-benzene-1,3-dicarboxamide" 
# 
