data_C48
# 
_chem_comp.id                                    C48 
_chem_comp.name                                  N1-(1-DIMETHYLCARBAMOYL-2-PHENYL-ETHYL)-2-OXO-N4-(2-PYRIDIN-2-YL-ETHYL)-SUCCINAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H26 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-08-30 
_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                        410.466 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C48 
_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        1CVZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
C48 O1   O1   O 0 1 N N N 19.669 10.157 15.062 -0.124 -0.788 -2.012  O1   C48 1  
C48 O2   O2   O 0 1 N N N 20.813 10.085 18.597 -0.061 -0.911 0.222   O2   C48 2  
C48 O3   O3   O 0 1 N N N 21.784 13.023 18.406 0.950  1.870  1.934   O3   C48 3  
C48 O4   O4   O 0 1 N N N 20.572 11.816 22.768 2.593  1.259  5.092   O4   C48 4  
C48 N5   N5   N 0 1 N N N 20.421 12.216 20.041 0.343  -0.066 2.830   N5   C48 5  
C48 N6   N6   N 0 1 N N N 22.376 13.155 22.789 2.746  -0.746 4.156   N6   C48 6  
C48 N7   N7   N 0 1 N N N 18.546 8.984  16.667 0.404  0.965  -3.263  N7   C48 7  
C48 N8   N8   N 0 1 Y N N 17.270 6.191  13.412 0.708  -0.711 -7.256  N8   C48 8  
C48 C9   C9   C 0 1 N N N 19.458 9.866  16.215 0.258  0.361  -2.067  C9   C48 9  
C48 C10  C10  C 0 1 N N N 19.398 11.108 17.115 0.569  1.114  -0.800  C10  C48 10 
C48 C11  C11  C 0 1 N N N 20.722 11.075 17.880 0.325  0.220  0.388   C11  C48 11 
C48 C12  C12  C 0 1 N N N 21.022 12.200 18.846 0.561  0.733  1.767   C12  C48 12 
C48 C13  C13  C 0 1 N N S 20.687 13.331 20.940 0.574  0.437  4.186   C13  C48 13 
C48 C14  C14  C 0 1 N N N 19.418 14.223 21.180 -0.221 -0.404 5.186   C14  C48 14 
C48 C15  C15  C 0 1 Y N N 19.601 15.349 22.202 -1.689 -0.314 4.861   C15  C48 15 
C48 C16  C16  C 0 1 Y N N 20.295 16.516 21.892 -2.262 -1.224 3.992   C16  C48 16 
C48 C17  C17  C 0 1 Y N N 20.441 17.537 22.884 -3.609 -1.141 3.694   C17  C48 17 
C48 C18  C18  C 0 1 Y N N 19.896 17.378 24.161 -4.384 -0.149 4.265   C18  C48 18 
C48 C19  C19  C 0 1 Y N N 19.195 16.211 24.491 -3.812 0.760  5.135   C19  C48 19 
C48 C20  C20  C 0 1 Y N N 19.040 15.179 23.511 -2.465 0.674  5.436   C20  C48 20 
C48 C21  C21  C 0 1 N N N 21.232 12.712 22.256 2.043  0.347  4.511   C21  C48 21 
C48 C22  C22  C 0 1 N N N 23.251 14.218 22.266 2.112  -1.797 3.357   C22  C48 22 
C48 C23  C23  C 0 1 N N N 22.859 12.547 24.034 4.145  -0.884 4.570   C23  C48 23 
C48 C24  C24  C 0 1 N N N 17.650 8.190  15.793 0.102  0.233  -4.496  C24  C48 24 
C48 C25  C25  C 0 1 N N N 18.054 6.777  15.648 0.350  1.141  -5.702  C25  C48 25 
C48 C26  C26  C 0 1 Y N N 17.111 5.999  14.766 0.039  0.388  -6.970  C26  C48 26 
C48 C27  C27  C 0 1 Y N N 16.132 5.142  15.319 -0.940 0.861  -7.822  C27  C48 27 
C48 C28  C28  C 0 1 Y N N 15.293 4.462  14.393 -1.219 0.161  -8.986  C28  C48 28 
C48 C29  C29  C 0 1 Y N N 15.426 4.635  13.037 -0.498 -0.993 -9.250  C29  C48 29 
C48 C30  C30  C 0 1 Y N N 16.435 5.511  12.564 0.466  -1.404 -8.351  C30  C48 30 
C48 HN5  HN5  H 0 1 N N N 19.802 11.432 20.252 0.032  -0.976 2.697   HN5  C48 31 
C48 HN7  HN7  H 0 1 N N N 18.533 8.916  17.684 0.710  1.885  -3.308  HN7  C48 32 
C48 H101 1H10 H 0 0 N N N 19.207 12.061 16.568 -0.072 1.992  -0.732  H101 C48 33 
C48 H102 2H10 H 0 0 N N N 18.493 11.159 17.765 1.613  1.427  -0.810  H102 C48 34 
C48 H13  H13  H 0 1 N N N 21.434 14.026 20.492 0.252  1.476  4.248   H13  C48 35 
C48 H141 1H14 H 0 0 N N N 19.050 14.637 20.212 0.101  -1.443 5.124   H141 C48 36 
C48 H142 2H14 H 0 0 N N N 18.547 13.585 21.461 -0.048 -0.029 6.195   H142 C48 37 
C48 H16  H16  H 0 1 N N N 20.720 16.629 20.880 -1.657 -1.999 3.546   H16  C48 38 
C48 H17  H17  H 0 1 N N N 20.986 18.468 22.659 -4.057 -1.852 3.014   H17  C48 39 
C48 H18  H18  H 0 1 N N N 20.019 18.176 24.911 -5.437 -0.084 4.031   H18  C48 40 
C48 H19  H19  H 0 1 N N N 18.772 16.106 25.504 -4.417 1.535  5.581   H19  C48 41 
C48 H20  H20  H 0 1 N N N 18.490 14.256 23.763 -2.018 1.385  6.116   H20  C48 42 
C48 H221 1H22 H 0 0 N N N 24.204 14.587 22.710 2.798  -2.637 3.250   H221 C48 43 
C48 H222 2H22 H 0 0 N N N 23.493 13.927 21.217 1.202  -2.133 3.855   H222 C48 44 
C48 H223 3H22 H 0 0 N N N 22.602 15.116 22.142 1.863  -1.404 2.371   H223 C48 45 
C48 H231 1H23 H 0 0 N N N 23.812 12.916 24.478 4.413  -0.057 5.227   H231 C48 46 
C48 H232 2H23 H 0 0 N N N 22.054 12.613 24.802 4.275  -1.827 5.101   H232 C48 47 
C48 H233 3H23 H 0 0 N N N 22.931 11.443 23.891 4.787  -0.871 3.689   H233 C48 48 
C48 H241 1H24 H 0 0 N N N 16.594 8.261  16.144 0.744  -0.644 -4.564  H241 C48 49 
C48 H242 2H24 H 0 0 N N N 17.548 8.673  14.793 -0.941 -0.079 -4.485  H242 C48 50 
C48 H251 1H25 H 0 0 N N N 19.105 6.694  15.285 -0.292 2.019  -5.634  H251 C48 51 
C48 H252 2H25 H 0 0 N N N 18.170 6.287  16.643 1.394  1.454  -5.713  H252 C48 52 
C48 H27  H27  H 0 1 N N N 16.028 5.011  16.409 -1.483 1.764  -7.585  H27  C48 53 
C48 H28  H28  H 0 1 N N N 14.506 3.771  14.741 -1.979 0.507  -9.671  H28  C48 54 
C48 H29  H29  H 0 1 N N N 14.749 4.092  12.355 -0.688 -1.563 -10.147 H29  C48 55 
C48 H30  H30  H 0 1 N N N 16.577 5.671  11.482 1.032  -2.303 -8.549  H30  C48 56 
# 
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 
C48 O1  C9   DOUB N N 1  
C48 O2  C11  DOUB N N 2  
C48 O3  C12  DOUB N N 3  
C48 O4  C21  DOUB N N 4  
C48 N5  C12  SING N N 5  
C48 N5  C13  SING N N 6  
C48 N5  HN5  SING N N 7  
C48 N6  C21  SING N N 8  
C48 N6  C22  SING N N 9  
C48 N6  C23  SING N N 10 
C48 N7  C9   SING N N 11 
C48 N7  C24  SING N N 12 
C48 N7  HN7  SING N N 13 
C48 N8  C26  DOUB Y N 14 
C48 N8  C30  SING Y N 15 
C48 C9  C10  SING N N 16 
C48 C10 C11  SING N N 17 
C48 C10 H101 SING N N 18 
C48 C10 H102 SING N N 19 
C48 C11 C12  SING N N 20 
C48 C13 C14  SING N N 21 
C48 C13 C21  SING N N 22 
C48 C13 H13  SING N N 23 
C48 C14 C15  SING N N 24 
C48 C14 H141 SING N N 25 
C48 C14 H142 SING N N 26 
C48 C15 C16  DOUB Y N 27 
C48 C15 C20  SING Y N 28 
C48 C16 C17  SING Y N 29 
C48 C16 H16  SING N N 30 
C48 C17 C18  DOUB Y N 31 
C48 C17 H17  SING N N 32 
C48 C18 C19  SING Y N 33 
C48 C18 H18  SING N N 34 
C48 C19 C20  DOUB Y N 35 
C48 C19 H19  SING N N 36 
C48 C20 H20  SING N N 37 
C48 C22 H221 SING N N 38 
C48 C22 H222 SING N N 39 
C48 C22 H223 SING N N 40 
C48 C23 H231 SING N N 41 
C48 C23 H232 SING N N 42 
C48 C23 H233 SING N N 43 
C48 C24 C25  SING N N 44 
C48 C24 H241 SING N N 45 
C48 C24 H242 SING N N 46 
C48 C25 C26  SING N N 47 
C48 C25 H251 SING N N 48 
C48 C25 H252 SING N N 49 
C48 C26 C27  SING Y N 50 
C48 C27 C28  DOUB Y N 51 
C48 C27 H27  SING N N 52 
C48 C28 C29  SING Y N 53 
C48 C28 H28  SING N N 54 
C48 C29 C30  DOUB Y N 55 
C48 C29 H29  SING N N 56 
C48 C30 H30  SING N N 57 
# 
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 
C48 SMILES           ACDLabs              10.04 O=C(N(C)C)C(NC(=O)C(=O)CC(=O)NCCc1ncccc1)Cc2ccccc2                                                                                                                               
C48 InChI            InChI                1.02b InChI=1/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18H,11,13-15H2,1-2H3,(H,24,28)(H,25,29)/t18-/m0/s1/f/h24-25H 
C48 InChIKey         InChI                1.02b ZPFPZRVOBBMZMP-IVLFRCMFDK                                                                                                                                                        
C48 SMILES_CANONICAL CACTVS               3.341 CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)CC(=O)NCCc2ccccn2                                                                                                                           
C48 SMILES           CACTVS               3.341 CN(C)C(=O)[CH](Cc1ccccc1)NC(=O)C(=O)CC(=O)NCCc2ccccn2                                                                                                                            
C48 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)CC(=O)NCCc2ccccn2                                                                                                                           
C48 SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)C(=O)C(Cc1ccccc1)NC(=O)C(=O)CC(=O)NCCc2ccccn2                                                                                                                               
# 
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 
C48 "SYSTEMATIC NAME" ACDLabs              10.04 N~1~-[(1S)-1-benzyl-2-(dimethylamino)-2-oxoethyl]-2-oxo-N~4~-(2-pyridin-2-ylethyl)butanediamide   
C48 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S)-1-dimethylamino-1-oxo-3-phenyl-propan-2-yl]-2-oxo-N'-(2-pyridin-2-ylethyl)butanediamide" 
# 
