data_4DP
# 
_chem_comp.id                                    4DP 
_chem_comp.name                                  "3-[5-(DIMETHYLAMINO)-1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL]-L-ALANINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C13 H15 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               TRP 
_chem_comp.pdbx_synonyms                         "4-(N,N-DIMETHYLAMINO)PHTHALIMIDOALANYL; DAPA" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-10-25 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        277.276 
_chem_comp.one_letter_code                       W 
_chem_comp.three_letter_code                     4DP 
_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        ? 
_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 
4DP OAP  OAP  O 0 1 N N N -25.561 64.445 13.703 -2.845 -4.293 0.238  OAP  4DP 1  
4DP CAJ  CAJ  C 0 1 N N N -26.768 64.320 13.892 -3.392 -3.231 0.471  CAJ  4DP 2  
4DP CAL  CAL  C 0 1 Y N N -27.681 65.365 13.954 -2.711 -1.936 0.442  CAL  4DP 3  
4DP CAG  CAG  C 0 1 Y N N -27.557 66.741 13.814 -1.394 -1.633 0.164  CAG  4DP 4  
4DP CAH  CAH  C 0 1 Y N N -28.686 67.549 13.888 -1.027 -0.285 0.212  CAH  4DP 5  
4DP NAM  NAM  N 0 1 N N N -28.555 68.857 13.668 0.308  0.085  -0.064 NAM  4DP 6  
4DP CAD  CAD  C 0 1 N N N -29.702 69.768 13.789 0.886  1.256  0.561  CAD  4DP 7  
4DP CAC  CAC  C 0 1 N N N -27.234 69.402 13.324 1.117  -0.711 -0.964 CAC  4DP 8  
4DP CAE  CAE  C 0 1 Y N N -29.935 66.973 14.102 -1.971 0.712  0.531  CAE  4DP 9  
4DP CAF  CAF  C 0 1 Y N N -30.059 65.594 14.240 -3.300 0.382  0.808  CAF  4DP 10 
4DP CAK  CAK  C 0 1 Y N N -28.926 64.790 14.165 -3.640 -0.955 0.755  CAK  4DP 11 
4DP CAI  CAI  C 0 1 N N N -28.707 63.418 14.218 -4.927 -1.607 0.990  CAI  4DP 12 
4DP OAO  OAO  O 0 1 N N N -29.575 62.560 14.378 -5.950 -1.016 1.285  OAO  4DP 13 
4DP NAN  NAN  N 0 1 N N N -27.413 63.168 14.048 -4.701 -2.955 0.807  NAN  4DP 14 
4DP CB   CB   C 0 1 N N N -26.814 61.830 13.947 -5.725 -3.970 0.951  CB   4DP 15 
4DP CA   CA   C 0 1 N N S -26.452 61.205 15.296 -5.408 -4.949 2.074  CA   4DP 16 
4DP C    C    C 0 1 N N N -26.037 59.778 15.005 -5.292 -4.211 3.393  C    4DP 17 
4DP O    O    O 0 1 N N N -24.874 59.522 14.699 -6.227 -3.946 4.138  O    4DP 18 
4DP N    N    N 0 1 N N N -25.315 61.897 15.918 -6.441 -5.943 2.234  N    4DP 19 
4DP OXT  OXT  O 0 1 N Y N -26.975 58.845 15.084 -4.015 -3.822 3.646  OXT  4DP 20 
4DP HAG  HAG  H 0 1 N N N -26.586 67.183 13.648 -0.676 -2.408 -0.080 HAG  4DP 21 
4DP HAD1 1HAD H 0 0 N N N -29.880 69.996 14.850 1.953  1.100  0.738  HAD1 4DP 22 
4DP HAD2 2HAD H 0 0 N N N -29.489 70.700 13.245 0.396  1.455  1.518  HAD2 4DP 23 
4DP HAD3 3HAD H 0 0 N N N -30.596 69.290 13.362 0.761  2.130  -0.085 HAD3 4DP 24 
4DP HAC1 1HAC H 0 0 N N N -27.165 69.538 12.235 0.821  -1.762 -0.905 HAC1 4DP 25 
4DP HAC2 2HAC H 0 0 N N N -27.096 70.372 13.824 2.174  -0.628 -0.696 HAC2 4DP 26 
4DP HAC3 3HAC H 0 0 N N N -26.452 68.704 13.656 0.988  -0.366 -1.993 HAC3 4DP 27 
4DP HAE  HAE  H 0 1 N N N -30.813 67.600 14.161 -1.669 1.757  0.563  HAE  4DP 28 
4DP HAF  HAF  H 0 1 N N N -31.030 65.150 14.404 -4.026 1.149  1.052  HAF  4DP 29 
4DP HB3  1HB  H 0 1 N N N -27.540 61.170 13.451 -5.813 -4.485 -0.012 HB3  4DP 30 
4DP HB2  2HB  H 0 1 N N N -25.876 61.941 13.383 -6.668 -3.447 1.139  HB2  4DP 31 
4DP HA   HA   H 0 1 N N N -27.309 61.271 15.983 -4.485 -5.507 1.882  HA   4DP 32 
4DP H    1HN  H 0 1 N N N -24.604 62.054 15.232 -6.204 -6.831 2.640  H    4DP 33 
4DP H2   2HN  H 0 1 N Y N -25.621 62.774 16.288 -7.318 -5.814 1.758  H2   4DP 34 
4DP HXT  HOXT H 0 1 N Y N -26.599 57.999 14.873 -3.890 -3.310 4.473  HXT  4DP 35 
# 
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 
4DP OAP CAJ  DOUB N N 1  
4DP CAJ CAL  SING N N 2  
4DP CAJ NAN  SING N N 3  
4DP CAL CAG  SING Y N 4  
4DP CAL CAK  DOUB Y N 5  
4DP CAG CAH  DOUB Y N 6  
4DP CAG HAG  SING N N 7  
4DP CAH NAM  SING N N 8  
4DP CAH CAE  SING Y N 9  
4DP NAM CAC  SING N N 10 
4DP NAM CAD  SING N N 11 
4DP CAD HAD1 SING N N 12 
4DP CAD HAD2 SING N N 13 
4DP CAD HAD3 SING N N 14 
4DP CAC HAC1 SING N N 15 
4DP CAC HAC2 SING N N 16 
4DP CAC HAC3 SING N N 17 
4DP CAE CAF  DOUB Y N 18 
4DP CAE HAE  SING N N 19 
4DP CAF CAK  SING Y N 20 
4DP CAF HAF  SING N N 21 
4DP CAK CAI  SING N N 22 
4DP CAI NAN  SING N N 23 
4DP CAI OAO  DOUB N N 24 
4DP NAN CB   SING N N 25 
4DP CB  CA   SING N N 26 
4DP CB  HB3  SING N N 27 
4DP CB  HB2  SING N N 28 
4DP CA  C    SING N N 29 
4DP CA  N    SING N N 30 
4DP CA  HA   SING N N 31 
4DP C   O    DOUB N N 32 
4DP C   OXT  SING N N 33 
4DP N   H    SING N N 34 
4DP N   H2   SING N N 35 
4DP OXT HXT  SING N N 36 
# 
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 
4DP SMILES           ACDLabs              10.04 "O=C(O)C(N)CN2C(=O)c1ccc(cc1C2=O)N(C)C"                                                                                        
4DP InChI            InChI                1.02b "InChI=1/C13H15N3O4/c1-15(2)7-3-4-8-9(5-7)12(18)16(11(8)17)6-10(14)13(19)20/h3-5,10H,6,14H2,1-2H3,(H,19,20)/t10-/m0/s1/f/h19H" 
4DP InChIKey         InChI                1.02b NLRIIORQBUXJMD-OVCPKLRBDP                                                                                                      
4DP SMILES_CANONICAL CACTVS               3.341 "CN(C)c1ccc2C(=O)N(C[C@H](N)C(O)=O)C(=O)c2c1"                                                                                  
4DP SMILES           CACTVS               3.341 "CN(C)c1ccc2C(=O)N(C[CH](N)C(O)=O)C(=O)c2c1"                                                                                   
4DP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)c1ccc2c(c1)C(=O)N(C2=O)C[C@@H](C(=O)O)N"                                                                                 
4DP SMILES           "OpenEye OEToolkits" 1.5.0 "CN(C)c1ccc2c(c1)C(=O)N(C2=O)CC(C(=O)O)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 
4DP "SYSTEMATIC NAME" ACDLabs              10.04 "3-[5-(dimethylamino)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]-L-alanine" 
4DP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(5-dimethylamino-1,3-dioxo-isoindol-2-yl)propanoic acid" 
# 
