data_DQ6
# 
_chem_comp.id                                    DQ6 
_chem_comp.name                                  "(2S)-2-AMINO-5-(3-METHYLPHENYL)-5,5-DIPHENYLPROPANOIC ACID" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H25 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-10-24 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        359.461 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DQ6 
_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        4A50 
_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 
DQ6 CAA  CAA  C 0 1 N N N 17.002 6.449  -21.420 5.398  -0.578 -0.189 CAA  DQ6 1  
DQ6 CAV  CAV  C 0 1 Y N N 16.053 7.301  -22.255 4.139  -0.622 0.639  CAV  DQ6 2  
DQ6 CAR  CAR  C 0 1 Y N N 14.867 6.742  -22.728 2.923  -0.300 0.065  CAR  DQ6 3  
DQ6 CAL  CAL  C 0 1 Y N N 16.384 8.629  -22.526 4.200  -0.989 1.970  CAL  DQ6 4  
DQ6 CAK  CAK  C 0 1 Y N N 15.514 9.403  -23.290 3.046  -1.028 2.730  CAK  DQ6 5  
DQ6 CAQ  CAQ  C 0 1 Y N N 14.319 8.848  -23.755 1.831  -0.701 2.158  CAQ  DQ6 6  
DQ6 CAY  CAY  C 0 1 Y N N 13.999 7.507  -23.503 1.769  -0.340 0.825  CAY  DQ6 7  
DQ6 CBA  CBA  C 0 1 N N N 12.660 6.934  -24.031 0.444  0.012  0.200  CBA  DQ6 8  
DQ6 CAX  CAX  C 0 1 Y N N 12.617 5.450  -24.431 0.239  -0.815 -1.043 CAX  DQ6 9  
DQ6 CAO  CAO  C 0 1 Y N N 11.416 4.747  -24.313 0.282  -0.215 -2.287 CAO  DQ6 10 
DQ6 CAI  CAI  C 0 1 Y N N 11.321 3.410  -24.699 0.095  -0.973 -3.428 CAI  DQ6 11 
DQ6 CAF  CAF  C 0 1 Y N N 12.438 2.772  -25.232 -0.135 -2.332 -3.324 CAF  DQ6 12 
DQ6 CAJ  CAJ  C 0 1 Y N N 13.634 3.476  -25.370 -0.177 -2.933 -2.079 CAJ  DQ6 13 
DQ6 CAP  CAP  C 0 1 Y N N 13.720 4.816  -24.990 0.015  -2.175 -0.939 CAP  DQ6 14 
DQ6 CAT  CAT  C 0 1 N N N 11.614 7.209  -22.945 -0.682 -0.277 1.195  CAT  DQ6 15 
DQ6 CB   CB   C 0 1 N N N 12.132 6.785  -21.575 -2.034 -0.025 0.524  CB   DQ6 16 
DQ6 CA   CA   C 0 1 N N S 11.050 6.925  -20.515 -3.159 -0.456 1.467  CA   DQ6 17 
DQ6 C    C    C 0 1 N N N 11.559 6.296  -19.184 -4.490 -0.096 0.857  C    DQ6 18 
DQ6 OXT  OXT  O 0 1 N N N 11.600 5.032  -19.096 -4.947 1.163  0.941  OXT  DQ6 19 
DQ6 O    O    O 0 1 N N N 11.942 7.097  -18.292 -5.145 -0.941 0.294  O    DQ6 20 
DQ6 N    N    N 0 1 N N N 10.763 8.367  -20.411 -3.094 -1.908 1.676  N    DQ6 21 
DQ6 CAW  CAW  C 0 1 Y N N 12.223 7.639  -25.313 0.431  1.475  -0.162 CAW  DQ6 22 
DQ6 CAM  CAM  C 0 1 Y N N 13.094 7.700  -26.398 1.476  2.292  0.227  CAM  DQ6 23 
DQ6 CAG  CAG  C 0 1 Y N N 12.716 8.356  -27.566 1.464  3.634  -0.105 CAG  DQ6 24 
DQ6 CAE  CAE  C 0 1 Y N N 11.447 8.916  -27.650 0.407  4.158  -0.826 CAE  DQ6 25 
DQ6 CAH  CAH  C 0 1 Y N N 10.564 8.830  -26.574 -0.637 3.341  -1.216 CAH  DQ6 26 
DQ6 CAN  CAN  C 0 1 Y N N 10.945 8.184  -25.401 -0.623 1.998  -0.888 CAN  DQ6 27 
DQ6 HAA1 HAA1 H 0 0 N N N 17.720 5.943  -22.082 5.839  0.416  -0.128 HAA1 DQ6 28 
DQ6 HAA2 HAA2 H 0 0 N N N 17.546 7.092  -20.713 6.107  -1.314 0.190  HAA2 DQ6 29 
DQ6 HAA3 HAA3 H 0 0 N N N 16.425 5.697  -20.862 5.157  -0.806 -1.228 HAA3 DQ6 30 
DQ6 HAR  HAR  H 0 1 N N N 14.621 5.717  -22.494 2.875  -0.017 -0.976 HAR  DQ6 31 
DQ6 HAL  HAL  H 0 1 N N N 17.303 9.051  -22.148 5.150  -1.245 2.417  HAL  DQ6 32 
DQ6 HAK  HAK  H 0 1 N N N 15.762 10.428 -23.522 3.093  -1.316 3.770  HAK  DQ6 33 
DQ6 HAQ  HAQ  H 0 1 N N N 13.631 9.462  -24.317 0.929  -0.732 2.751  HAQ  DQ6 34 
DQ6 HAT1 HAT1 H 0 0 N N N 11.387 8.285  -22.927 -0.624 -1.317 1.517  HAT1 DQ6 35 
DQ6 HAT2 HAT2 H 0 0 N N N 10.698 6.644  -23.175 -0.579 0.378  2.061  HAT2 DQ6 36 
DQ6 HAO  HAO  H 0 1 N N N 10.545 5.248  -23.916 0.461  0.847  -2.369 HAO  DQ6 37 
DQ6 HAP  HAP  H 0 1 N N N 14.643 5.360  -25.130 -0.014 -2.645 0.033  HAP  DQ6 38 
DQ6 HAI  HAI  H 0 1 N N N 10.390 2.875  -24.586 0.127  -0.504 -4.400 HAI  DQ6 39 
DQ6 HAF  HAF  H 0 1 N N N 12.379 1.738  -25.537 -0.282 -2.925 -4.215 HAF  DQ6 40 
DQ6 HAJ  HAJ  H 0 1 N N N 14.503 2.979  -25.775 -0.357 -3.995 -1.998 HAJ  DQ6 41 
DQ6 HB1C HB1C H 0 0 N N N 12.455 5.735  -21.622 -2.135 1.036  0.298  HB1C DQ6 42 
DQ6 HB2C HB2C H 0 0 N N N 12.987 7.420  -21.302 -2.093 -0.601 -0.400 HB2C DQ6 43 
DQ6 HA   HA   H 0 1 N N N 10.149 6.385  -20.841 -3.047 0.054  2.423  HA   DQ6 44 
DQ6 HN1  HN1  H 0 1 N N N 10.053 8.517  -19.723 -3.787 -2.209 2.345  HN1  DQ6 45 
DQ6 HN2  HN2  H 0 1 N N N 11.595 8.854  -20.144 -3.195 -2.405 0.803  HN2  DQ6 46 
DQ6 HXT  HXT  H 0 1 N N N 11.964 4.784  -18.254 -5.806 1.346  0.535  HXT  DQ6 47 
DQ6 HAM  HAM  H 0 1 N N N 14.067 7.236  -26.333 2.301  1.882  0.790  HAM  DQ6 48 
DQ6 HAN  HAN  H 0 1 N N N 10.259 8.107  -24.571 -1.437 1.358  -1.195 HAN  DQ6 49 
DQ6 HAG  HAG  H 0 1 N N N 13.401 8.429  -28.398 2.280  4.273  0.199  HAG  DQ6 50 
DQ6 HAE  HAE  H 0 1 N N N 11.143 9.421  -28.555 0.398  5.207  -1.085 HAE  DQ6 51 
DQ6 HAH  HAH  H 0 1 N N N 9.579  9.267  -26.651 -1.462 3.750  -1.779 HAH  DQ6 52 
# 
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 
DQ6 CAA CAV  SING N N 1  
DQ6 CAV CAR  SING Y N 2  
DQ6 CAV CAL  DOUB Y N 3  
DQ6 CAR CAY  DOUB Y N 4  
DQ6 CAL CAK  SING Y N 5  
DQ6 CAK CAQ  DOUB Y N 6  
DQ6 CAQ CAY  SING Y N 7  
DQ6 CAY CBA  SING N N 8  
DQ6 CBA CAX  SING N N 9  
DQ6 CBA CAT  SING N N 10 
DQ6 CBA CAW  SING N N 11 
DQ6 CAX CAO  SING Y N 12 
DQ6 CAX CAP  DOUB Y N 13 
DQ6 CAO CAI  DOUB Y N 14 
DQ6 CAI CAF  SING Y N 15 
DQ6 CAF CAJ  DOUB Y N 16 
DQ6 CAJ CAP  SING Y N 17 
DQ6 CAT CB   SING N N 18 
DQ6 CB  CA   SING N N 19 
DQ6 CA  C    SING N N 20 
DQ6 CA  N    SING N N 21 
DQ6 C   OXT  SING N N 22 
DQ6 C   O    DOUB N N 23 
DQ6 CAW CAM  SING Y N 24 
DQ6 CAW CAN  DOUB Y N 25 
DQ6 CAM CAG  DOUB Y N 26 
DQ6 CAG CAE  SING Y N 27 
DQ6 CAE CAH  DOUB Y N 28 
DQ6 CAH CAN  SING Y N 29 
DQ6 CAA HAA1 SING N N 30 
DQ6 CAA HAA2 SING N N 31 
DQ6 CAA HAA3 SING N N 32 
DQ6 CAR HAR  SING N N 33 
DQ6 CAL HAL  SING N N 34 
DQ6 CAK HAK  SING N N 35 
DQ6 CAQ HAQ  SING N N 36 
DQ6 CAT HAT1 SING N N 37 
DQ6 CAT HAT2 SING N N 38 
DQ6 CAO HAO  SING N N 39 
DQ6 CAP HAP  SING N N 40 
DQ6 CAI HAI  SING N N 41 
DQ6 CAF HAF  SING N N 42 
DQ6 CAJ HAJ  SING N N 43 
DQ6 CB  HB1C SING N N 44 
DQ6 CB  HB2C SING N N 45 
DQ6 CA  HA   SING N N 46 
DQ6 N   HN1  SING N N 47 
DQ6 N   HN2  SING N N 48 
DQ6 OXT HXT  SING N N 49 
DQ6 CAM HAM  SING N N 50 
DQ6 CAN HAN  SING N N 51 
DQ6 CAG HAG  SING N N 52 
DQ6 CAE HAE  SING N N 53 
DQ6 CAH HAH  SING N N 54 
# 
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 
DQ6 SMILES           ACDLabs              12.01 "O=C(O)C(N)CCC(c1ccccc1)(c2ccccc2)c3cccc(c3)C"                                                                                                          
DQ6 InChI            InChI                1.03  "InChI=1S/C24H25NO2/c1-18-9-8-14-21(17-18)24(16-15-22(25)23(26)27,19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-14,17,22H,15-16,25H2,1H3,(H,26,27)/t22-/m0/s1" 
DQ6 InChIKey         InChI                1.03  JXIGVUPYYZGRRZ-QFIPXVFZSA-N                                                                                                                             
DQ6 SMILES_CANONICAL CACTVS               3.385 "Cc1cccc(c1)C(CC[C@H](N)C(O)=O)(c2ccccc2)c3ccccc3"                                                                                                      
DQ6 SMILES           CACTVS               3.385 "Cc1cccc(c1)C(CC[CH](N)C(O)=O)(c2ccccc2)c3ccccc3"                                                                                                       
DQ6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cccc(c1)C(CC[C@@H](C(=O)O)N)(c2ccccc2)c3ccccc3"                                                                                                     
DQ6 SMILES           "OpenEye OEToolkits" 1.9.2 "Cc1cccc(c1)C(CCC(C(=O)O)N)(c2ccccc2)c3ccccc3"                                                                                                          
# 
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 
DQ6 "SYSTEMATIC NAME" ACDLabs              12.01 "5-(3-methylphenyl)-5,5-diphenyl-L-norvaline"                  
DQ6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-azanyl-5-(3-methylphenyl)-5,5-diphenyl-pentanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DQ6 "Create component"  2011-10-24 EBI  
DQ6 "Initial release"   2012-10-26 RCSB 
DQ6 "Modify descriptor" 2014-09-05 RCSB 
# 
