data_AJH
# 
_chem_comp.id                                    AJH 
_chem_comp.name                                  "4-({4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl}carbonyl)benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H24 F3 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-09-25 
_chem_comp.pdbx_modified_date                    2008-10-31 
_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                        463.450 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AJH 
_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        3EIO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
AJH CAP  CAP  C 0 1 Y N N 47.142 12.601 25.792 4.685  0.225  -0.576 CAP  AJH 1  
AJH CAX  CAX  C 0 1 Y N N 48.262 13.396 26.023 5.503  1.322  -0.735 CAX  AJH 2  
AJH CAO  CAO  C 0 1 Y N N 49.448 12.834 26.483 6.565  1.535  0.146  CAO  AJH 3  
AJH CAJ  CAJ  C 0 1 N N N 50.680 13.715 26.732 7.443  2.714  -0.024 CAJ  AJH 4  
AJH OAW  OAW  O 0 1 N N N 51.353 13.524 27.771 8.467  2.919  0.826  OAW  AJH 5  
AJH OBD  OBD  O 0 1 N N N 50.923 14.617 25.902 7.240  3.496  -0.930 OBD  AJH 6  
AJH CAY  CAY  C 0 1 Y N N 49.503 11.463 26.702 6.798  0.636  1.188  CAY  AJH 7  
AJH CAQ  CAQ  C 0 1 Y N N 48.386 10.668 26.455 5.980  -0.461 1.347  CAQ  AJH 8  
AJH CAB  CAB  C 0 1 Y N N 47.180 11.216 25.998 4.918  -0.674 0.466  CAB  AJH 9  
AJH CAA  CAA  C 0 1 N N N 46.097 10.434 25.974 4.040  -1.853 0.637  CAA  AJH 10 
AJH OAN  OAN  O 0 1 N N N 46.314 9.223  25.994 4.521  -2.968 0.682  OAN  AJH 11 
AJH NAD  NAD  N 0 1 N N N 44.849 10.894 25.859 2.706  -1.690 0.743  NAD  AJH 12 
AJH CAR  CAR  C 0 1 N N N 44.538 12.312 26.082 2.072  -0.357 0.572  CAR  AJH 13 
AJH CAS  CAS  C 0 1 N N N 44.355 12.515 27.590 1.523  -0.244 -0.775 CAS  AJH 14 
AJH CBE  CBE  C 0 1 N N N 43.715 9.961  25.760 1.844  -2.786 1.016  CBE  AJH 15 
AJH CBC  CBC  C 0 1 N N N 43.328 9.321  27.098 1.429  -3.619 -0.241 CBC  AJH 16 
AJH CBF  CBF  C 0 1 N N N 43.626 10.178 28.334 1.220  -2.610 -1.417 CBF  AJH 17 
AJH NAE  NAE  N 0 1 N N N 43.328 11.604 28.122 0.615  -1.389 -1.042 NAE  AJH 18 
AJH CAC  CAC  C 0 1 N N N 42.127 12.114 28.430 -0.723 -1.264 -0.938 CAC  AJH 19 
AJH OAU  OAU  O 0 1 N N N 41.857 13.301 28.277 -1.440 -2.216 -1.162 OAU  AJH 20 
AJH CAF  CAF  C 0 1 N N N 41.072 11.161 29.003 -1.328 0.058  -0.543 CAF  AJH 21 
AJH CAV  CAV  C 0 1 N N R 39.714 11.858 29.145 -2.852 -0.071 -0.499 CAV  AJH 22 
AJH NBG  NBG  N 0 1 N N N 38.783 11.059 29.955 -3.360 -0.342 -1.850 NBG  AJH 23 
AJH CAT  CAT  C 0 1 N N N 39.114 12.138 27.766 -3.460 1.233  0.022  CAT  AJH 24 
AJH CAG  CAG  C 0 1 Y N N 37.674 12.650 27.879 -4.949 1.064  0.182  CAG  AJH 25 
AJH CAM  CAM  C 0 1 Y N N 37.506 13.982 28.243 -5.486 0.815  1.431  CAM  AJH 26 
AJH CAL  CAL  C 0 1 Y N N 36.243 14.563 28.347 -6.853 0.661  1.579  CAL  AJH 27 
AJH FBB  FBB  F 0 1 N N N 36.148 15.853 28.724 -7.377 0.418  2.800  FBB  AJH 28 
AJH CAK  CAK  C 0 1 Y N N 35.120 13.781 28.076 -7.685 0.756  0.473  CAK  AJH 29 
AJH FBA  FBA  F 0 1 N N N 33.877 14.297 28.031 -9.019 0.605  0.617  FBA  AJH 30 
AJH CAH  CAH  C 0 1 Y N N 35.283 12.441 27.735 -7.146 1.005  -0.777 CAH  AJH 31 
AJH CAI  CAI  C 0 1 Y N N 36.548 11.880 27.629 -5.779 1.165  -0.921 CAI  AJH 32 
AJH FAZ  FAZ  F 0 1 N N N 36.643 10.582 27.253 -5.253 1.414  -2.141 FAZ  AJH 33 
AJH HAP  HAP  H 0 1 N N N 46.227 13.061 25.448 3.861  0.063  -1.254 HAP  AJH 34 
AJH HAX  HAX  H 0 1 N N N 48.209 14.460 25.843 5.323  2.018  -1.541 HAX  AJH 35 
AJH HOAW HOAW H 0 0 N N N 52.055 14.162 27.816 9.013  3.703  0.675  HOAW AJH 36 
AJH HAY  HAY  H 0 1 N N N 50.415 11.012 27.065 7.619  0.800  1.870  HAY  AJH 37 
AJH HAQ  HAQ  H 0 1 N N N 48.451 9.603  26.620 6.160  -1.157 2.153  HAQ  AJH 38 
AJH HAR  HAR  H 0 1 N N N 45.361 12.942 25.713 1.270  -0.241 1.301  HAR  AJH 39 
AJH HARA HARA H 0 0 N N N 43.623 12.595 25.541 2.818  0.422  0.727  HARA AJH 40 
AJH HAS  HAS  H 0 1 N N N 45.310 12.313 28.097 0.967  0.689  -0.863 HAS  AJH 41 
AJH HASA HASA H 0 0 N N N 44.033 13.552 27.769 2.338  -0.250 -1.499 HASA AJH 42 
AJH HBE  HBE  H 0 1 N N N 42.845 10.519 25.383 2.344  -3.451 1.721  HBE  AJH 43 
AJH HBEA HBEA H 0 0 N N N 44.022 9.147  25.087 0.940  -2.404 1.490  HBEA AJH 44 
AJH HBC  HBC  H 0 1 N N N 42.245 9.130  27.077 2.220  -4.326 -0.495 HBC  AJH 45 
AJH HBCA HBCA H 0 0 N N N 43.938 8.411  27.196 0.501  -4.155 -0.041 HBCA AJH 46 
AJH HBF  HBF  H 0 1 N N N 43.007 9.814  29.167 2.190  -2.396 -1.865 HBF  AJH 47 
AJH HBFA HBFA H 0 0 N N N 44.701 10.090 28.550 0.591  -3.085 -2.170 HBFA AJH 48 
AJH HAF  HAF  H 0 1 N N N 40.962 10.302 28.325 -0.960 0.347  0.442  HAF  AJH 49 
AJH HAFA HAFA H 0 0 N N N 41.402 10.833 30.000 -1.049 0.818  -1.272 HAFA AJH 50 
AJH HAV  HAV  H 0 1 N N N 39.878 12.814 29.665 -3.128 -0.891 0.164  HAV  AJH 51 
AJH HNBG HNBG H 0 0 N N N 39.190 10.878 30.850 -3.117 0.404  -2.484 HNBG AJH 52 
AJH HNBA HNBA H 0 0 N N N 37.928 11.563 30.074 -3.024 -1.230 -2.191 HNBA AJH 53 
AJH HAT  HAT  H 0 1 N N N 39.724 12.901 27.261 -3.017 1.480  0.987  HAT  AJH 54 
AJH HATA HATA H 0 0 N N N 39.106 11.199 27.193 -3.259 2.036  -0.687 HATA AJH 55 
AJH HAM  HAM  H 0 1 N N N 38.379 14.583 28.451 -4.838 0.741  2.292  HAM  AJH 56 
AJH HAH  HAH  H 0 1 N N N 34.412 11.829 27.550 -7.793 1.079  -1.638 HAH  AJH 57 
# 
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 
AJH CAP CAB  DOUB Y N 1  
AJH CAP CAX  SING Y N 2  
AJH CAP HAP  SING N N 3  
AJH CAX CAO  DOUB Y N 4  
AJH CAX HAX  SING N N 5  
AJH CAO CAY  SING Y N 6  
AJH CAO CAJ  SING N N 7  
AJH OBD CAJ  DOUB N N 8  
AJH CAJ OAW  SING N N 9  
AJH OAW HOAW SING N N 10 
AJH CAQ CAY  DOUB N N 11 
AJH CAY HAY  SING Y N 12 
AJH CAB CAQ  SING N N 13 
AJH CAQ HAQ  SING Y N 14 
AJH CAA CAB  SING N N 15 
AJH NAD CAA  SING N N 16 
AJH CAA OAN  DOUB N N 17 
AJH CBE NAD  SING N N 18 
AJH NAD CAR  SING N N 19 
AJH CAR CAS  SING N N 20 
AJH CAR HAR  SING N N 21 
AJH CAR HARA SING N N 22 
AJH CAS NAE  SING N N 23 
AJH CAS HAS  SING N N 24 
AJH CAS HASA SING N N 25 
AJH CBE CBC  SING N N 26 
AJH CBE HBE  SING N N 27 
AJH CBE HBEA SING N N 28 
AJH CBC CBF  SING N N 29 
AJH CBC HBC  SING N N 30 
AJH CBC HBCA SING N N 31 
AJH NAE CBF  SING N N 32 
AJH CBF HBF  SING N N 33 
AJH CBF HBFA SING N N 34 
AJH NAE CAC  SING N N 35 
AJH OAU CAC  DOUB N N 36 
AJH CAC CAF  SING N N 37 
AJH CAF CAV  SING N N 38 
AJH CAF HAF  SING N N 39 
AJH CAF HAFA SING N N 40 
AJH CAT CAV  SING N N 41 
AJH CAV NBG  SING N N 42 
AJH CAV HAV  SING N N 43 
AJH NBG HNBG SING N N 44 
AJH NBG HNBA SING N N 45 
AJH CAT CAG  SING N N 46 
AJH CAT HAT  SING N N 47 
AJH CAT HATA SING N N 48 
AJH CAI CAG  DOUB Y N 49 
AJH CAG CAM  SING Y N 50 
AJH CAM CAL  DOUB N N 51 
AJH CAM HAM  SING N N 52 
AJH CAK CAL  SING Y N 53 
AJH CAL FBB  SING N N 54 
AJH CAH CAK  DOUB Y N 55 
AJH FBA CAK  SING N N 56 
AJH CAI CAH  SING Y N 57 
AJH CAH HAH  SING Y N 58 
AJH FAZ CAI  SING N N 59 
# 
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 
AJH SMILES           ACDLabs              10.04 O=C(N2CCCN(C(=O)c1ccc(C(=O)O)cc1)CC2)CC(N)Cc3cc(F)c(F)cc3F                                                                                                                         
AJH InChI            InChI                1.02b InChI=1/C23H24F3N3O4/c24-18-13-20(26)19(25)11-16(18)10-17(27)12-21(30)28-6-1-7-29(9-8-28)22(31)14-2-4-15(5-3-14)23(32)33/h2-5,11,13,17H,1,6-10,12,27H2,(H,32,33)/t17-/m1/s1/f/h32H 
AJH InChIKey         InChI                1.02b NXUBRAZWHJADLI-DVNRSFBHDS                                                                                                                                                          
AJH SMILES_CANONICAL CACTVS               3.341 N[C@@H](CC(=O)N1CCCN(CC1)C(=O)c2ccc(cc2)C(O)=O)Cc3cc(F)c(F)cc3F                                                                                                                    
AJH SMILES           CACTVS               3.341 N[CH](CC(=O)N1CCCN(CC1)C(=O)c2ccc(cc2)C(O)=O)Cc3cc(F)c(F)cc3F                                                                                                                      
AJH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)N2CCCN(CC2)C(=O)C[C@@H](Cc3cc(c(cc3F)F)F)N)C(=O)O                                                                                                                    
AJH SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)N2CCCN(CC2)C(=O)CC(Cc3cc(c(cc3F)F)F)N)C(=O)O                                                                                                                         
# 
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 
AJH "SYSTEMATIC NAME" ACDLabs              10.04 "4-({4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl}carbonyl)benzoic acid" 
AJH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl]carbonyl]benzoic acid" 
# 
