data_HAL
# 
_chem_comp.id                                    HAL 
_chem_comp.name                                  N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-HYDROXYPHOSPHINYL)OXY]ACETYL}-2-PHENYLETHYLAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H29 N2 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-08-29 
_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                        476.459 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HAL 
_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        1MJ7 
_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 
HAL CP1  CP1  C 0 1 Y N N 62.125 3.326  32.668 -7.388  1.613  0.010  CP1  HAL 1  
HAL CP2  CP2  C 0 1 Y N N 63.327 3.091  32.003 -7.814  2.048  1.251  CP2  HAL 2  
HAL CP3  CP3  C 0 1 Y N N 63.929 4.096  31.227 -9.086  1.736  1.694  CP3  HAL 3  
HAL CP4  CP4  C 0 1 Y N N 63.316 5.342  31.122 -9.933  0.991  0.895  CP4  HAL 4  
HAL CP5  CP5  C 0 1 Y N N 62.113 5.583  31.788 -9.507  0.557  -0.347 CP5  HAL 5  
HAL CP6  CP6  C 0 1 Y N N 61.530 4.585  32.551 -8.237  0.872  -0.791 CP6  HAL 6  
HAL C1   C1   C 0 1 N N N 61.465 2.235  33.478 -6.001  1.952  -0.472 C1   HAL 7  
HAL C2   C2   C 0 1 N N N 59.972 2.388  33.579 -5.028  0.855  -0.038 C2   HAL 8  
HAL N1   N1   N 0 1 N N N 59.312 1.316  34.314 -3.679  1.185  -0.507 N1   HAL 9  
HAL C3   C3   C 0 1 N N N 57.991 1.223  34.453 -2.651  0.356  -0.239 C3   HAL 10 
HAL O1   O1   O 0 1 N N N 57.210 2.032  33.947 -2.842  -0.663 0.391  O1   HAL 11 
HAL C4   C4   C 0 1 N N N 57.462 0.040  35.243 -1.264  0.695  -0.721 C4   HAL 12 
HAL O2   O2   O 0 1 N N N 58.162 -0.088 36.475 -0.355  -0.330 -0.315 O2   HAL 13 
HAL P    P    P 0 1 N N R 59.241 -1.245 36.689 1.099   0.096  -0.861 P    HAL 14 
HAL O3   O3   O 0 1 N N N 60.600 -0.689 36.422 1.431   1.453  -0.374 O3   HAL 15 
HAL O4   O4   O 0 1 N N N 58.791 -2.457 35.954 1.090   0.090  -2.471 O4   HAL 16 
HAL C5   C5   C 0 1 N N S 59.185 -1.578 38.093 2.345   -1.089 -0.256 C5   HAL 17 
HAL C6   C6   C 0 1 N N N 60.324 -2.530 38.508 1.935   -2.509 -0.654 C6   HAL 18 
HAL CR1  CR1  C 0 1 Y N N 60.036 -3.336 39.755 0.596   -2.834 -0.045 CR1  HAL 19 
HAL CR2  CR2  C 0 1 Y N N 59.556 -4.641 39.659 -0.566  -2.552 -0.739 CR2  HAL 20 
HAL CR3  CR3  C 0 1 Y N N 59.268 -5.387 40.810 -1.794  -2.850 -0.180 CR3  HAL 21 
HAL CR4  CR4  C 0 1 Y N N 59.459 -4.830 42.073 -1.861  -3.431 1.072  CR4  HAL 22 
HAL CR5  CR5  C 0 1 Y N N 59.943 -3.521 42.183 -0.700  -3.714 1.766  CR5  HAL 23 
HAL CR6  CR6  C 0 1 Y N N 60.229 -2.782 41.025 0.529   -3.419 1.205  CR6  HAL 24 
HAL N2   N2   N 0 1 N N N 59.207 -0.385 38.939 3.648   -0.773 -0.848 N2   HAL 25 
HAL C7   C7   C 0 1 N N N 58.239 -0.158 39.819 4.599   -0.176 -0.104 C7   HAL 26 
HAL O5   O5   O 0 1 N N N 57.291 -0.923 39.959 4.377   0.100  1.056  O5   HAL 27 
HAL C8   C8   C 0 1 N N N 58.336 1.119  40.650 5.939   0.150  -0.713 C8   HAL 28 
HAL C9   C9   C 0 1 N N N 57.444 1.085  41.900 6.828   0.818  0.337  C9   HAL 29 
HAL C10  C10  C 0 1 N N N 57.885 -0.051 42.813 8.188   1.149  -0.281 C10  HAL 30 
HAL C11  C11  C 0 1 N N N 57.066 -0.185 44.091 9.063   1.807  0.754  C11  HAL 31 
HAL O6   O6   O 0 1 N N N 57.148 -1.265 44.712 10.310  2.187  0.434  O6   HAL 32 
HAL O7   O7   O 0 1 N N N 56.359 0.763  44.490 8.643   1.993  1.871  O7   HAL 33 
HAL HP2  HP2  H 0 1 N N N 63.806 2.101  32.092 -7.153  2.630  1.875  HP2  HAL 34 
HAL HP3  HP3  H 0 1 N N N 64.880 3.907  30.702 -9.419  2.076  2.664  HP3  HAL 35 
HAL HP4  HP4  H 0 1 N N N 63.782 6.135  30.513 -10.926 0.747  1.241  HP4  HAL 36 
HAL HP5  HP5  H 0 1 N N N 61.621 6.567  31.711 -10.168 -0.026 -0.971 HP5  HAL 37 
HAL HP6  HP6  H 0 1 N N N 60.581 4.795  33.072 -7.904  0.532  -1.761 HP6  HAL 38 
HAL HC11 1HC1 H 0 0 N N N 61.925 2.161  34.491 -5.690  2.905  -0.043 HC11 HAL 39 
HAL HC12 2HC1 H 0 0 N N N 61.734 1.229  33.080 -6.003  2.027  -1.560 HC12 HAL 40 
HAL HC21 1HC2 H 0 0 N N N 59.521 2.502  32.566 -5.339  -0.098 -0.467 HC21 HAL 41 
HAL HC22 2HC2 H 0 0 N N N 59.710 3.380  34.015 -5.026  0.780  1.050  HC22 HAL 42 
HAL HN1  HN1  H 0 1 N N N 59.822 0.561  34.774 -3.527  2.000  -1.010 HN1  HAL 43 
HAL HC41 1HC4 H 0 0 N N N 57.493 -0.903 34.649 -0.953  1.648  -0.292 HC41 HAL 44 
HAL HC42 2HC4 H 0 0 N N N 56.360 0.104  35.397 -1.266  0.770  -1.808 HC42 HAL 45 
HAL HO4  HO4  H 0 1 N N N 59.433 -3.145 36.081 0.870   -0.810 -2.746 HO4  HAL 46 
HAL HC5  HC5  H 0 1 N N N 58.213 -2.103 38.246 2.414   -1.022 0.830  HC5  HAL 47 
HAL HC61 1HC6 H 0 0 N N N 61.281 -1.968 38.619 1.867   -2.576 -1.740 HC61 HAL 48 
HAL HC62 2HC6 H 0 0 N N N 60.597 -3.204 37.663 2.681   -3.217 -0.293 HC62 HAL 49 
HAL HR2  HR2  H 0 1 N N N 59.403 -5.088 38.662 -0.513  -2.098 -1.718 HR2  HAL 50 
HAL HR3  HR3  H 0 1 N N N 58.889 -6.419 40.721 -2.702  -2.630 -0.722 HR3  HAL 51 
HAL HR4  HR4  H 0 1 N N N 59.229 -5.419 42.977 -2.821  -3.664 1.509  HR4  HAL 52 
HAL HR5  HR5  H 0 1 N N N 60.099 -3.073 43.179 -0.752  -4.167 2.745  HR5  HAL 53 
HAL HR6  HR6  H 0 1 N N N 60.611 -1.751 41.114 1.437   -3.640 1.747  HR6  HAL 54 
HAL HN2  HN2  H 0 1 N N N 59.937 0.327  38.914 3.825   -0.993 -1.776 HN2  HAL 55 
HAL HC81 1HC8 H 0 0 N N N 58.117 2.018  40.028 5.800   0.827  -1.556 HC81 HAL 56 
HAL HC82 2HC8 H 0 0 N N N 59.395 1.340  40.921 6.413   -0.768 -1.059 HC82 HAL 57 
HAL HC91 1HC9 H 0 0 N N N 56.361 1.021  41.642 6.967   0.141  1.180  HC91 HAL 58 
HAL HC92 2HC9 H 0 0 N N N 57.425 2.066  42.429 6.353   1.737  0.684  HC92 HAL 59 
HAL H101 1H10 H 0 0 N N N 58.970 0.043  43.054 8.049   1.826  -1.124 H101 HAL 60 
HAL H102 2H10 H 0 0 N N N 57.896 -1.016 42.255 8.662   0.231  -0.627 H102 HAL 61 
HAL HO6  HO6  H 0 1 N N N 56.637 -1.348 45.509 10.872  2.610  1.098  HO6  HAL 62 
# 
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 
HAL CP1 CP2  DOUB Y N 1  
HAL CP1 CP6  SING Y N 2  
HAL CP1 C1   SING N N 3  
HAL CP2 CP3  SING Y N 4  
HAL CP2 HP2  SING N N 5  
HAL CP3 CP4  DOUB Y N 6  
HAL CP3 HP3  SING N N 7  
HAL CP4 CP5  SING Y N 8  
HAL CP4 HP4  SING N N 9  
HAL CP5 CP6  DOUB Y N 10 
HAL CP5 HP5  SING N N 11 
HAL CP6 HP6  SING N N 12 
HAL C1  C2   SING N N 13 
HAL C1  HC11 SING N N 14 
HAL C1  HC12 SING N N 15 
HAL C2  N1   SING N N 16 
HAL C2  HC21 SING N N 17 
HAL C2  HC22 SING N N 18 
HAL N1  C3   SING N N 19 
HAL N1  HN1  SING N N 20 
HAL C3  O1   DOUB N N 21 
HAL C3  C4   SING N N 22 
HAL C4  O2   SING N N 23 
HAL C4  HC41 SING N N 24 
HAL C4  HC42 SING N N 25 
HAL O2  P    SING N N 26 
HAL P   O3   DOUB N N 27 
HAL P   O4   SING N N 28 
HAL P   C5   SING N N 29 
HAL O4  HO4  SING N N 30 
HAL C5  C6   SING N N 31 
HAL C5  N2   SING N N 32 
HAL C5  HC5  SING N N 33 
HAL C6  CR1  SING N N 34 
HAL C6  HC61 SING N N 35 
HAL C6  HC62 SING N N 36 
HAL CR1 CR2  DOUB Y N 37 
HAL CR1 CR6  SING Y N 38 
HAL CR2 CR3  SING Y N 39 
HAL CR2 HR2  SING N N 40 
HAL CR3 CR4  DOUB Y N 41 
HAL CR3 HR3  SING N N 42 
HAL CR4 CR5  SING Y N 43 
HAL CR4 HR4  SING N N 44 
HAL CR5 CR6  DOUB Y N 45 
HAL CR5 HR5  SING N N 46 
HAL CR6 HR6  SING N N 47 
HAL N2  C7   SING N N 48 
HAL N2  HN2  SING N N 49 
HAL C7  O5   DOUB N N 50 
HAL C7  C8   SING N N 51 
HAL C8  C9   SING N N 52 
HAL C8  HC81 SING N N 53 
HAL C8  HC82 SING N N 54 
HAL C9  C10  SING N N 55 
HAL C9  HC91 SING N N 56 
HAL C9  HC92 SING N N 57 
HAL C10 C11  SING N N 58 
HAL C10 H101 SING N N 59 
HAL C10 H102 SING N N 60 
HAL C11 O6   SING N N 61 
HAL C11 O7   DOUB N N 62 
HAL O6  HO6  SING N N 63 
# 
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 
HAL SMILES           ACDLabs              10.04 O=C(O)CCCC(=O)NC(P(=O)(O)OCC(=O)NCCc1ccccc1)Cc2ccccc2                                                                                                                                                        
HAL InChI            InChI                1.02b InChI=1/C23H29N2O7P/c26-20(12-7-13-23(28)29)25-22(16-19-10-5-2-6-11-19)33(30,31)32-17-21(27)24-15-14-18-8-3-1-4-9-18/h1-6,8-11,22H,7,12-17H2,(H,24,27)(H,25,26)(H,28,29)(H,30,31)/t22-/m0/s1/f/h24-25,28,30H 
HAL InChIKey         InChI                1.02b DKQZZKSBRCTCQU-KHEHIFOCDT                                                                                                                                                                                    
HAL SMILES_CANONICAL CACTVS               3.341 OC(=O)CCCC(=O)N[C@H](Cc1ccccc1)[P@](O)(=O)OCC(=O)NCCc2ccccc2                                                                                                                                                 
HAL SMILES           CACTVS               3.341 OC(=O)CCCC(=O)N[CH](Cc1ccccc1)[P](O)(=O)OCC(=O)NCCc2ccccc2                                                                                                                                                   
HAL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCNC(=O)CO[P@@](=O)([C@@H](Cc2ccccc2)NC(=O)CCCC(=O)O)O                                                                                                                                             
HAL SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCNC(=O)COP(=O)(C(Cc2ccccc2)NC(=O)CCCC(=O)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 
HAL "SYSTEMATIC NAME" ACDLabs              10.04 "(7R,8S)-8-benzyl-7-hydroxy-4,10-dioxo-1-phenyl-6-oxa-3,9-diaza-7-phosphatetradecan-14-oic acid 7-oxide"     
HAL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[[(1S)-1-[hydroxy-[2-oxo-2-(phenethylamino)ethoxy]phosphoryl]-2-phenyl-ethyl]amino]-5-oxo-pentanoic acid" 
# 
