data_HV8
# 
_chem_comp.id                                    HV8 
_chem_comp.name                                  BENZYL-2-AMINO-PARAMETHOXY-BENZYLSTATINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C19 H24 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        344.405 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     HV8 
_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        1A8G 
_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 
HV8 N    N    N 0 1 N N N -8.671  17.529 26.081 -1.117 0.026  -2.845 N    HV8 1  
HV8 CA1  CA1  C 0 1 N N S -8.607  17.481 27.551 0.308  -0.027 -2.492 CA1  HV8 2  
HV8 CB1  CB1  C 0 1 N N N -7.556  18.479 28.065 1.105  0.857  -3.453 CB1  HV8 3  
HV8 CG1  CG1  C 0 1 Y N N -6.244  18.228 27.348 0.917  0.362  -4.864 CG1  HV8 4  
HV8 CD1  CD1  C 0 1 Y N N -5.514  17.073 27.616 -0.117 0.854  -5.637 CD1  HV8 5  
HV8 CD2  CD2  C 0 1 Y N N -5.824  19.103 26.344 1.784  -0.578 -5.387 CD2  HV8 6  
HV8 CE1  CE1  C 0 1 Y N N -4.359  16.777 26.886 -0.289 0.401  -6.931 CE1  HV8 7  
HV8 CE2  CE2  C 0 1 Y N N -4.665  18.783 25.620 1.610  -1.034 -6.680 CE2  HV8 8  
HV8 CZ1  CZ1  C 0 1 Y N N -3.921  17.620 25.874 0.574  -0.543 -7.453 CZ1  HV8 9  
HV8 CM   CM   C 0 1 N N R -9.944  17.755 28.270 0.498  0.474  -1.059 CM   HV8 10 
HV8 OH   OH   O 0 1 N N N -10.775 18.588 27.483 0.034  1.822  -0.961 OH   HV8 11 
HV8 N2   N2   N 0 1 N N N -11.132 15.891 27.156 -0.116 0.070  1.276  N2   HV8 12 
HV8 CA2  CA2  C 0 1 N N R -10.728 16.470 28.444 -0.298 -0.411 -0.099 CA2  HV8 13 
HV8 CB2  CB2  C 0 1 N N N -12.416 15.235 26.946 -0.232 -1.101 2.153  CB2  HV8 14 
HV8 CG2  CG2  C 0 1 Y N N -12.814 14.176 27.951 -0.054 -0.675 3.587  CG2  HV8 15 
HV8 CD4  CD4  C 0 1 Y N N -12.173 12.958 27.897 -1.153 -0.295 4.336  CD4  HV8 16 
HV8 CE3  CE3  C 0 1 Y N N -12.450 11.978 28.840 -0.992 0.095  5.651  CE3  HV8 17 
HV8 CD3  CD3  C 0 1 Y N N -13.748 14.440 28.946 1.207  -0.666 4.153  CD3  HV8 18 
HV8 CE4  CE4  C 0 1 Y N N -14.038 13.455 29.893 1.373  -0.271 5.466  CE4  HV8 19 
HV8 CZ2  CZ2  C 0 1 Y N N -13.368 12.223 29.843 0.272  0.105  6.221  CZ2  HV8 20 
HV8 OE2  OE2  O 0 1 N N N -13.506 11.229 30.804 0.433  0.489  7.514  OE2  HV8 21 
HV8 CM2  CM2  C 0 1 N N N -14.754 11.109 31.528 1.829  0.394  7.803  CM2  HV8 22 
HV8 C    C    C 0 1 N N N -10.410 15.680 29.749 -1.760 -0.355 -0.461 C    HV8 23 
HV8 O    O    O 0 1 N N N -9.582  14.744 29.737 -2.218 -1.147 -1.250 O    HV8 24 
HV8 OXT  OXT  O 0 1 N Y N -11.044 15.911 30.896 -2.554 0.574  0.093  OXT  HV8 25 
HV8 HN1  1HN  H 0 1 N N N -9.368  16.867 25.740 -1.182 -0.212 -3.823 HN1  HV8 26 
HV8 HN2A 2HN  H 0 0 N N N -7.757  17.376 25.653 -1.399 0.991  -2.762 HN2A HV8 27 
HV8 HA1  HA1  H 0 1 N N N -8.329  16.428 27.793 0.662  -1.056 -2.567 HA1  HV8 28 
HV8 HB11 1HB1 H 0 0 N N N -7.894  19.537 27.972 0.751  1.885  -3.378 HB11 HV8 29 
HV8 HB12 2HB1 H 0 0 N N N -7.446  18.446 29.174 2.162  0.817  -3.191 HB12 HV8 30 
HV8 HD1  HD1  H 0 1 N N N -5.852  16.388 28.411 -0.792 1.592  -5.229 HD1  HV8 31 
HV8 HD2  HD2  H 0 1 N N N -6.392  20.023 26.128 2.593  -0.962 -4.784 HD2  HV8 32 
HV8 HE1  HE1  H 0 1 N N N -3.783  15.863 27.112 -1.098 0.784  -7.535 HE1  HV8 33 
HV8 HE2  HE2  H 0 1 N N N -4.327  19.468 24.824 2.284  -1.773 -7.088 HE2  HV8 34 
HV8 HZ1  HZ1  H 0 1 N N N -3.015  17.374 25.293 0.439  -0.898 -8.464 HZ1  HV8 35 
HV8 HM   HM   H 0 1 N N N -9.687  18.226 29.247 1.555  0.433  -0.798 HM   HV8 36 
HV8 HOH  HOH  H 0 1 N N N -11.598 18.756 27.925 -0.902 1.813  -1.200 HOH  HV8 37 
HV8 HN2  HN2  H 0 1 N N N -10.404 15.232 26.876 -0.904 0.666  1.481  HN2  HV8 38 
HV8 HA2  HA2  H 0 1 N N N -11.775 16.594 28.805 0.055  -1.439 -0.174 HA2  HV8 39 
HV8 HB21 1HB2 H 0 0 N N N -13.220 16.003 26.875 0.535  -1.828 1.891  HB21 HV8 40 
HV8 HB22 2HB2 H 0 0 N N N -12.451 14.805 25.917 -1.217 -1.552 2.027  HB22 HV8 41 
HV8 HD4  HD4  H 0 1 N N N -11.437 12.767 27.097 -2.137 -0.303 3.892  HD4  HV8 42 
HV8 HE3  HE3  H 0 1 N N N -11.939 11.001 28.792 -1.850 0.392  6.235  HE3  HV8 43 
HV8 HD3  HD3  H 0 1 N N N -14.253 15.419 28.983 2.063  -0.964 3.566  HD3  HV8 44 
HV8 HE4  HE4  H 0 1 N N N -14.791 13.648 30.675 2.359  -0.263 5.907  HE4  HV8 45 
HV8 HM21 1HM2 H 0 0 N N N -14.864 10.311 32.299 2.008  0.694  8.836  HM21 HV8 46 
HV8 HM22 2HM2 H 0 0 N N N -14.990 12.092 31.996 2.160  -0.634 7.661  HM22 HV8 47 
HV8 HM23 3HM2 H 0 0 N N N -15.585 11.010 30.791 2.385  1.050  7.133  HM23 HV8 48 
HV8 HXT  HXT  H 0 1 N Y N -10.850 15.429 31.691 -3.492 0.609  -0.139 HXT  HV8 49 
# 
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 
HV8 N   CA1  SING N N 1  
HV8 N   HN1  SING N N 2  
HV8 N   HN2A SING N N 3  
HV8 CA1 CB1  SING N N 4  
HV8 CA1 CM   SING N N 5  
HV8 CA1 HA1  SING N N 6  
HV8 CB1 CG1  SING N N 7  
HV8 CB1 HB11 SING N N 8  
HV8 CB1 HB12 SING N N 9  
HV8 CG1 CD1  DOUB Y N 10 
HV8 CG1 CD2  SING Y N 11 
HV8 CD1 CE1  SING Y N 12 
HV8 CD1 HD1  SING N N 13 
HV8 CD2 CE2  DOUB Y N 14 
HV8 CD2 HD2  SING N N 15 
HV8 CE1 CZ1  DOUB Y N 16 
HV8 CE1 HE1  SING N N 17 
HV8 CE2 CZ1  SING Y N 18 
HV8 CE2 HE2  SING N N 19 
HV8 CZ1 HZ1  SING N N 20 
HV8 CM  OH   SING N N 21 
HV8 CM  CA2  SING N N 22 
HV8 CM  HM   SING N N 23 
HV8 OH  HOH  SING N N 24 
HV8 N2  CA2  SING N N 25 
HV8 N2  CB2  SING N N 26 
HV8 N2  HN2  SING N N 27 
HV8 CA2 C    SING N N 28 
HV8 CA2 HA2  SING N N 29 
HV8 CB2 CG2  SING N N 30 
HV8 CB2 HB21 SING N N 31 
HV8 CB2 HB22 SING N N 32 
HV8 CG2 CD4  DOUB Y N 33 
HV8 CG2 CD3  SING Y N 34 
HV8 CD4 CE3  SING Y N 35 
HV8 CD4 HD4  SING N N 36 
HV8 CE3 CZ2  DOUB Y N 37 
HV8 CE3 HE3  SING N N 38 
HV8 CD3 CE4  DOUB Y N 39 
HV8 CD3 HD3  SING N N 40 
HV8 CE4 CZ2  SING Y N 41 
HV8 CE4 HE4  SING N N 42 
HV8 CZ2 OE2  SING N N 43 
HV8 OE2 CM2  SING N N 44 
HV8 CM2 HM21 SING N N 45 
HV8 CM2 HM22 SING N N 46 
HV8 CM2 HM23 SING N N 47 
HV8 C   O    DOUB N N 48 
HV8 C   OXT  SING N N 49 
HV8 OXT HXT  SING N N 50 
# 
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 
HV8 SMILES           ACDLabs              10.04 "O=C(O)C(NCc1ccc(OC)cc1)C(O)C(N)Cc2ccccc2"                                                                                                                          
HV8 InChI            InChI                1.02b "InChI=1/C19H24N2O4/c1-25-15-9-7-14(8-10-15)12-21-17(19(23)24)18(22)16(20)11-13-5-3-2-4-6-13/h2-10,16-18,21-22H,11-12,20H2,1H3,(H,23,24)/t16-,17+,18+/m0/s1/f/h23H" 
HV8 InChIKey         InChI                1.02b AVFPMZJMLUQFAA-GVJPUPIUDD                                                                                                                                           
HV8 SMILES_CANONICAL CACTVS               3.341 "COc1ccc(CN[C@H]([C@H](O)[C@@H](N)Cc2ccccc2)C(O)=O)cc1"                                                                                                             
HV8 SMILES           CACTVS               3.341 "COc1ccc(CN[CH]([CH](O)[CH](N)Cc2ccccc2)C(O)=O)cc1"                                                                                                                 
HV8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)CN[C@H]([C@@H]([C@H](Cc2ccccc2)N)O)C(=O)O"                                                                                                             
HV8 SMILES           "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)CNC(C(C(Cc2ccccc2)N)O)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 
HV8 "SYSTEMATIC NAME" ACDLabs              10.04 "(3R,4S)-4-amino-3-hydroxy-N-(4-methoxybenzyl)-5-phenyl-D-norvaline"                    
HV8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4S)-4-amino-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenyl-pentanoic acid" 
# 
