data_ALZ
# 
_chem_comp.id                                    ALZ 
_chem_comp.name                                  
;2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H26 N4 O3" 
_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                    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                        334.413 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ALZ 
_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        1AFE 
_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 
ALZ N1   N1   N 0 1 N N N 10.524 -12.878 24.168 -1.843 -0.393 9.336  N1   ALZ 1  
ALZ C2   C2   C 0 1 N N N 11.366 -12.995 22.982 -1.849 0.359  8.075  C2   ALZ 2  
ALZ C3   C3   C 0 1 N N N 12.257 -11.798 22.770 -0.935 -0.333 7.062  C3   ALZ 3  
ALZ C4   C4   C 0 1 N N N 13.008 -11.851 21.465 -0.941 0.450  5.749  C4   ALZ 4  
ALZ C5   C5   C 0 1 N N N 14.386 -11.210 21.540 -0.028 -0.243 4.736  C5   ALZ 5  
ALZ N6   N6   N 0 1 N N N 15.310 -11.597 20.446 -0.034 0.509  3.475  N6   ALZ 6  
ALZ N7   N7   N 0 1 N N N 16.665 -11.709 20.770 0.794  -0.155 2.617  N7   ALZ 7  
ALZ C8   C8   C 0 1 N N N 17.351 -12.923 20.754 0.986  0.311  1.367  C8   ALZ 8  
ALZ O8   O8   O 0 1 N N N 16.943 -13.905 20.174 0.422  1.322  1.004  O8   ALZ 9  
ALZ C9   C9   C 0 1 N N S 18.739 -12.986 21.398 1.900  -0.422 0.420  C9   ALZ 10 
ALZ N8   N8   N 0 1 N N N 18.923 -14.227 22.217 1.470  -0.194 -0.966 N8   ALZ 11 
ALZ C10  C10  C 0 1 N N N 19.798 -13.067 20.280 3.338  0.120  0.553  C10  ALZ 12 
ALZ C11  C11  C 0 1 N N N 20.588 -14.363 20.517 3.849  0.115  -0.911 C11  ALZ 13 
ALZ C12  C12  C 0 1 N N N 20.000 -15.068 21.756 2.562  0.489  -1.690 C12  ALZ 14 
ALZ C14  C14  C 0 1 N N N 17.988 -14.772 22.992 0.280  -0.546 -1.492 C14  ALZ 15 
ALZ O14  O14  O 0 1 N N N 16.872 -14.249 23.169 -0.546 -1.106 -0.800 O14  ALZ 16 
ALZ O15  O15  O 0 1 N N N 18.267 -15.983 23.442 0.008  -0.276 -2.782 O15  ALZ 17 
ALZ C16  C16  C 0 1 N N N 17.498 -17.124 23.660 -1.274 -0.656 -3.348 C16  ALZ 18 
ALZ C17  C17  C 0 1 Y N N 17.852 -17.671 24.984 -1.325 -0.244 -4.797 C17  ALZ 19 
ALZ C18  C18  C 0 1 Y N N 17.755 -19.033 25.248 -0.894 -1.117 -5.779 C18  ALZ 20 
ALZ C19  C19  C 0 1 Y N N 18.135 -19.549 26.483 -0.941 -0.739 -7.108 C19  ALZ 21 
ALZ C20  C20  C 0 1 Y N N 18.630 -18.686 27.460 -1.419 0.509  -7.455 C20  ALZ 22 
ALZ C21  C21  C 0 1 Y N N 18.743 -17.319 27.212 -1.851 1.382  -6.473 C21  ALZ 23 
ALZ C22  C22  C 0 1 Y N N 18.368 -16.824 25.962 -1.808 1.003  -5.145 C22  ALZ 24 
ALZ HN11 1HN1 H 0 0 N N N 9.921  -13.688 24.311 -2.278 -1.283 9.144  HN11 ALZ 25 
ALZ HN12 2HN1 H 0 0 N N N 9.977  -12.017 24.142 -2.455 0.098  9.970  HN12 ALZ 26 
ALZ H21A 1H2  H 0 0 N N N 11.963 -13.935 23.010 -2.864 0.400  7.680  H21A ALZ 27 
ALZ H22A 2H2  H 0 0 N N N 10.749 -13.197 22.075 -1.488 1.372  8.255  H22A ALZ 28 
ALZ H31  1H3  H 0 1 N N N 11.678 -10.849 22.858 0.079  -0.374 7.457  H31  ALZ 29 
ALZ H32  2H3  H 0 1 N N N 12.956 -11.664 23.627 -1.295 -1.346 6.882  H32  ALZ 30 
ALZ H41  1H4  H 0 1 N N N 13.077 -12.898 21.089 -1.957 0.490  5.354  H41  ALZ 31 
ALZ H42  2H4  H 0 1 N N N 12.405 -11.400 20.641 -0.581 1.463  5.929  H42  ALZ 32 
ALZ H51  1H5  H 0 1 N N N 14.294 -10.100 21.594 0.987  -0.283 5.130  H51  ALZ 33 
ALZ H52  2H5  H 0 1 N N N 14.853 -11.413 22.531 -0.388 -1.256 4.556  H52  ALZ 34 
ALZ HN6  HN6  H 0 1 N N N 15.199 -10.952 19.663 -0.966 0.433  3.096  HN6  ALZ 35 
ALZ HN7  HN7  H 0 1 N N N 17.176 -10.865 21.030 1.245  -0.964 2.906  HN7  ALZ 36 
ALZ H9   H9   H 0 1 N N N 18.843 -12.082 22.042 1.884  -1.489 0.642  H9   ALZ 37 
ALZ H101 1H10 H 0 0 N N N 19.363 -12.996 19.255 3.333  1.133  0.956  H101 ALZ 38 
ALZ H102 2H10 H 0 0 N N N 20.445 -12.161 20.219 3.944  -0.539 1.174  H102 ALZ 39 
ALZ H111 1H11 H 0 0 N N N 20.611 -15.022 19.618 4.626  0.865  -1.057 H111 ALZ 40 
ALZ H112 2H11 H 0 0 N N N 21.685 -14.187 20.603 4.205  -0.874 -1.198 H112 ALZ 41 
ALZ H121 1H12 H 0 0 N N N 20.758 -15.291 22.542 2.411  1.568  -1.677 H121 ALZ 42 
ALZ H122 2H12 H 0 0 N N N 19.690 -16.121 21.563 2.621  0.126  -2.716 H122 ALZ 43 
ALZ H161 1H16 H 0 0 N N N 16.404 -16.933 23.551 -1.399 -1.736 -3.273 H161 ALZ 44 
ALZ H162 2H16 H 0 0 N N N 17.601 -17.875 22.842 -2.074 -0.158 -2.801 H162 ALZ 45 
ALZ H18  H18  H 0 1 N N N 17.371 -19.712 24.468 -0.521 -2.093 -5.508 H18  ALZ 46 
ALZ H19  H19  H 0 1 N N N 18.044 -20.629 26.685 -0.604 -1.421 -7.875 H19  ALZ 47 
ALZ H20  H20  H 0 1 N N N 18.935 -19.089 28.440 -1.455 0.805  -8.493 H20  ALZ 48 
ALZ H21  H21  H 0 1 N N N 19.123 -16.639 27.993 -2.224 2.358  -6.745 H21  ALZ 49 
ALZ H22  H22  H 0 1 N N N 18.481 -15.748 25.744 -2.145 1.684  -4.378 H22  ALZ 50 
# 
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 
ALZ N1  C2   SING N N 1  
ALZ N1  HN11 SING N N 2  
ALZ N1  HN12 SING N N 3  
ALZ C2  C3   SING N N 4  
ALZ C2  H21A SING N N 5  
ALZ C2  H22A SING N N 6  
ALZ C3  C4   SING N N 7  
ALZ C3  H31  SING N N 8  
ALZ C3  H32  SING N N 9  
ALZ C4  C5   SING N N 10 
ALZ C4  H41  SING N N 11 
ALZ C4  H42  SING N N 12 
ALZ C5  N6   SING N N 13 
ALZ C5  H51  SING N N 14 
ALZ C5  H52  SING N N 15 
ALZ N6  N7   SING N N 16 
ALZ N6  HN6  SING N N 17 
ALZ N7  C8   SING N N 18 
ALZ N7  HN7  SING N N 19 
ALZ C8  O8   DOUB N N 20 
ALZ C8  C9   SING N N 21 
ALZ C9  N8   SING N N 22 
ALZ C9  C10  SING N N 23 
ALZ C9  H9   SING N N 24 
ALZ N8  C12  SING N N 25 
ALZ N8  C14  SING N N 26 
ALZ C10 C11  SING N N 27 
ALZ C10 H101 SING N N 28 
ALZ C10 H102 SING N N 29 
ALZ C11 C12  SING N N 30 
ALZ C11 H111 SING N N 31 
ALZ C11 H112 SING N N 32 
ALZ C12 H121 SING N N 33 
ALZ C12 H122 SING N N 34 
ALZ C14 O14  DOUB N N 35 
ALZ C14 O15  SING N N 36 
ALZ O15 C16  SING N N 37 
ALZ C16 C17  SING N N 38 
ALZ C16 H161 SING N N 39 
ALZ C16 H162 SING N N 40 
ALZ C17 C18  DOUB Y N 41 
ALZ C17 C22  SING Y N 42 
ALZ C18 C19  SING Y N 43 
ALZ C18 H18  SING N N 44 
ALZ C19 C20  DOUB Y N 45 
ALZ C19 H19  SING N N 46 
ALZ C20 C21  SING Y N 47 
ALZ C20 H20  SING N N 48 
ALZ C21 C22  DOUB Y N 49 
ALZ C21 H21  SING N N 50 
ALZ C22 H22  SING N N 51 
# 
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 
ALZ SMILES           ACDLabs              10.04 O=C(NNCCCCN)C2N(C(=O)OCc1ccccc1)CCC2                                                                                                               
ALZ InChI            InChI                1.02b InChI=1/C17H26N4O3/c18-10-4-5-11-19-20-16(22)15-9-6-12-21(15)17(23)24-13-14-7-2-1-3-8-14/h1-3,7-8,15,19H,4-6,9-13,18H2,(H,20,22)/t15-/m0/s1/f/h20H 
ALZ InChIKey         InChI                1.02b MOCIXHUQBOUBAK-QTNNGFIUDM                                                                                                                          
ALZ SMILES_CANONICAL CACTVS               3.341 NCCCCNNC(=O)[C@@H]1CCCN1C(=O)OCc2ccccc2                                                                                                            
ALZ SMILES           CACTVS               3.341 NCCCCNNC(=O)[CH]1CCCN1C(=O)OCc2ccccc2                                                                                                              
ALZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)COC(=O)N2CCC[C@H]2C(=O)NNCCCCN                                                                                                           
ALZ SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)COC(=O)N2CCCC2C(=O)NNCCCCN                                                                                                               
# 
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 
ALZ "SYSTEMATIC NAME" ACDLabs              10.04 "benzyl (2S)-2-{[2-(4-aminobutyl)hydrazino]carbonyl}pyrrolidine-1-carboxylate (non-preferred name)" 
ALZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl (2S)-2-[(4-aminobutylamino)carbamoyl]pyrrolidine-1-carboxylate"                       
# 
