data_BZP
# 
_chem_comp.id                                    BZP 
_chem_comp.name                                  N1-CARBOXYPIPERAZINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H10 N2 O2" 
_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                        130.145 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BZP 
_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        1MEM 
_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 
BZP N1  N1  N 0 1 N N N 23.684 1.627  5.333 -0.036 -0.283 0.306  N1  BZP 1  
BZP C1  C1  C 0 1 N N N 22.467 2.154  5.176 -0.078 0.029  1.616  C1  BZP 2  
BZP O1  O1  O 0 1 N N N 22.315 3.094  4.395 -1.149 0.181  2.170  O1  BZP 3  
BZP O2  O2  O 0 1 N Y N 21.408 1.597  5.763 1.065  0.174  2.311  O2  BZP 4  
BZP C2  C2  C 0 1 N N N 24.889 2.186  4.636 -1.272 -0.447 -0.475 C2  BZP 5  
BZP C3  C3  C 0 1 N N N 26.104 2.190  5.488 -1.141 0.371  -1.764 C3  BZP 6  
BZP N4  N4  N 0 1 N N N 26.345 0.849  6.018 0.063  -0.044 -2.491 N4  BZP 7  
BZP C5  C5  C 0 1 N N N 25.237 0.357  6.833 1.222  0.348  -1.681 C5  BZP 8  
BZP C6  C6  C 0 1 N N N 23.942 0.354  6.060 1.247  -0.466 -0.389 C6  BZP 9  
BZP HO2 HO2 H 0 1 N N N 20.542 1.971  5.651 1.034  0.398  3.251  HO2 BZP 10 
BZP H21 1H2 H 0 1 N N N 25.077 1.649  3.676 -1.414 -1.499 -0.722 H21 BZP 11 
BZP H22 2H2 H 0 1 N N N 24.679 3.205  4.237 -2.123 -0.087 0.102  H22 BZP 12 
BZP H31 1H3 H 0 1 N N N 26.992 2.592  4.947 -2.018 0.207  -2.389 H31 BZP 13 
BZP H32 2H3 H 0 1 N N N 26.045 2.955  6.296 -1.067 1.430  -1.515 H32 BZP 14 
BZP HN4 HN4 H 0 1 N N N 27.223 0.812  6.534 0.098  0.507  -3.334 HN4 BZP 15 
BZP H51 1H5 H 0 1 N N N 25.459 -0.648 7.260 2.137  0.165  -2.245 H51 BZP 16 
BZP H52 2H5 H 0 1 N N N 25.143 0.931  7.784 1.152  1.408  -1.438 H52 BZP 17 
BZP H61 1H6 H 0 1 N N N 23.084 0.098  6.725 2.063  -0.122 0.245  H61 BZP 18 
BZP H62 2H6 H 0 1 N N N 23.900 -0.515 5.362 1.384  -1.522 -0.623 H62 BZP 19 
# 
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 
BZP N1 C1  SING N N 1  
BZP N1 C2  SING N N 2  
BZP N1 C6  SING N N 3  
BZP C1 O1  DOUB N N 4  
BZP C1 O2  SING N N 5  
BZP O2 HO2 SING N N 6  
BZP C2 C3  SING N N 7  
BZP C2 H21 SING N N 8  
BZP C2 H22 SING N N 9  
BZP C3 N4  SING N N 10 
BZP C3 H31 SING N N 11 
BZP C3 H32 SING N N 12 
BZP N4 C5  SING N N 13 
BZP N4 HN4 SING N N 14 
BZP C5 C6  SING N N 15 
BZP C5 H51 SING N N 16 
BZP C5 H52 SING N N 17 
BZP C6 H61 SING N N 18 
BZP C6 H62 SING N N 19 
# 
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 
BZP SMILES           ACDLabs              10.04 O=C(O)N1CCNCC1                                                 
BZP InChI            InChI                1.02b InChI=1/C5H10N2O2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)/f/h8H 
BZP InChIKey         InChI                1.02b RFIOZSIHFNEKFF-FZOZFQFYCW                                      
BZP SMILES_CANONICAL CACTVS               3.341 OC(=O)N1CCNCC1                                                 
BZP SMILES           CACTVS               3.341 OC(=O)N1CCNCC1                                                 
BZP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CN(CCN1)C(=O)O                                               
BZP SMILES           "OpenEye OEToolkits" 1.5.0 C1CN(CCN1)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 
BZP "SYSTEMATIC NAME" ACDLabs              10.04 "piperazine-1-carboxylic acid" 
BZP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "piperazine-1-carboxylic acid" 
# 
