data_1PI
# 
_chem_comp.id                                    1PI 
_chem_comp.name                                  "3-(1-CARBAMIMIDOYL-PIPERIDIN-3-YL)-L-ALANINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H18 N4 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                    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                        214.265 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     1PI 
_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        1ZZZ 
_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 
1PI C2   C2   C 0 1 N N R 19.338 2.158  28.191 0.900  0.250  -0.043 C2   1PI 1  
1PI C3   C3   C 0 1 N N N 20.124 2.085  26.865 -0.144 -0.638 -0.725 C3   1PI 2  
1PI N    N    N 0 1 N N N 21.288 0.355  29.555 -0.775 1.563  1.922  N    1PI 3  
1PI C15  C15  C 0 1 N N S 19.955 0.525  29.958 -0.402 0.152  2.086  C15  1PI 4  
1PI C16  C16  C 0 1 N N N 19.452 -0.507 31.073 -0.337 -0.183 3.553  C16  1PI 5  
1PI O5   O5   O 0 1 N N N 18.056 -0.629 31.172 -0.036 0.668  4.355  O5   1PI 6  
1PI O6   O6   O 0 1 N Y N 19.287 -1.818 29.834 -0.614 -1.429 3.970  O6   1PI 7  
1PI C17  C17  C 0 1 N N N 19.195 0.804  28.765 0.966  -0.090 1.446  C17  1PI 8  
1PI CZ   CZ   C 0 1 N N N 19.990 3.754  25.054 -1.245 -0.054 -2.859 CZ   1PI 9  
1PI NE   NE   N 0 1 N N N 20.277 3.413  26.375 -0.102 -0.391 -2.173 NE   1PI 10 
1PI CD   CD   C 0 1 N N N 20.979 4.378  27.320 1.183  -0.509 -2.873 CD   1PI 11 
1PI CG   CG   C 0 1 N N N 20.191 4.532  28.619 2.213  0.377  -2.167 CG   1PI 12 
1PI C1   C1   C 0 1 N N N 20.050 3.178  29.156 2.269  0.005  -0.684 C1   1PI 13 
1PI NH1  NH1  N 0 1 N N N 19.541 2.875  24.212 -2.396 -0.054 -2.247 NH1  1PI 14 
1PI NH2  NH2  N 0 1 N N N 20.130 4.970  24.720 -1.174 0.281  -4.190 NH2  1PI 15 
1PI H2   H2   H 0 1 N Y N 18.302 2.536  28.020 0.623  1.297  -0.165 H2   1PI 16 
1PI H31  1H3  H 0 1 N N N 21.095 1.547  26.967 0.081  -1.685 -0.526 H31  1PI 17 
1PI H32  2H3  H 0 1 N N N 19.653 1.401  26.120 -1.136 -0.396 -0.342 H32  1PI 18 
1PI HN1A 1HN  H 0 0 N N N 21.608 1.012  28.844 -0.062 2.107  2.384  HN1A 1PI 19 
1PI HN2  2HN  H 0 1 N N N 21.443 -0.603 29.243 -0.705 1.769  0.937  HN2  1PI 20 
1PI H15  H15  H 0 1 N N N 19.786 1.415  30.607 -1.147 -0.479 1.601  H15  1PI 21 
1PI HO6  HO6  H 0 1 N N N 18.988 -2.430 30.495 -0.573 -1.644 4.912  HO6  1PI 22 
1PI H171 1H17 H 0 0 N N N 18.116 0.587  28.948 1.711  0.540  1.931  H171 1PI 23 
1PI H172 2H17 H 0 0 N N N 19.427 0.040  27.986 1.243  -1.137 1.568  H172 1PI 24 
1PI HD1  1HD  H 0 1 N N N 22.034 4.074  27.510 1.068  -0.183 -3.907 HD1  1PI 25 
1PI HD2  2HD  H 0 1 N N N 21.172 5.363  26.835 1.517  -1.547 -2.850 HD2  1PI 26 
1PI HG1  1HG  H 0 1 N N N 20.647 5.253  29.336 1.923  1.423  -2.269 HG1  1PI 27 
1PI HG2  2HG  H 0 1 N N N 19.220 5.067  28.493 3.194  0.225  -2.617 HG2  1PI 28 
1PI H11  1H1  H 0 1 N N N 19.530 3.205  30.141 3.018  0.618  -0.183 H11  1PI 29 
1PI H12  2H1  H 0 1 N N N 21.043 2.782  29.472 2.534  -1.046 -0.583 H12  1PI 30 
1PI HN1  HN1  H 0 1 N N N 18.766 2.835  24.874 -3.202 0.183  -2.732 HN1  1PI 31 
1PI HN21 1HN2 H 0 0 N N N 19.920 5.219  23.753 -1.966 0.594  -4.654 HN21 1PI 32 
1PI HN22 2HN2 H 0 0 N N N 21.075 5.276  24.949 -0.332 0.204  -4.666 HN22 1PI 33 
# 
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 
1PI C2  C3   SING N N 1  
1PI C2  C17  SING N N 2  
1PI C2  C1   SING N N 3  
1PI C2  H2   SING N N 4  
1PI C3  NE   SING N N 5  
1PI C3  H31  SING N N 6  
1PI C3  H32  SING N N 7  
1PI N   C15  SING N N 8  
1PI N   HN1A SING N N 9  
1PI N   HN2  SING N N 10 
1PI C15 C16  SING N N 11 
1PI C15 C17  SING N N 12 
1PI C15 H15  SING N N 13 
1PI C16 O5   DOUB N N 14 
1PI C16 O6   SING N N 15 
1PI O6  HO6  SING N N 16 
1PI C17 H171 SING N N 17 
1PI C17 H172 SING N N 18 
1PI CZ  NE   SING N N 19 
1PI CZ  NH1  DOUB N N 20 
1PI CZ  NH2  SING N N 21 
1PI NE  CD   SING N N 22 
1PI CD  CG   SING N N 23 
1PI CD  HD1  SING N N 24 
1PI CD  HD2  SING N N 25 
1PI CG  C1   SING N N 26 
1PI CG  HG1  SING N N 27 
1PI CG  HG2  SING N N 28 
1PI C1  H11  SING N N 29 
1PI C1  H12  SING N N 30 
1PI NH1 HN1  SING N N 31 
1PI NH2 HN21 SING N N 32 
1PI NH2 HN22 SING N N 33 
# 
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 
1PI SMILES           ACDLabs              10.04 "O=C(O)C(N)CC1CCCN(C(=[N@H])N)C1"                                                                                         
1PI InChI            InChI                1.02b "InChI=1/C9H18N4O2/c10-7(8(14)15)4-6-2-1-3-13(5-6)9(11)12/h6-7H,1-5,10H2,(H3,11,12)(H,14,15)/t6-,7+/m1/s1/f/h11,14H,12H2" 
1PI InChIKey         InChI                1.02b UOLLMTQKHMQZNJ-BHPYGRFIDG                                                                                                 
1PI SMILES_CANONICAL CACTVS               3.341 "N[C@@H](C[C@H]1CCCN(C1)C(N)=N)C(O)=O"                                                                                    
1PI SMILES           CACTVS               3.341 "N[CH](C[CH]1CCCN(C1)C(N)=N)C(O)=O"                                                                                       
1PI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C[C@@H](CN(C1)C(=N)N)C[C@@H](C(=O)O)N"                                                                                 
1PI SMILES           "OpenEye OEToolkits" 1.5.0 "C1CC(CN(C1)C(=N)N)CC(C(=O)O)N"                                                                                           
# 
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 
1PI "SYSTEMATIC NAME" ACDLabs              10.04 "3-[(3R)-1-carbamimidoylpiperidin-3-yl]-L-alanine"                  
1PI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-[(3R)-1-carbamimidoylpiperidin-3-yl]propanoic acid" 
# 
