data_ZDP
# 
_chem_comp.id                                    ZDP 
_chem_comp.name                                  "(2S,6S)-2,6-DIAMINO-2-METHYLHEPTANEDIOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H16 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-04-13 
_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                        204.224 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZDP 
_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        2GKE 
_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 
ZDP OAE  OAE  O 0 1 N N N 21.913 18.911 7.402  -4.277 -1.372 0.845  OAE  ZDP 1  
ZDP CAP  CAP  C 0 1 N N N 21.882 17.944 6.600  -3.905 -0.364 0.041  CAP  ZDP 2  
ZDP OAG  OAG  O 0 1 N N N 21.703 18.132 5.371  -4.579 -0.080 -0.922 OAG  ZDP 3  
ZDP CAS  CAS  C 0 1 N N S 22.085 16.561 7.119  -2.649 0.413  0.337  CAS  ZDP 4  
ZDP NAB  NAB  N 0 1 N N N 21.611 15.591 6.129  -2.701 1.710  -0.351 NAB  ZDP 5  
ZDP CAK  CAK  C 0 1 N N N 23.592 16.361 7.386  -1.433 -0.376 -0.154 CAK  ZDP 6  
ZDP CAJ  CAJ  C 0 1 N N N 23.940 14.972 7.954  -0.152 0.352  0.258  CAJ  ZDP 7  
ZDP CAM  CAM  C 0 1 N N N 23.530 14.823 9.424  1.063  -0.437 -0.233 CAM  ZDP 8  
ZDP CAT  CAT  C 0 1 N N S 23.913 13.469 10.045 2.344  0.291  0.178  CAT  ZDP 9  
ZDP NAC  NAC  N 0 1 N N N 22.883 12.438 9.708  2.394  0.406  1.642  NAC  ZDP 10 
ZDP CAQ  CAQ  C 0 1 N N N 23.956 13.563 11.563 3.541  -0.486 -0.305 CAQ  ZDP 11 
ZDP OAH  OAH  O 0 1 N N N 24.172 12.498 12.173 4.722  -0.359 0.322  OAH  ZDP 12 
ZDP OAF  OAF  O 0 1 N N N 23.757 14.674 12.158 3.439  -1.223 -1.257 OAF  ZDP 13 
ZDP CAN  CAN  C 0 1 N N N 25.216 12.943 9.410  2.358  1.689  -0.444 CAN  ZDP 14 
ZDP HOAE HOAE H 0 0 N N N 21.785 19.723 6.925  -5.083 -1.871 0.655  HOAE ZDP 15 
ZDP HAS  HAS  H 0 1 N N N 21.519 16.412 8.051  -2.567 0.575  1.412  HAS  ZDP 16 
ZDP HAB1 1HAB H 0 0 N N N 21.503 16.043 5.244  -2.776 1.512  -1.337 HAB1 ZDP 17 
ZDP HAB2 2HAB H 0 0 N N N 22.276 14.849 6.045  -3.567 2.149  -0.076 HAB2 ZDP 18 
ZDP HAK1 1HAK H 0 0 N N N 24.127 16.484 6.433  -1.470 -0.462 -1.240 HAK1 ZDP 19 
ZDP HAK2 2HAK H 0 0 N N N 23.889 17.104 8.141  -1.443 -1.372 0.290  HAK2 ZDP 20 
ZDP HAJ1 1HAJ H 0 0 N N N 23.409 14.210 7.364  -0.116 0.437  1.344  HAJ1 ZDP 21 
ZDP HAJ2 2HAJ H 0 0 N N N 25.031 14.847 7.894  -0.142 1.348  -0.185 HAJ2 ZDP 22 
ZDP HAM1 1HAM H 0 0 N N N 24.032 15.615 9.999  1.027  -0.522 -1.319 HAM1 ZDP 23 
ZDP HAM2 2HAM H 0 0 N N N 22.433 14.894 9.460  1.053  -1.433 0.210  HAM2 ZDP 24 
ZDP HAC1 1HAC H 0 0 N N N 22.653 12.501 8.737  1.528  0.839  1.928  HAC1 ZDP 25 
ZDP HAC2 2HAC H 0 0 N N N 23.246 11.527 9.906  2.382  -0.534 2.007  HAC2 ZDP 26 
ZDP HOAH HOAH H 0 0 N N N 24.161 12.661 13.109 5.490  -0.858 0.011  HOAH ZDP 27 
ZDP HAN1 1HAN H 0 0 N N N 25.072 12.818 8.327  3.271  2.208  -0.150 HAN1 ZDP 28 
ZDP HAN2 2HAN H 0 0 N N N 26.028 13.662 9.591  2.322  1.604  -1.530 HAN2 ZDP 29 
ZDP HAN3 3HAN H 0 0 N N N 25.477 11.974 9.859  1.493  2.251  -0.094 HAN3 ZDP 30 
# 
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 
ZDP OAE CAP  SING N N 1  
ZDP OAE HOAE SING N N 2  
ZDP CAP OAG  DOUB N N 3  
ZDP CAP CAS  SING N N 4  
ZDP CAS NAB  SING N N 5  
ZDP CAS CAK  SING N N 6  
ZDP CAS HAS  SING N N 7  
ZDP NAB HAB1 SING N N 8  
ZDP NAB HAB2 SING N N 9  
ZDP CAK CAJ  SING N N 10 
ZDP CAK HAK1 SING N N 11 
ZDP CAK HAK2 SING N N 12 
ZDP CAJ CAM  SING N N 13 
ZDP CAJ HAJ1 SING N N 14 
ZDP CAJ HAJ2 SING N N 15 
ZDP CAM CAT  SING N N 16 
ZDP CAM HAM1 SING N N 17 
ZDP CAM HAM2 SING N N 18 
ZDP CAT NAC  SING N N 19 
ZDP CAT CAQ  SING N N 20 
ZDP CAT CAN  SING N N 21 
ZDP NAC HAC1 SING N N 22 
ZDP NAC HAC2 SING N N 23 
ZDP CAQ OAH  SING N N 24 
ZDP CAQ OAF  DOUB N N 25 
ZDP OAH HOAH SING N N 26 
ZDP CAN HAN1 SING N N 27 
ZDP CAN HAN2 SING N N 28 
ZDP CAN HAN3 SING N N 29 
# 
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 
ZDP SMILES           ACDLabs              10.04 O=C(O)C(N)(CCCC(N)C(=O)O)C                                                                                       
ZDP InChI            InChI                1.02b InChI=1/C8H16N2O4/c1-8(10,7(13)14)4-2-3-5(9)6(11)12/h5H,2-4,9-10H2,1H3,(H,11,12)(H,13,14)/t5-,8-/m0/s1/f/h11,13H 
ZDP InChIKey         InChI                1.02b TVZGBXIJPFGQBJ-CSWLYPBKDB                                                                                        
ZDP SMILES_CANONICAL CACTVS               3.341 C[C@](N)(CCC[C@H](N)C(O)=O)C(O)=O                                                                                
ZDP SMILES           CACTVS               3.341 C[C](N)(CCC[CH](N)C(O)=O)C(O)=O                                                                                  
ZDP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@](CCC[C@@H](C(=O)O)N)(C(=O)O)N                                                                               
ZDP SMILES           "OpenEye OEToolkits" 1.5.0 CC(CCCC(C(=O)O)N)(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 
ZDP "SYSTEMATIC NAME" ACDLabs              10.04 "(2S,6S)-2,6-diamino-2-methylheptanedioic acid"  
ZDP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,6S)-2,6-diamino-2-methyl-heptanedioic acid" 
# 
