data_AVI
# 
_chem_comp.id                                    AVI 
_chem_comp.name                                  N,N-dimethyl-L-histidine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H13 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-05-12 
_chem_comp.pdbx_modified_date                    2014-11-28 
_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                        183.208 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AVI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4PIN 
_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 
AVI CAL C1  C 0 1 N N N 10.005 15.985 16.663 1.617  -1.859 -1.238 CAL AVI 1  
AVI N   N1  N 0 1 N N N 9.015  15.901 15.591 0.771  -1.219 -0.222 N   AVI 2  
AVI CAM C2  C 0 1 N N N 9.405  16.901 14.593 1.156  -1.648 1.129  CAM AVI 3  
AVI CA  C3  C 0 1 N N S 9.097  14.595 14.935 0.817  0.244  -0.344 CA  AVI 4  
AVI C   C4  C 0 1 N N N 8.084  14.505 13.793 2.211  0.729  -0.039 C   AVI 5  
AVI OXT O1  O 0 1 N N N 6.907  14.672 14.120 2.490  2.041  -0.089 OXT AVI 6  
AVI O   O2  O 0 1 N N N 8.464  14.256 12.650 3.077  -0.062 0.250  O   AVI 7  
AVI CB  C5  C 0 1 N N N 8.839  13.446 15.915 -0.169 0.869  0.645  CB  AVI 8  
AVI CG  C6  C 0 1 Y N N 8.904  12.091 15.283 -1.575 0.482  0.265  CG  AVI 9  
AVI ND1 N2  N 0 1 Y N N 8.092  11.103 15.623 -2.149 0.674  -0.931 ND1 AVI 10 
AVI CE1 C7  C 0 1 Y N N 8.358  10.021 14.917 -3.371 0.216  -0.900 CE1 AVI 11 
AVI NE2 N3  N 0 1 Y N N 9.354  10.299 14.102 -3.614 -0.286 0.329  NE2 AVI 12 
AVI CD2 C8  C 0 1 Y N N 9.721  11.605 14.312 -2.473 -0.123 1.066  CD2 AVI 13 
AVI HE2 H1  H 0 1 N N N 9.761  15.252 17.446 1.564  -2.942 -1.126 HE2 AVI 14 
AVI HE3 H2  H 0 1 N N N 11.004 15.769 16.257 1.266  -1.580 -2.232 HE3 AVI 15 
AVI HAL H3  H 0 1 N N N 9.995  16.997 17.093 2.649  -1.531 -1.112 HAL AVI 16 
AVI HE4 H5  H 0 1 N N N 9.359  17.904 15.041 2.194  -1.373 1.316  HE4 AVI 17 
AVI HAM H6  H 0 1 N N N 10.431 16.698 14.253 0.513  -1.159 1.862  HAM AVI 18 
AVI HE5 H7  H 0 1 N N N 8.718  16.851 13.736 1.045  -2.729 1.213  HE5 AVI 19 
AVI HA  H8  H 0 1 N N N 10.105 14.467 14.513 0.546  0.533  -1.360 HA  AVI 20 
AVI H1  H9  H 0 1 N N N 6.349  14.578 13.357 3.398  2.305  0.115  H1  AVI 21 
AVI HB1 H10 H 0 1 N N N 9.595  13.494 16.713 0.048  0.510  1.651  HB1 AVI 22 
AVI HB2 H11 H 0 1 N N N 7.837  13.579 16.350 -0.071 1.955  0.618  HB2 AVI 23 
AVI HE1 H13 H 0 1 N N N 7.848  9.072  14.994 -4.072 0.237  -1.722 HE1 AVI 24 
AVI HKL H14 H 0 1 N N N 9.770  9.670  13.446 -4.441 -0.693 0.632  HKL AVI 25 
AVI HD2 H15 H 0 1 N N N 10.508 12.143 13.803 -2.323 -0.417 2.095  HD2 AVI 26 
# 
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 
AVI O   C   DOUB N N 1  
AVI C   OXT SING N N 2  
AVI C   CA  SING N N 3  
AVI NE2 CD2 SING Y N 4  
AVI NE2 CE1 SING Y N 5  
AVI CD2 CG  DOUB Y N 6  
AVI CAM N   SING N N 7  
AVI CE1 ND1 DOUB Y N 8  
AVI CA  N   SING N N 9  
AVI CA  CB  SING N N 10 
AVI CG  ND1 SING Y N 11 
AVI CG  CB  SING N N 12 
AVI N   CAL SING N N 13 
AVI CAL HE2 SING N N 14 
AVI CAL HE3 SING N N 15 
AVI CAL HAL SING N N 16 
AVI CAM HE4 SING N N 17 
AVI CAM HAM SING N N 18 
AVI CAM HE5 SING N N 19 
AVI CA  HA  SING N N 20 
AVI OXT H1  SING N N 21 
AVI CB  HB1 SING N N 22 
AVI CB  HB2 SING N N 23 
AVI CE1 HE1 SING N N 24 
AVI NE2 HKL SING N N 25 
AVI CD2 HD2 SING N N 26 
# 
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 
AVI SMILES           ACDLabs              12.01 "O=C(O)C(N(C)C)Cc1ncnc1"                                                                            
AVI InChI            InChI                1.03  "InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1" 
AVI InChIKey         InChI                1.03  IMOBSLOLPCWZKQ-ZETCQYMHSA-N                                                                         
AVI SMILES_CANONICAL CACTVS               3.385 "CN(C)[C@@H](Cc1c[nH]cn1)C(O)=O"                                                                    
AVI SMILES           CACTVS               3.385 "CN(C)[CH](Cc1c[nH]cn1)C(O)=O"                                                                      
AVI SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C)[C@@H](Cc1c[nH]cn1)C(=O)O"                                                                    
AVI SMILES           "OpenEye OEToolkits" 1.9.2 "CN(C)C(Cc1c[nH]cn1)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 
AVI "SYSTEMATIC NAME" ACDLabs              12.01 N,N-dimethyl-L-histidine                                    
AVI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-(dimethylamino)-3-(1H-imidazol-4-yl)propanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
AVI "Create component"  2014-05-12 RCSB 
AVI "Modify descriptor" 2014-09-05 RCSB 
AVI "Initial release"   2014-12-03 RCSB 
# 
