data_MBH
# 
_chem_comp.id                                    MBH 
_chem_comp.name                                  "1-BENZYL-1-METHYL-1-(2-ACETYL)HYDRAZINIUM ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAI 
_chem_comp.formula                               "C10 H15 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_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                        179.239 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MBH 
_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        1BMA 
_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 
MBH N1   N1   N 1 1 N N R 37.773 20.686 35.406 1.110  0.189  -0.128 N1   MBH 1  
MBH N2   N2   N 0 1 N N N 39.121 20.568 36.190 1.035  -1.051 0.627  N2   MBH 2  
MBH C    C    C 0 1 N N N 37.712 22.117 34.940 0.099  0.175  -1.194 C    MBH 3  
MBH C1   C1   C 0 1 Y N N 36.522 22.554 34.080 -1.272 0.040  -0.584 C1   MBH 4  
MBH C2   C2   C 0 1 Y N N 35.753 23.641 34.490 -1.989 1.170  -0.237 C2   MBH 5  
MBH C3   C3   C 0 1 Y N N 34.724 24.077 33.677 -3.247 1.045  0.322  C3   MBH 6  
MBH C4   C4   C 0 1 Y N N 34.426 23.461 32.459 -3.788 -0.209 0.534  C4   MBH 7  
MBH C5   C5   C 0 1 Y N N 35.179 22.373 32.039 -3.072 -1.339 0.186  C5   MBH 8  
MBH C6   C6   C 0 1 Y N N 36.225 21.923 32.850 -1.816 -1.214 -0.377 C6   MBH 9  
MBH C1M  C1M  C 0 1 N N N 38.160 19.713 34.316 0.859  1.324  0.770  C1M  MBH 10 
MBH CA2  CA2  C 0 1 N N N 36.531 20.238 36.106 2.447  0.321  -0.722 CA2  MBH 11 
MBH CA1  CA1  C 0 1 N N N 36.544 18.892 36.812 3.490  0.212  0.360  CA1  MBH 12 
MBH O    O    O 0 1 N N N 36.668 17.792 36.251 4.373  -0.607 0.268  O    MBH 13 
MBH HN21 1HN2 H 0 0 N N N 39.162 19.598 36.505 1.213  -1.800 -0.026 HN21 MBH 14 
MBH HN22 2HN2 H 0 0 N N N 39.222 21.250 36.941 1.808  -1.043 1.276  HN22 MBH 15 
MBH H1   1H   H 0 1 N N N 37.786 22.790 35.825 0.155  1.105  -1.760 H1   MBH 16 
MBH H2A  2H   H 0 1 N N N 38.657 22.364 34.403 0.286  -0.667 -1.860 H2A  MBH 17 
MBH H2   H2   H 0 1 N N N 35.956 24.150 35.447 -1.566 2.149  -0.403 H2   MBH 18 
MBH H3   H3   H 0 1 N N N 34.123 24.940 34.009 -3.807 1.928  0.594  H3   MBH 19 
MBH H4   H4   H 0 1 N N N 33.598 23.832 31.831 -4.771 -0.306 0.971  H4   MBH 20 
MBH H5   H5   H 0 1 N N N 34.951 21.876 31.080 -3.495 -2.318 0.352  H5   MBH 21 
MBH H6   H6   H 0 1 N N N 36.823 21.059 32.515 -1.256 -2.097 -0.649 H6   MBH 22 
MBH H1M1 1H1M H 0 0 N N N 37.198 19.797 33.757 1.609  1.335  1.561  H1M1 MBH 23 
MBH H1M2 2H1M H 0 0 N N N 39.104 19.908 33.756 0.915  2.254  0.204  H1M2 MBH 24 
MBH H1M3 3H1M H 0 0 N N N 38.494 18.694 34.623 -0.133 1.226  1.211  H1M3 MBH 25 
MBH HA21 1HA2 H 0 0 N N N 36.219 21.025 36.831 2.599  -0.472 -1.454 HA21 MBH 26 
MBH HA22 2HA2 H 0 0 N N N 35.680 20.261 35.385 2.532  1.290  -1.213 HA22 MBH 27 
MBH HA1  HA1  H 0 1 N N N 36.449 18.682 37.890 3.449  0.867  1.218  HA1  MBH 28 
# 
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 
MBH N1  N2   SING N N 1  
MBH N1  C    SING N N 2  
MBH N1  C1M  SING N N 3  
MBH N1  CA2  SING N N 4  
MBH N2  HN21 SING N N 5  
MBH N2  HN22 SING N N 6  
MBH C   C1   SING N N 7  
MBH C   H1   SING N N 8  
MBH C   H2A  SING N N 9  
MBH C1  C2   DOUB Y N 10 
MBH C1  C6   SING Y N 11 
MBH C2  C3   SING Y N 12 
MBH C2  H2   SING N N 13 
MBH C3  C4   DOUB Y N 14 
MBH C3  H3   SING N N 15 
MBH C4  C5   SING Y N 16 
MBH C4  H4   SING N N 17 
MBH C5  C6   DOUB Y N 18 
MBH C5  H5   SING N N 19 
MBH C6  H6   SING N N 20 
MBH C1M H1M1 SING N N 21 
MBH C1M H1M2 SING N N 22 
MBH C1M H1M3 SING N N 23 
MBH CA2 CA1  SING N N 24 
MBH CA2 HA21 SING N N 25 
MBH CA2 HA22 SING N N 26 
MBH CA1 O    DOUB N N 27 
MBH CA1 HA1  SING N N 28 
# 
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 
MBH SMILES           ACDLabs              10.04 O=CC[N+](N)(Cc1ccccc1)C                                                                 
MBH InChI            InChI                1.02b InChI=1/C10H15N2O/c1-12(11,7-8-13)9-10-5-3-2-4-6-10/h2-6,8H,7,9,11H2,1H3/q+1/t12-/m0/s1 
MBH InChIKey         InChI                1.02b WJKDURBQMJHEIB-LBPRGKRZBB                                                               
MBH SMILES_CANONICAL CACTVS               3.341 C[N@+](N)(CC=O)Cc1ccccc1                                                                
MBH SMILES           CACTVS               3.341 C[N+](N)(CC=O)Cc1ccccc1                                                                 
MBH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[N@+](CC=O)(Cc1ccccc1)N                                                                
MBH SMILES           "OpenEye OEToolkits" 1.5.0 C[N+](CC=O)(Cc1ccccc1)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 
MBH "SYSTEMATIC NAME" ACDLabs              10.04 (1R)-1-benzyl-1-methyl-1-(2-oxoethyl)diazanium      
MBH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (R)-amino-methyl-(2-oxoethyl)-(phenylmethyl)azanium 
# 
