data_45L
# 
_chem_comp.id                                    45L 
_chem_comp.name                                  3-methylbenzohydrazide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-02-10 
_chem_comp.pdbx_modified_date                    2016-02-12 
_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                        150.178 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     45L 
_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        4Y36 
_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 
45L C4  C1  C 0 1 Y N N 1.088 10.799 11.287 1.505  1.868  -0.003 C4  45L 1  
45L C5  C2  C 0 1 Y N N 1.235 9.426  11.337 0.192  1.444  0.002  C5  45L 2  
45L C6  C3  C 0 1 N N N 2.980 11.673 8.117  3.382  -1.412 -0.008 C6  45L 3  
45L N1  N1  N 0 1 N N N 2.263 5.280  9.072  -3.803 0.089  0.017  N1  45L 4  
45L C7  C4  C 0 1 N N N 2.117 7.283  10.388 -1.501 -0.383 0.013  C7  45L 5  
45L O   O1  O 0 1 N N N 2.011 6.656  11.439 -1.750 -1.573 0.018  O   45L 6  
45L N   N2  N 0 1 N N N 2.343 6.682  9.218  -2.506 0.516  0.012  N   45L 7  
45L C   C5  C 0 1 Y N N 1.956 8.768  10.349 -0.097 0.079  0.008  C   45L 8  
45L C3  C6  C 0 1 Y N N 1.659 11.518 10.254 2.534  0.944  -0.008 C3  45L 9  
45L C2  C7  C 0 1 Y N N 2.374 10.885 9.249  2.255  -0.412 -0.008 C2  45L 10 
45L C1  C8  C 0 1 Y N N 2.517 9.506  9.313  0.947  -0.849 0.008  C1  45L 11 
45L H1  H1  H 0 1 N N N 0.527 11.310 12.055 1.730  2.925  -0.007 H1  45L 12 
45L H2  H2  H 0 1 N N N 0.789 8.864  12.145 -0.610 2.167  0.003  H2  45L 13 
45L H3  H3  H 0 1 N N N 2.255 11.749 7.293  3.644  -1.663 -1.036 H3  45L 14 
45L H4  H4  H 0 1 N N N 3.240 12.682 8.471  4.249  -0.982 0.493  H4  45L 15 
45L H5  H5  H 0 1 N N N 3.888 11.164 7.761  3.068  -2.313 0.517  H5  45L 16 
45L H6  H6  H 0 1 N N N 2.465 5.031  8.125  -4.441 0.871  0.016  H6  45L 17 
45L H7  H7  H 0 1 N N N 2.926 4.843  9.680  -3.984 -0.527 -0.762 H7  45L 18 
45L H8  H8  H 0 1 N N N 2.576 7.241  8.422  -2.307 1.465  0.009  H8  45L 19 
45L H9  H9  H 0 1 N N N 1.546 12.592 10.229 3.560  1.281  -0.012 H9  45L 20 
45L H10 H10 H 0 1 N N N 3.076 8.996  8.542  0.730  -1.907 0.022  H10 45L 21 
# 
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 
45L C6 C2  SING N N 1  
45L N1 N   SING N N 2  
45L N  C7  SING N N 3  
45L C2 C1  DOUB Y N 4  
45L C2 C3  SING Y N 5  
45L C1 C   SING Y N 6  
45L C3 C4  DOUB Y N 7  
45L C  C7  SING N N 8  
45L C  C5  DOUB Y N 9  
45L C7 O   DOUB N N 10 
45L C4 C5  SING Y N 11 
45L C4 H1  SING N N 12 
45L C5 H2  SING N N 13 
45L C6 H3  SING N N 14 
45L C6 H4  SING N N 15 
45L C6 H5  SING N N 16 
45L N1 H6  SING N N 17 
45L N1 H7  SING N N 18 
45L N  H8  SING N N 19 
45L C3 H9  SING N N 20 
45L C1 H10 SING N N 21 
# 
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 
45L SMILES           ACDLabs              12.01 "O=C(NN)c1cccc(c1)C"                                                   
45L InChI            InChI                1.03  "InChI=1S/C8H10N2O/c1-6-3-2-4-7(5-6)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)" 
45L InChIKey         InChI                1.03  XFNNAMBYJSQXKF-UHFFFAOYSA-N                                            
45L SMILES_CANONICAL CACTVS               3.385 "Cc1cccc(c1)C(=O)NN"                                                   
45L SMILES           CACTVS               3.385 "Cc1cccc(c1)C(=O)NN"                                                   
45L SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cccc(c1)C(=O)NN"                                                   
45L SMILES           "OpenEye OEToolkits" 1.9.2 "Cc1cccc(c1)C(=O)NN"                                                   
# 
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 
45L "SYSTEMATIC NAME" ACDLabs              12.01 3-methylbenzohydrazide 
45L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 3-methylbenzohydrazide 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
45L "Create component" 2015-02-10 EBI  
45L "Initial release"  2016-02-17 RCSB 
# 
