data_1BA
# 
_chem_comp.id                                    1BA 
_chem_comp.name                                  "4-HYDROXY-N'-(4-ISOPROPYLBENZYL)BENZOHYDRAZIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H20 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-04-21 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        284.353 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1BA 
_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        2GPP 
_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 
1BA N1   N1  N 0 1 N N N -53.329 121.876 1.950  0.053  -0.210 -0.088 N1   1BA 1  
1BA C4   C4  C 0 1 Y N N -51.632 118.544 5.437  5.002  0.083  -0.190 C4   1BA 2  
1BA C5   C5  C 0 1 Y N N -53.007 118.567 5.490  4.356  0.177  1.028  C5   1BA 3  
1BA C6   C6  C 0 1 Y N N -53.701 119.392 4.632  3.009  0.487  1.074  C6   1BA 4  
1BA C7   C7  C 0 1 Y N N -53.034 120.194 3.731  2.308  0.696  -0.099 C7   1BA 5  
1BA C8   C8  C 0 1 N N N -53.822 121.071 2.843  0.839  1.031  -0.049 C8   1BA 6  
1BA C10  C10 C 0 1 Y N N -54.703 124.560 -0.135 -3.646 -0.387 -0.009 C10  1BA 7  
1BA C13  C13 C 0 1 Y N N -56.333 126.525 -1.034 -6.313 0.358  0.088  C13  1BA 8  
1BA C15  C15 C 0 1 Y N N -54.973 124.646 -1.478 -3.994 0.964  0.067  C15  1BA 9  
1BA C17  C17 C 0 1 Y N N -50.981 119.348 4.536  4.301  0.291  -1.363 C17  1BA 10 
1BA C1   C1  C 0 1 N N N -50.164 118.420 7.461  7.264  0.821  0.512  C1   1BA 11 
1BA C2   C2  C 0 1 N N N -50.779 117.668 6.307  6.471  -0.251 -0.240 C2   1BA 12 
1BA C3   C3  C 0 1 N N N -51.537 116.466 6.832  6.707  -1.613 0.415  C3   1BA 13 
1BA N2   N2  N 0 1 N N N -54.265 122.599 1.253  -1.262 0.158  -0.040 N2   1BA 14 
1BA C9   C9  C 0 1 N N N -53.805 123.492 0.305  -2.226 -0.784 -0.060 C9   1BA 15 
1BA O1   O1  O 0 1 N N N -52.701 123.478 -0.210 -1.925 -1.961 -0.121 O1   1BA 16 
1BA C11  C11 C 0 1 Y N N -55.235 125.448 0.769  -4.647 -1.362 -0.030 C11  1BA 17 
1BA C12  C12 C 0 1 Y N N -56.065 126.449 0.315  -5.972 -0.988 0.018  C12  1BA 18 
1BA O2   O2  O 0 1 N N N -57.157 127.515 -1.507 -7.620 0.723  0.135  O2   1BA 19 
1BA C14  C14 C 0 1 Y N N -55.799 125.638 -1.938 -5.321 1.331  0.109  C14  1BA 20 
1BA C16  C16 C 0 1 Y N N -51.667 120.179 3.683  2.953  0.597  -1.318 C16  1BA 21 
1BA HN1  HN1 H 0 1 N N N -52.816 121.325 1.292  0.206  -0.622 -0.996 HN1  1BA 22 
1BA H5   H5  H 0 1 N N N -53.536 117.945 6.197  4.904  0.014  1.944  H5   1BA 23 
1BA H6   H6  H 0 1 N N N -54.780 119.410 4.666  2.505  0.564  2.025  H6   1BA 24 
1BA H81  1H8 H 0 1 N N N -54.311 120.325 2.199  0.621  1.571  0.872  H81  1BA 25 
1BA H82  2H8 H 0 1 N N N -54.378 121.728 3.528  0.579  1.652  -0.906 H82  1BA 26 
1BA H15  H15 H 0 1 N N N -54.538 123.937 -2.167 -3.223 1.721  0.084  H15  1BA 27 
1BA H17  H17 H 0 1 N N N -49.902 119.327 4.496  4.805  0.214  -2.315 H17  1BA 28 
1BA H11A 1H1 H 0 0 N N N -50.835 119.237 7.765  8.326  0.579  0.476  H11A 1BA 29 
1BA H12A 2H1 H 0 0 N N N -49.194 118.837 7.151  7.096  1.791  0.045  H12A 1BA 30 
1BA H13  3H1 H 0 1 N N N -50.014 117.734 8.308  6.934  0.855  1.550  H13  1BA 31 
1BA H2   H2  H 0 1 N N N -49.968 117.313 5.654  6.801  -0.285 -1.279 H2   1BA 32 
1BA H31  1H3 H 0 1 N N N -52.498 116.795 7.254  6.377  -1.579 1.453  H31  1BA 33 
1BA H32  2H3 H 0 1 N N N -50.943 115.971 7.614  6.142  -2.376 -0.121 H32  1BA 34 
1BA H33  3H3 H 0 1 N N N -51.721 115.760 6.009  7.769  -1.855 0.379  H33  1BA 35 
1BA HN2  HN2 H 0 1 N N N -55.243 122.483 1.425  -1.502 1.096  0.009  HN2  1BA 36 
1BA H11  H11 H 0 1 N N N -55.005 125.362 1.821  -4.383 -2.408 -0.084 H11  1BA 37 
1BA H12  H12 H 0 1 N N N -56.497 127.160 1.003  -6.746 -1.741 0.002  H12  1BA 38 
1BA HO2  HO2 H 0 1 N N N -57.347 128.130 -0.808 -7.867 0.756  1.069  HO2  1BA 39 
1BA H14  H14 H 0 1 N N N -56.026 125.721 -2.991 -5.590 2.375  0.164  H14  1BA 40 
1BA H16  H16 H 0 1 N N N -51.135 120.810 2.986  2.405  0.760  -2.234 H16  1BA 41 
# 
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 
1BA N1  C8   SING N N 1  
1BA N1  N2   SING N N 2  
1BA N1  HN1  SING N N 3  
1BA C4  C5   SING Y N 4  
1BA C4  C17  DOUB Y N 5  
1BA C4  C2   SING N N 6  
1BA C5  C6   DOUB Y N 7  
1BA C5  H5   SING N N 8  
1BA C6  C7   SING Y N 9  
1BA C6  H6   SING N N 10 
1BA C7  C8   SING N N 11 
1BA C7  C16  DOUB Y N 12 
1BA C8  H81  SING N N 13 
1BA C8  H82  SING N N 14 
1BA C10 C15  SING Y N 15 
1BA C10 C9   SING N N 16 
1BA C10 C11  DOUB Y N 17 
1BA C13 C12  DOUB Y N 18 
1BA C13 O2   SING N N 19 
1BA C13 C14  SING Y N 20 
1BA C15 C14  DOUB Y N 21 
1BA C15 H15  SING N N 22 
1BA C17 C16  SING Y N 23 
1BA C17 H17  SING N N 24 
1BA C1  C2   SING N N 25 
1BA C1  H11A SING N N 26 
1BA C1  H12A SING N N 27 
1BA C1  H13  SING N N 28 
1BA C2  C3   SING N N 29 
1BA C2  H2   SING N N 30 
1BA C3  H31  SING N N 31 
1BA C3  H32  SING N N 32 
1BA C3  H33  SING N N 33 
1BA N2  C9   SING N N 34 
1BA N2  HN2  SING N N 35 
1BA C9  O1   DOUB N N 36 
1BA C11 C12  SING Y N 37 
1BA C11 H11  SING N N 38 
1BA C12 H12  SING N N 39 
1BA O2  HO2  SING N N 40 
1BA C14 H14  SING N N 41 
1BA C16 H16  SING N N 42 
# 
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 
1BA SMILES           ACDLabs              10.04 "O=C(c1ccc(O)cc1)NNCc2ccc(cc2)C(C)C"                                                                                    
1BA SMILES_CANONICAL CACTVS               3.341 "CC(C)c1ccc(CNNC(=O)c2ccc(O)cc2)cc1"                                                                                    
1BA SMILES           CACTVS               3.341 "CC(C)c1ccc(CNNC(=O)c2ccc(O)cc2)cc1"                                                                                    
1BA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)c1ccc(cc1)CNNC(=O)c2ccc(cc2)O"                                                                                    
1BA SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)c1ccc(cc1)CNNC(=O)c2ccc(cc2)O"                                                                                    
1BA InChI            InChI                1.03  "InChI=1S/C17H20N2O2/c1-12(2)14-5-3-13(4-6-14)11-18-19-17(21)15-7-9-16(20)10-8-15/h3-10,12,18,20H,11H2,1-2H3,(H,19,21)" 
1BA InChIKey         InChI                1.03  MFDXHRPPSJRQFX-UHFFFAOYSA-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 
1BA "SYSTEMATIC NAME" ACDLabs              10.04 "4-hydroxy-N'-[4-(1-methylethyl)benzyl]benzohydrazide"     
1BA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-hydroxy-N'-[(4-propan-2-ylphenyl)methyl]benzohydrazide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1BA "Create component"  2006-04-21 RCSB 
1BA "Modify descriptor" 2011-06-04 RCSB 
# 
