data_QI1
# 
_chem_comp.id                                    QI1 
_chem_comp.name                                  "4-[bis(4-chlorobenzyl)amino]-N-hydroxybutanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H20 Cl2 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-02-03 
_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                        367.270 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QI1 
_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        3QIY 
_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 
QI1 O1  O1  O  0 1 N N N 1.297  -1.803 1.604  6.410  3.514  -1.200 O1  QI1 1  
QI1 N1  N1  N  0 1 N N N 1.527  -0.927 2.499  5.793  2.585  -0.328 N1  QI1 2  
QI1 C1  C1  C  0 1 N N N 1.428  -1.173 3.767  4.459  2.400  -0.373 C1  QI1 3  
QI1 O2  O2  O  0 1 N N N 1.160  -2.300 4.164  3.786  3.030  -1.162 O2  QI1 4  
QI1 C2  C2  C  0 1 N N N 1.608  -0.108 4.738  3.803  1.411  0.555  C2  QI1 5  
QI1 C3  C3  C  0 1 N N N 3.085  0.347  4.887  2.294  1.395  0.300  C3  QI1 6  
QI1 C4  C4  C  0 1 N N N 3.236  1.558  5.855  1.628  0.391  1.242  C4  QI1 7  
QI1 N2  N2  N  0 1 N N N 4.650  1.867  6.273  0.180  0.375  0.997  N2  QI1 8  
QI1 C5  C5  C  0 1 N N N 5.484  2.361  5.120  -0.463 -0.737 1.709  C5  QI1 9  
QI1 C6  C6  C  0 1 Y N N 6.945  2.355  5.385  -0.175 -2.029 0.988  C6  QI1 10 
QI1 C7  C7  C  0 1 Y N N 7.620  1.146  5.680  -0.967 -2.418 -0.075 C7  QI1 11 
QI1 C8  C8  C  0 1 Y N N 9.009  1.138  5.909  -0.703 -3.602 -0.737 C8  QI1 12 
QI1 C9  C9  C  0 1 N N N 4.714  2.791  7.467  -0.431 1.659  1.367  C9  QI1 13 
QI1 C10 C10 C  0 1 Y N N 7.689  3.555  5.327  0.886  -2.821 1.387  C10 QI1 14 
QI1 C11 C11 C  0 1 Y N N 9.075  3.551  5.562  1.151  -4.005 0.725  C11 QI1 15 
QI1 C12 C12 C  0 1 Y N N 9.739  2.342  5.845  0.355  -4.398 -0.335 C12 QI1 16 
QI1 CL1 CL1 CL 0 0 N N N 11.411 2.340  6.097  0.687  -5.886 -1.166 CL1 QI1 17 
QI1 C13 C13 C  0 1 Y N N 4.179  2.215  8.736  -1.801 1.760  0.749  C13 QI1 18 
QI1 C14 C14 C  0 1 Y N N 3.087  2.818  9.408  -2.918 1.413  1.485  C14 QI1 19 
QI1 C15 C15 C  0 1 Y N N 2.576  2.267  10.599 -4.176 1.505  0.919  C15 QI1 20 
QI1 C16 C16 C  0 1 Y N N 4.758  1.055  9.304  -1.942 2.206  -0.552 C16 QI1 21 
QI1 C17 C17 C  0 1 Y N N 4.255  0.505  10.498 -3.199 2.299  -1.119 C17 QI1 22 
QI1 C18 C18 C  0 1 Y N N 3.158  1.107  11.145 -4.317 1.946  -0.385 C18 QI1 23 
QI1 CL2 CL2 CL 0 0 N N N 2.543  0.443  12.576 -5.896 2.063  -1.096 CL2 QI1 24 
QI1 H1  H1  H  0 1 N N N 1.013  0.758  4.412  4.212  0.417  0.375  H1  QI1 25 
QI1 H2  H2  H  0 1 N N N 1.261  -0.473 5.716  3.993  1.701  1.588  H2  QI1 26 
QI1 H3  H3  H  0 1 N N N 3.672  -0.494 5.285  1.885  2.389  0.479  H3  QI1 27 
QI1 H4  H4  H  0 1 N N N 3.462  0.642  3.896  2.104  1.105  -0.734 H4  QI1 28 
QI1 H5  H5  H  0 1 N N N 2.838  2.446  5.343  2.038  -0.603 1.063  H5  QI1 29 
QI1 H6  H6  H  0 1 N N N 2.661  1.332  6.765  1.819  0.681  2.276  H6  QI1 30 
QI1 H7  H7  H  0 1 N N N 5.293  1.706  4.257  -0.071 -0.793 2.725  H7  QI1 31 
QI1 H8  H8  H  0 1 N N N 5.183  3.396  4.902  -1.540 -0.573 1.744  H8  QI1 32 
QI1 H9  H9  H  0 1 N N N 7.064  0.221  5.730  -1.793 -1.797 -0.389 H9  QI1 33 
QI1 H10 H10 H  0 1 N N N 9.515  0.210  6.133  -1.323 -3.907 -1.568 H10 QI1 34 
QI1 H11 H11 H  0 1 N N N 5.770  3.048  7.635  -0.515 1.722  2.451  H11 QI1 35 
QI1 H12 H12 H  0 1 N N N 4.121  3.686  7.230  0.193  2.476  1.003  H12 QI1 36 
QI1 H13 H13 H  0 1 N N N 7.188  4.484  5.100  1.507  -2.514 2.216  H13 QI1 37 
QI1 H14 H14 H  0 1 N N N 9.631  4.476  5.525  1.980  -4.624 1.037  H14 QI1 38 
QI1 H15 H15 H  0 1 N N N 2.640  3.713  9.001  -2.809 1.068  2.503  H15 QI1 39 
QI1 H16 H16 H  0 1 N N N 1.737  2.734  11.094 -5.049 1.233  1.494  H16 QI1 40 
QI1 H17 H17 H  0 1 N N N 5.598  0.585  8.814  -1.069 2.482  -1.125 H17 QI1 41 
QI1 H18 H18 H  0 1 N N N 4.710  -0.379 10.919 -3.308 2.648  -2.136 H18 QI1 42 
QI1 H19 H19 H  0 1 N N N 1.077  -2.629 2.018  7.369  3.577  -1.094 H19 QI1 43 
QI1 H20 H20 H  0 1 N N N 1.796  -0.008 2.210  6.331  2.081  0.303  H20 QI1 44 
# 
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 
QI1 O1  N1  SING N N 1  
QI1 C1  N1  SING N N 2  
QI1 C1  C2  SING N N 3  
QI1 O2  C1  DOUB N N 4  
QI1 C2  H1  SING N N 5  
QI1 C2  H2  SING N N 6  
QI1 C3  C2  SING N N 7  
QI1 C3  H3  SING N N 8  
QI1 C3  H4  SING N N 9  
QI1 C4  C3  SING N N 10 
QI1 C4  N2  SING N N 11 
QI1 C4  H5  SING N N 12 
QI1 C4  H6  SING N N 13 
QI1 C5  N2  SING N N 14 
QI1 C5  H7  SING N N 15 
QI1 C5  H8  SING N N 16 
QI1 C6  C5  SING N N 17 
QI1 C6  C10 SING Y N 18 
QI1 C7  C6  DOUB Y N 19 
QI1 C7  H9  SING N N 20 
QI1 C8  C7  SING Y N 21 
QI1 C8  C12 DOUB Y N 22 
QI1 C8  H10 SING N N 23 
QI1 C9  N2  SING N N 24 
QI1 C9  C13 SING N N 25 
QI1 C9  H11 SING N N 26 
QI1 C9  H12 SING N N 27 
QI1 C10 H13 SING N N 28 
QI1 C11 C10 DOUB Y N 29 
QI1 C11 H14 SING N N 30 
QI1 C12 C11 SING Y N 31 
QI1 CL1 C12 SING N N 32 
QI1 C13 C14 SING Y N 33 
QI1 C14 C15 DOUB Y N 34 
QI1 C14 H15 SING N N 35 
QI1 C15 H16 SING N N 36 
QI1 C16 C13 DOUB Y N 37 
QI1 C16 C17 SING Y N 38 
QI1 C16 H17 SING N N 39 
QI1 C17 C18 DOUB Y N 40 
QI1 C17 H18 SING N N 41 
QI1 C18 C15 SING Y N 42 
QI1 C18 CL2 SING N N 43 
QI1 O1  H19 SING N N 44 
QI1 N1  H20 SING N N 45 
# 
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 
QI1 SMILES           ACDLabs              12.01 "Clc1ccc(cc1)CN(Cc2ccc(Cl)cc2)CCCC(=O)NO"                                                                                      
QI1 SMILES_CANONICAL CACTVS               3.370 "ONC(=O)CCCN(Cc1ccc(Cl)cc1)Cc2ccc(Cl)cc2"                                                                                      
QI1 SMILES           CACTVS               3.370 "ONC(=O)CCCN(Cc1ccc(Cl)cc1)Cc2ccc(Cl)cc2"                                                                                      
QI1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1CN(CCCC(=O)NO)Cc2ccc(cc2)Cl)Cl"                                                                                      
QI1 SMILES           "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1CN(CCCC(=O)NO)Cc2ccc(cc2)Cl)Cl"                                                                                      
QI1 InChI            InChI                1.03  "InChI=1S/C18H20Cl2N2O2/c19-16-7-3-14(4-8-16)12-22(11-1-2-18(23)21-24)13-15-5-9-17(20)10-6-15/h3-10,24H,1-2,11-13H2,(H,21,23)" 
QI1 InChIKey         InChI                1.03  DFRQCUSEVBJDPJ-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 
QI1 "SYSTEMATIC NAME" ACDLabs              12.01 "4-[bis(4-chlorobenzyl)amino]-N-hydroxybutanamide"          
QI1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-[bis[(4-chlorophenyl)methyl]amino]-N-hydroxy-butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QI1 "Create component"     2011-02-03 RCSB 
QI1 "Modify aromatic_flag" 2011-06-04 RCSB 
QI1 "Modify descriptor"    2011-06-04 RCSB 
# 
