data_5LI
# 
_chem_comp.id                                    5LI 
_chem_comp.name                                  "2,3-dichloro-N-{2-[formyl(hydroxy)amino]ethyl}benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H10 Cl2 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-07-14 
_chem_comp.pdbx_modified_date                    2011-07-22 
_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                        277.104 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5LI 
_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        3SW8 
_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 
5LI C1   C1   C  0 1 Y N N 25.139 -6.863 8.688  -2.517 2.576  -0.187 C1   5LI 1  
5LI C2   C2   C  0 1 Y N N 25.520 -6.572 7.401  -1.291 1.948  -0.116 C2   5LI 2  
5LI C3   C3   C  0 1 Y N N 25.286 -5.925 9.685  -3.683 1.831  -0.160 C3   5LI 3  
5LI C4   C4   C  0 1 Y N N 26.049 -5.338 7.096  -1.227 0.557  -0.016 C4   5LI 4  
5LI C5   C5   C  0 1 Y N N 25.819 -4.697 9.371  -3.629 0.452  -0.067 C5   5LI 5  
5LI C6   C6   C  0 1 Y N N 26.205 -4.388 8.083  -2.406 -0.190 0.011  C6   5LI 6  
5LI C7   C7   C  0 1 N N N 29.519 -2.186 4.880  5.419  -0.357 -0.938 C7   5LI 7  
5LI C8   C8   C  0 1 N N N 26.435 -5.090 5.692  0.084  -0.122 0.061  C8   5LI 8  
5LI C9   C9   C  0 1 N N N 28.130 -5.432 3.991  2.519  -0.070 0.110  C9   5LI 9  
5LI C10  C10  C  0 1 N N N 28.303 -3.979 3.593  3.638  0.973  0.060  C10  5LI 10 
5LI N11  N11  N  0 1 N N N 27.667 -5.568 5.351  1.220  0.603  0.034  N11  5LI 11 
5LI N12  N12  N  0 1 N N N 29.447 -3.396 4.248  4.937  0.300  0.136  N12  5LI 12 
5LI O13  O13  O  0 1 N N N 30.511 -1.720 5.418  6.495  -0.914 -0.875 O13  5LI 13 
5LI O14  O14  O  0 1 N N N 25.680 -4.533 4.906  0.137  -1.333 0.148  O14  5LI 14 
5LI O15  O15  O  0 1 N N N 30.635 -4.139 4.246  5.685  0.340  1.337  O15  5LI 15 
5LI CL16 CL16 CL 0 0 N N N 25.981 -3.560 10.649 -5.097 -0.473 -0.033 CL16 5LI 16 
5LI CL17 CL17 CL 0 0 N N N 26.871 -2.830 7.719  -2.338 -1.920 0.135  CL17 5LI 17 
5LI H1   H1   H  0 1 N N N 24.722 -7.832 8.919  -2.567 3.652  -0.260 H1   5LI 18 
5LI H2   H2   H  0 1 N N N 25.404 -7.314 6.625  -0.383 2.532  -0.138 H2   5LI 19 
5LI H3   H3   H  0 1 N N N 24.987 -6.150 10.698 -4.640 2.329  -0.212 H3   5LI 20 
5LI H7   H7   H  0 1 N N N 28.619 -1.590 4.906  4.848  -0.387 -1.854 H7   5LI 21 
5LI H9   H9   H  0 1 N N N 27.391 -5.895 3.320  2.624  -0.755 -0.732 H9   5LI 22 
5LI H9A  H9A  H  0 1 N N N 29.101 -5.940 3.898  2.585  -0.629 1.043  H9A  5LI 23 
5LI H10  H10  H  0 1 N N N 28.447 -3.922 2.504  3.572  1.532  -0.873 H10  5LI 24 
5LI H10A H10A H  0 0 N N N 27.402 -3.419 3.883  3.533  1.658  0.902  H10A 5LI 25 
5LI HN11 HN11 H  0 0 N N N 28.244 -6.009 6.038  1.178  1.569  -0.036 HN11 5LI 26 
5LI HO15 HO15 H  0 0 N N N 31.313 -3.653 4.700  6.528  -0.132 1.291  HO15 5LI 27 
# 
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 
5LI C2   C1   DOUB Y N 1  
5LI C1   C3   SING Y N 2  
5LI C1   H1   SING N N 3  
5LI C4   C2   SING Y N 4  
5LI C2   H2   SING N N 5  
5LI C5   C3   DOUB Y N 6  
5LI C3   H3   SING N N 7  
5LI C8   C4   SING N N 8  
5LI C4   C6   DOUB Y N 9  
5LI C6   C5   SING Y N 10 
5LI C5   CL16 SING N N 11 
5LI CL17 C6   SING N N 12 
5LI N12  C7   SING N N 13 
5LI C7   O13  DOUB N N 14 
5LI C7   H7   SING N N 15 
5LI O14  C8   DOUB N N 16 
5LI N11  C8   SING N N 17 
5LI C10  C9   SING N N 18 
5LI C9   N11  SING N N 19 
5LI C9   H9   SING N N 20 
5LI C9   H9A  SING N N 21 
5LI C10  N12  SING N N 22 
5LI C10  H10  SING N N 23 
5LI C10  H10A SING N N 24 
5LI N11  HN11 SING N N 25 
5LI O15  N12  SING N N 26 
5LI O15  HO15 SING N N 27 
# 
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 
5LI SMILES           ACDLabs              12.01 "Clc1c(C(=O)NCCN(O)C=O)cccc1Cl"                                                                  
5LI InChI            InChI                1.03  "InChI=1S/C10H10Cl2N2O3/c11-8-3-1-2-7(9(8)12)10(16)13-4-5-14(17)6-15/h1-3,6,17H,4-5H2,(H,13,16)" 
5LI InChIKey         InChI                1.03  QOBOQKAHMKWYEE-UHFFFAOYSA-N                                                                      
5LI SMILES_CANONICAL CACTVS               3.370 "ON(CCNC(=O)c1cccc(Cl)c1Cl)C=O"                                                                  
5LI SMILES           CACTVS               3.370 "ON(CCNC(=O)c1cccc(Cl)c1Cl)C=O"                                                                  
5LI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(c(c(c1)Cl)Cl)C(=O)NCCN(C=O)O"                                                              
5LI SMILES           "OpenEye OEToolkits" 1.7.2 "c1cc(c(c(c1)Cl)Cl)C(=O)NCCN(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 
5LI "SYSTEMATIC NAME" ACDLabs              12.01 "2,3-dichloro-N-{2-[formyl(hydroxy)amino]ethyl}benzamide"           
5LI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2,3-bis(chloranyl)-N-[2-[methanoyl(oxidanyl)amino]ethyl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5LI "Create component" 2011-07-14 RCSB 
# 
