data_LAZ
# 
_chem_comp.id                                    LAZ 
_chem_comp.name                                  N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 Cl N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         4-CHLORO-N-(2-HYDROXYETHYL)BENZAMIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-07-08 
_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                        199.634 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LAZ 
_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        1OJC 
_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 
LAZ O7   O7   O  0 1 N N N 52.168 151.305 25.723 -2.132 0.118  1.610  O7   LAZ 1  
LAZ C7   C7   C  0 1 N N N 52.633 152.390 25.386 -0.962 -0.025 1.313  C7   LAZ 2  
LAZ N8   N8   N  0 1 N N N 53.350 152.505 24.129 -0.036 -0.191 2.278  N8   LAZ 3  
LAZ C9   C9   C  0 1 N N N 53.947 151.341 23.496 -0.441 -0.199 3.686  C9   LAZ 4  
LAZ C10  C10  C  0 1 N N N 54.451 151.723 22.112 0.791  -0.404 4.570  C10  LAZ 5  
LAZ O10  O10  O  0 1 N N N 55.185 152.930 22.249 1.719  0.659  4.346  O10  LAZ 6  
LAZ C6   C6   C  0 1 Y N N 52.498 153.598 26.276 -0.554 -0.017 -0.107 C6   LAZ 7  
LAZ C5   C5   C  0 1 Y N N 52.092 153.454 27.597 -1.510 0.155  -1.110 C5   LAZ 8  
LAZ C4   C4   C  0 1 Y N N 51.983 154.567 28.429 -1.124 0.162  -2.433 C4   LAZ 9  
LAZ C3   C3   C  0 1 Y N N 52.274 155.837 27.949 0.209  -0.001 -2.769 C3   LAZ 10 
LAZ CL3  CL3  CL 0 0 N N N 52.130 157.251 29.032 0.688  0.008  -4.438 CL3  LAZ 11 
LAZ C2   C2   C  0 1 Y N N 52.678 155.986 26.623 1.162  -0.172 -1.779 C2   LAZ 12 
LAZ C1   C1   C  0 1 Y N N 52.790 154.872 25.793 0.789  -0.176 -0.451 C1   LAZ 13 
LAZ H8   H8   H  0 1 N N N 53.434 153.396 23.694 0.896  -0.306 2.041  H8   LAZ 14 
LAZ H9C1 1H9C H  0 0 N N N 54.788 150.982 24.107 -1.148 -1.011 3.857  H9C1 LAZ 15 
LAZ H9C2 2H9C H  0 0 N N N 53.194 150.544 23.406 -0.912 0.751  3.935  H9C2 LAZ 16 
LAZ H101 1H10 H  0 0 N N N 55.102 150.930 21.716 1.262  -1.355 4.322  H101 LAZ 17 
LAZ H102 2H10 H  0 0 N N N 53.611 151.855 21.414 0.490  -0.409 5.617  H102 LAZ 18 
LAZ H10  H10  H  0 1 N N N 54.557 153.691 22.335 2.479  0.492  4.920  H10  LAZ 19 
LAZ H5   H5   H  0 1 N N N 51.863 152.489 27.976 -2.551 0.282  -0.849 H5   LAZ 20 
LAZ H4   H4   H  0 1 N N N 51.675 154.443 29.437 -1.863 0.295  -3.210 H4   LAZ 21 
LAZ H2   H2   H  0 1 N N N 52.901 156.952 26.244 2.201  -0.300 -2.047 H2   LAZ 22 
LAZ H1   H1   H  0 1 N N N 53.100 154.995 24.785 1.533  -0.309 0.319  H1   LAZ 23 
# 
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 
LAZ O7  C7   DOUB N N 1  
LAZ C7  N8   SING N N 2  
LAZ C7  C6   SING N N 3  
LAZ N8  C9   SING N N 4  
LAZ N8  H8   SING N N 5  
LAZ C9  C10  SING N N 6  
LAZ C9  H9C1 SING N N 7  
LAZ C9  H9C2 SING N N 8  
LAZ C10 O10  SING N N 9  
LAZ C10 H101 SING N N 10 
LAZ C10 H102 SING N N 11 
LAZ O10 H10  SING N N 12 
LAZ C6  C5   DOUB Y N 13 
LAZ C6  C1   SING Y N 14 
LAZ C5  C4   SING Y N 15 
LAZ C5  H5   SING N N 16 
LAZ C4  C3   DOUB Y N 17 
LAZ C4  H4   SING N N 18 
LAZ C3  CL3  SING N N 19 
LAZ C3  C2   SING Y N 20 
LAZ C2  C1   DOUB Y N 21 
LAZ C2  H2   SING N N 22 
LAZ C1  H1   SING N N 23 
# 
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 
LAZ SMILES           ACDLabs              10.04 O=C(c1ccc(Cl)cc1)NCCO                                                               
LAZ InChI            InChI                1.02b InChI=1/C9H10ClNO2/c10-8-3-1-7(2-4-8)9(13)11-5-6-12/h1-4,12H,5-6H2,(H,11,13)/f/h11H 
LAZ InChIKey         InChI                1.02b GBARCMIFTACERW-WXRBYKJCCW                                                           
LAZ SMILES_CANONICAL CACTVS               3.341 OCCNC(=O)c1ccc(Cl)cc1                                                               
LAZ SMILES           CACTVS               3.341 OCCNC(=O)c1ccc(Cl)cc1                                                               
LAZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)NCCO)Cl                                                               
LAZ SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)NCCO)Cl                                                               
# 
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 
LAZ "SYSTEMATIC NAME" ACDLabs              10.04 4-chloro-N-(2-hydroxyethyl)benzamide 
LAZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-chloro-N-(2-hydroxyethyl)benzamide 
# 
