data_L1R
# 
_chem_comp.id                                    L1R 
_chem_comp.name                                  4-(2-AMINOETHOXY)-3,5-DICHLORO-N-[3-(1-METHYLETHOXY)PHENYL]BENZAMIDE 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C18 H20 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                     2007-12-05 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        383.269 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     L1R 
_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        2VIP 
_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 
L1R C1   C1   C  0 1 N N N 21.777 10.761 29.793 21.777 10.761 29.793 C1   L1R 1  
L1R C2   C2   C  0 1 N N N 21.624 12.183 29.278 21.624 12.183 29.278 C2   L1R 2  
L1R C3   C3   C  0 1 N N N 20.238 12.698 29.622 20.238 12.698 29.622 C3   L1R 3  
L1R O4   O4   O  0 1 N N N 22.518 13.081 29.986 22.518 13.081 29.986 O4   L1R 4  
L1R C5   C5   C  0 1 Y N N 23.787 12.666 30.304 23.787 12.666 30.304 C5   L1R 5  
L1R C6   C6   C  0 1 Y N N 24.205 13.396 31.411 24.205 13.396 31.411 C6   L1R 6  
L1R C7   C7   C  0 1 Y N N 25.448 13.174 31.967 25.448 13.174 31.967 C7   L1R 7  
L1R C8   C8   C  0 1 Y N N 26.303 12.246 31.406 26.303 12.246 31.406 C8   L1R 8  
L1R C9   C9   C  0 1 Y N N 25.914 11.515 30.291 25.914 11.515 30.291 C9   L1R 9  
L1R N10  N10  N  0 1 N N N 26.803 10.567 29.731 26.803 10.567 29.731 N10  L1R 10 
L1R C11  C11  C  0 1 N N N 27.021 10.367 28.421 27.021 10.367 28.421 C11  L1R 11 
L1R O12  O12  O  0 1 N N N 26.512 11.039 27.552 26.512 11.039 27.552 O12  L1R 12 
L1R C13  C13  C  0 1 Y N N 27.975 9.276  28.052 27.975 9.276  28.052 C13  L1R 13 
L1R C14  C14  C  0 1 Y N N 28.790 9.523  26.954 28.790 9.523  26.954 C14  L1R 14 
L1R C15  C15  C  0 1 Y N N 29.707 8.574  26.543 29.707 8.574  26.543 C15  L1R 15 
L1R CL1  CL1  CL 0 0 N N N 30.719 8.896  25.168 30.719 8.896  25.168 CL1  L1R 16 
L1R C17  C17  C  0 1 Y N N 29.805 7.356  27.241 29.805 7.356  27.241 C17  L1R 17 
L1R O18  O18  O  0 1 N N N 30.698 6.376  26.912 30.698 6.376  26.912 O18  L1R 18 
L1R C19  C19  C  0 1 N N N 31.814 6.192  27.805 31.814 6.192  27.805 C19  L1R 19 
L1R C20  C20  C  0 1 N N N 32.392 4.807  27.590 32.392 4.807  27.590 C20  L1R 20 
L1R N21  N21  N  0 1 N N N 33.124 4.698  26.299 33.124 4.698  26.299 N21  L1R 21 
L1R C22  C22  C  0 1 Y N N 28.996 7.117  28.347 28.996 7.117  28.347 C22  L1R 22 
L1R CL2  CL2  CL 0 0 N N N 29.141 5.627  29.220 29.141 5.627  29.220 CL2  L1R 23 
L1R C24  C24  C  0 1 Y N N 28.081 8.079  28.757 28.081 8.079  28.757 C24  L1R 24 
L1R C25  C25  C  0 1 Y N N 24.657 11.738 29.738 24.657 11.738 29.738 C25  L1R 25 
L1R H1C1 1H1C H  0 0 N N N 21.814 10.064 28.942 21.814 10.064 28.942 H1C1 L1R 26 
L1R H1C2 2H1C H  0 0 N N N 22.708 10.680 30.374 22.708 10.680 30.374 H1C2 L1R 27 
L1R H1C3 3H1C H  0 0 N N N 20.920 10.510 30.435 20.920 10.510 30.435 H1C3 L1R 28 
L1R H2   H2   H  0 1 N N N 21.826 12.160 28.197 21.826 12.160 28.197 H2   L1R 29 
L1R H3C1 1H3C H  0 0 N N N 20.153 12.823 30.712 20.153 12.823 30.712 H3C1 L1R 30 
L1R H3C2 2H3C H  0 0 N N N 20.074 13.667 29.128 20.074 13.667 29.128 H3C2 L1R 31 
L1R H3C3 3H3C H  0 0 N N N 19.483 11.977 29.275 19.483 11.977 29.275 H3C3 L1R 32 
L1R H6   H6   H  0 1 N N N 23.552 14.142 31.839 23.552 14.142 31.839 H6   L1R 33 
L1R H7   H7   H  0 1 N N N 25.753 13.727 32.843 25.753 13.727 32.843 H7   L1R 34 
L1R H25  H25  H  0 1 N N N 24.353 11.186 28.861 24.353 11.186 28.861 H25  L1R 35 
L1R H8   H8   H  0 1 N N N 27.280 12.088 31.837 27.281 12.088 31.837 H8   L1R 36 
L1R H10  H10  H  0 1 N N N 27.316 9.993  30.369 27.316 9.993  30.369 H10  L1R 37 
L1R H14  H14  H  0 1 N N N 28.707 10.458 26.421 28.707 10.458 26.421 H14  L1R 38 
L1R H24  H24  H  0 1 N N N 27.455 7.900  29.618 27.455 7.900  29.618 H24  L1R 39 
L1R H191 1H19 H  0 0 N N N 32.583 6.950  27.597 32.583 6.950  27.597 H191 L1R 40 
L1R H192 2H19 H  0 0 N N N 31.478 6.298  28.847 31.478 6.298  28.847 H192 L1R 41 
L1R H201 1H20 H  0 0 N N N 33.092 4.588  28.410 33.092 4.588  28.410 H201 L1R 42 
L1R H202 2H20 H  0 0 N N N 31.558 4.091  27.568 31.558 4.091  27.568 H202 L1R 43 
L1R H211 1H21 H  0 0 N N N 32.468 4.674  25.544 32.468 4.674  25.545 H211 L1R 44 
L1R H212 2H21 H  0 0 N N N 33.727 5.488  26.190 33.728 5.488  26.190 H212 L1R 45 
# 
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 
L1R C1  C2   SING N N 1  
L1R C2  C3   SING N N 2  
L1R C2  O4   SING N N 3  
L1R O4  C5   SING N N 4  
L1R C5  C6   SING N N 5  
L1R C5  C25  DOUB N N 6  
L1R C6  C7   DOUB N N 7  
L1R C7  C8   SING N N 8  
L1R C7  H7   SING N N 9  
L1R C8  C9   DOUB N N 10 
L1R C9  N10  SING N N 11 
L1R C9  C25  SING Y N 12 
L1R N10 C11  SING Y N 13 
L1R C11 O12  DOUB Y N 14 
L1R C11 C13  SING N N 15 
L1R C13 C14  SING Y N 16 
L1R C13 C24  DOUB N N 17 
L1R C14 C15  DOUB Y N 18 
L1R C15 CL1  SING N N 19 
L1R C15 C17  SING N N 20 
L1R C17 O18  SING Y N 21 
L1R C17 C22  DOUB N N 22 
L1R O18 C19  SING N N 23 
L1R C19 C20  SING N N 24 
L1R C20 N21  SING N N 25 
L1R C22 CL2  SING Y N 26 
L1R C22 C24  SING Y N 27 
L1R C1  H1C1 SING Y N 28 
L1R C1  H1C2 SING N N 29 
L1R C1  H1C3 SING N N 30 
L1R C2  H2   SING Y N 31 
L1R C3  H3C1 SING N N 32 
L1R C3  H3C2 SING Y N 33 
L1R C3  H3C3 SING N N 34 
L1R C6  H6   SING N N 35 
L1R C25 H25  SING N N 36 
L1R C8  H8   SING N N 37 
L1R N10 H10  SING N N 38 
L1R C14 H14  SING N N 39 
L1R C24 H24  SING N N 40 
L1R C19 H191 SING N N 41 
L1R C19 H192 SING N N 42 
L1R C20 H201 SING N N 43 
L1R C20 H202 SING Y N 44 
L1R N21 H211 SING N N 45 
L1R N21 H212 SING N N 46 
# 
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 
L1R SMILES           ACDLabs              10.04 Clc1cc(cc(Cl)c1OCCN)C(=O)Nc2cccc(OC(C)C)c2                                                                                                
L1R InChI            InChI                1.02b InChI=1/C18H20Cl2N2O3/c1-11(2)25-14-5-3-4-13(10-14)22-18(23)12-8-15(19)17(16(20)9-12)24-7-6-21/h3-5,8-11H,6-7,21H2,1-2H3,(H,22,23)/f/h22H 
L1R InChIKey         InChI                1.02b AYKUIRSGEMLIFT-QWOVJGMICD                                                                                                                 
L1R SMILES_CANONICAL CACTVS               3.341 CC(C)Oc1cccc(NC(=O)c2cc(Cl)c(OCCN)c(Cl)c2)c1                                                                                              
L1R SMILES           CACTVS               3.341 CC(C)Oc1cccc(NC(=O)c2cc(Cl)c(OCCN)c(Cl)c2)c1                                                                                              
L1R SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)Oc1cccc(c1)NC(=O)c2cc(c(c(c2)Cl)OCCN)Cl                                                                                              
L1R SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)Oc1cccc(c1)NC(=O)c2cc(c(c(c2)Cl)OCCN)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 
L1R "SYSTEMATIC NAME" ACDLabs              10.04 4-(2-aminoethoxy)-3,5-dichloro-N-[3-(1-methylethoxy)phenyl]benzamide 
L1R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-(2-aminoethoxy)-3,5-dichloro-N-(3-propan-2-yloxyphenyl)benzamide   
# 
