data_BN2
# 
_chem_comp.id                                    BN2 
_chem_comp.name                                  "7-[2,6-DICHLORO-4-({[(2-CHLOROBENZOYL)AMINO]CARBONYL}AMINO)PHENOXY]HEPTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H21 Cl3 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-PHENOXY}-HEPTANOIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-12-14 
_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                        487.761 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BN2 
_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        1WUT 
_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 
BN2 C4   C4   C  0 1 Y N N 23.509 6.181  53.797 -0.479 1.040  -8.729  C4   BN2 1  
BN2 C5   C5   C  0 1 Y N N 23.864 4.795  53.757 -0.521 0.827  -7.367  C5   BN2 2  
BN2 C6   C6   C  0 1 Y N N 23.776 4.066  52.520 0.626  0.406  -6.693  C6   BN2 3  
BN2 C1   C1   C  0 1 Y N N 23.339 4.705  51.336 1.813  0.208  -7.404  C1   BN2 4  
BN2 CL1  CL1  CL 0 0 N N N 23.268 3.832  49.833 3.246  -0.314 -6.577  CL1  BN2 5  
BN2 C2   C2   C  0 1 Y N N 22.954 6.087  51.362 1.838  0.419  -8.769  C2   BN2 6  
BN2 C3   C3   C  0 1 Y N N 23.017 6.815  52.608 0.697  0.837  -9.429  C3   BN2 7  
BN2 N1   N1   N  0 1 N N N 23.471 1.865  53.418 -0.555 0.374  -4.551  N1   BN2 8  
BN2 C7   C7   C  0 1 N N N 24.179 2.658  52.531 0.588  0.177  -5.235  C7   BN2 9  
BN2 O1   O1   O  0 1 N N N 25.098 2.284  51.787 1.589  -0.188 -4.651  O1   BN2 10 
BN2 N2   N2   N  0 1 N N N 24.644 -0.102 52.919 -1.734 0.363  -2.536  N2   BN2 11 
BN2 C9   C9   C  0 1 Y N N 25.034 -1.471 52.980 -1.805 0.031  -1.177  C9   BN2 12 
BN2 C10  C10  C  0 1 Y N N 24.265 -2.520 53.586 -1.153 -1.099 -0.704  C10  BN2 13 
BN2 C11  C11  C  0 1 Y N N 24.776 -3.840 53.567 -1.223 -1.427 0.636   C11  BN2 14 
BN2 CL2  CL2  CL 0 0 N N N 23.810 -4.997 54.374 -0.408 -2.841 1.228   CL2  BN2 15 
BN2 C12  C12  C  0 1 Y N N 26.019 -4.143 52.964 -1.945 -0.626 1.510   C12  BN2 16 
BN2 O3   O3   O  0 1 N N N 26.511 -5.432 52.918 -2.014 -0.949 2.829   O3   BN2 17 
BN2 C15  C15  C  0 1 N N N 26.993 -5.883 54.273 -0.914 -0.300 3.471   C15  BN2 18 
BN2 C16  C16  C  0 1 N N N 28.449 -6.310 54.120 -0.933 -0.624 4.966   C16  BN2 19 
BN2 C17  C17  C  0 1 N N N 29.020 -7.073 55.319 0.243  0.069  5.654   C17  BN2 20 
BN2 C18  C18  C  0 1 N N N 29.017 -6.204 56.629 0.224  -0.254 7.149   C18  BN2 21 
BN2 C19  C19  C  0 1 N N N 27.794 -6.578 57.513 1.401  0.440  7.836   C19  BN2 22 
BN2 C20  C20  C  0 1 N N N 27.901 -5.777 58.786 1.382  0.116  9.332   C20  BN2 23 
BN2 C21  C21  C  0 1 N N N 26.761 -6.187 59.718 2.542  0.800  10.009  C21  BN2 24 
BN2 O5   O5   O  0 1 N N N 26.689 -6.823 60.731 2.727  0.657  11.330  O5   BN2 25 
BN2 O4   O4   O  0 1 N N N 25.703 -5.753 59.372 3.305  1.477  9.362   O4   BN2 26 
BN2 C13  C13  C  0 1 Y N N 26.747 -3.101 52.361 -2.601 0.500  1.036   C13  BN2 27 
BN2 CL3  CL3  CL 0 0 N N N 28.238 -3.365 51.644 -3.504 1.502  2.129   CL3  BN2 28 
BN2 C14  C14  C  0 1 Y N N 26.303 -1.782 52.375 -2.527 0.832  -0.303  C14  BN2 29 
BN2 C8   C8   C  0 1 N N N 23.635 0.503  53.662 -0.590 0.165  -3.220  C8   BN2 30 
BN2 O2   O2   O  0 1 N N N 22.905 -0.071 54.539 0.410  -0.200 -2.636  O2   BN2 31 
BN2 H4   H4   H  0 1 N N N 23.613 6.754  54.734 -1.367 1.365  -9.251  H4   BN2 32 
BN2 H5   H5   H  0 1 N N N 24.204 4.290  54.677 -1.441 0.986  -6.823  H5   BN2 33 
BN2 H2   H2   H  0 1 N N N 22.614 6.583  50.437 2.753  0.262  -9.322  H2   BN2 34 
BN2 H3   H3   H  0 1 N N N 22.686 7.866  52.652 0.724  1.005  -10.496 H3   BN2 35 
BN2 HN1  HN1  H  0 1 N N N 22.744 2.339  53.954 -1.354 0.667  -5.017  HN1  BN2 36 
BN2 HN2  HN2  H  0 1 N N N 25.141 0.511  52.273 -2.510 0.735  -2.985  HN2  BN2 37 
BN2 H10  H10  H  0 1 N N N 23.291 -2.314 54.061 -0.591 -1.723 -1.384  H10  BN2 38 
BN2 H151 1H15 H  0 0 N N N 26.351 -6.677 54.721 -0.997 0.777  3.332   H151 BN2 39 
BN2 H152 2H15 H  0 0 N N N 26.846 -5.113 55.066 0.020  -0.653 3.035   H152 BN2 40 
BN2 H161 1H16 H  0 0 N N N 29.088 -5.428 53.882 -0.851 -1.702 5.106   H161 BN2 41 
BN2 H162 2H16 H  0 0 N N N 28.583 -6.902 53.185 -1.868 -0.272 5.403   H162 BN2 42 
BN2 H171 1H17 H  0 0 N N N 30.039 -7.468 55.098 0.161  1.147  5.514   H171 BN2 43 
BN2 H172 2H17 H  0 0 N N N 28.486 -8.039 55.474 1.178  -0.282 5.218   H172 BN2 44 
BN2 H181 1H18 H  0 0 N N N 29.053 -5.112 56.406 0.306  -1.332 7.288   H181 BN2 45 
BN2 H182 2H18 H  0 0 N N N 29.978 -6.288 57.188 -0.710 0.097  7.585   H182 BN2 46 
BN2 H191 1H19 H  0 0 N N N 27.705 -7.675 57.694 1.319  1.518  7.697   H191 BN2 47 
BN2 H192 2H19 H  0 0 N N N 26.819 -6.439 56.990 2.336  0.088  7.400   H192 BN2 48 
BN2 H201 1H20 H  0 0 N N N 27.925 -4.678 58.598 1.465  -0.961 9.471   H201 BN2 49 
BN2 H202 2H20 H  0 0 N N N 28.902 -5.872 59.268 0.447  0.468  9.768   H202 BN2 50 
BN2 HO5  HO5  H  0 1 N N N 25.981 -7.078 61.310 3.471  1.096  11.765  HO5  BN2 51 
BN2 H14  H14  H  0 1 N N N 26.939 -1.005 51.919 -3.033 1.712  -0.670  H14  BN2 52 
# 
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 
BN2 C4  C5   SING Y N 1  
BN2 C4  C3   DOUB Y N 2  
BN2 C4  H4   SING N N 3  
BN2 C5  C6   DOUB Y N 4  
BN2 C5  H5   SING N N 5  
BN2 C6  C1   SING Y N 6  
BN2 C6  C7   SING N N 7  
BN2 C1  CL1  SING N N 8  
BN2 C1  C2   DOUB Y N 9  
BN2 C2  C3   SING Y N 10 
BN2 C2  H2   SING N N 11 
BN2 C3  H3   SING N N 12 
BN2 N1  C7   SING N N 13 
BN2 N1  C8   SING N N 14 
BN2 N1  HN1  SING N N 15 
BN2 C7  O1   DOUB N N 16 
BN2 N2  C9   SING N N 17 
BN2 N2  C8   SING N N 18 
BN2 N2  HN2  SING N N 19 
BN2 C9  C10  SING Y N 20 
BN2 C9  C14  DOUB Y N 21 
BN2 C10 C11  DOUB Y N 22 
BN2 C10 H10  SING N N 23 
BN2 C11 CL2  SING N N 24 
BN2 C11 C12  SING Y N 25 
BN2 C12 O3   SING N N 26 
BN2 C12 C13  DOUB Y N 27 
BN2 O3  C15  SING N N 28 
BN2 C15 C16  SING N N 29 
BN2 C15 H151 SING N N 30 
BN2 C15 H152 SING N N 31 
BN2 C16 C17  SING N N 32 
BN2 C16 H161 SING N N 33 
BN2 C16 H162 SING N N 34 
BN2 C17 C18  SING N N 35 
BN2 C17 H171 SING N N 36 
BN2 C17 H172 SING N N 37 
BN2 C18 C19  SING N N 38 
BN2 C18 H181 SING N N 39 
BN2 C18 H182 SING N N 40 
BN2 C19 C20  SING N N 41 
BN2 C19 H191 SING N N 42 
BN2 C19 H192 SING N N 43 
BN2 C20 C21  SING N N 44 
BN2 C20 H201 SING N N 45 
BN2 C20 H202 SING N N 46 
BN2 C21 O5   SING N N 47 
BN2 C21 O4   DOUB N N 48 
BN2 O5  HO5  SING N N 49 
BN2 C13 CL3  SING N N 50 
BN2 C13 C14  SING Y N 51 
BN2 C14 H14  SING N N 52 
BN2 C8  O2   DOUB N N 53 
# 
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 
BN2 SMILES           ACDLabs              10.04 Clc1cc(cc(Cl)c1OCCCCCCC(=O)O)NC(=O)NC(=O)c2ccccc2Cl                                                                                                                               
BN2 InChI            InChI                1.02b InChI=1/C21H21Cl3N2O5/c22-15-8-5-4-7-14(15)20(29)26-21(30)25-13-11-16(23)19(17(24)12-13)31-10-6-2-1-3-9-18(27)28/h4-5,7-8,11-12H,1-3,6,9-10H2,(H,27,28)(H2,25,26,29,30)/f/h25-27H 
BN2 InChIKey         InChI                1.02b XQTOWNDCHQJXOQ-PLJOYGPPCV                                                                                                                                                         
BN2 SMILES_CANONICAL CACTVS               3.341 OC(=O)CCCCCCOc1c(Cl)cc(NC(=O)NC(=O)c2ccccc2Cl)cc1Cl                                                                                                                               
BN2 SMILES           CACTVS               3.341 OC(=O)CCCCCCOc1c(Cl)cc(NC(=O)NC(=O)c2ccccc2Cl)cc1Cl                                                                                                                               
BN2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)C(=O)NC(=O)Nc2cc(c(c(c2)Cl)OCCCCCCC(=O)O)Cl)Cl                                                                                                                         
BN2 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)C(=O)NC(=O)Nc2cc(c(c(c2)Cl)OCCCCCCC(=O)O)Cl)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 
BN2 "SYSTEMATIC NAME" ACDLabs              10.04 "7-[2,6-dichloro-4-({[(2-chlorophenyl)carbonyl]carbamoyl}amino)phenoxy]heptanoic acid" 
BN2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "7-[2,6-dichloro-4-[(2-chlorophenyl)carbonylcarbamoylamino]phenoxy]heptanoic acid"     
# 
