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                   2021-03-13
_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  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"  
BN2  InChI             InChI                 1.03   "InChI=1S/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)"  
BN2  InChIKey          InChI                 1.03   XQTOWNDCHQJXOQ-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
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"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
BN2  "Create component"   2004-12-14  RCSB  
BN2  "Modify descriptor"  2011-06-04  RCSB  
BN2  "Modify synonyms"    2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     BN2
_pdbx_chem_comp_synonyms.name        "7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-PHENOXY}-HEPTANOIC ACID"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
