data_N1N
#

_chem_comp.id                                   N1N
_chem_comp.name                                 "2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-phenylmethoxy-1,3-benzothiazole-6-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H15 Cl2 N3 O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-11-06
_chem_comp.pdbx_modified_date                   2020-09-18
_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                       476.333
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    N1N
_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       6TCK
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
N1N  CL1  CL1  CL  0  0  N  N  N   6.106   6.515  -3.380  -5.730  -1.758   0.004  CL1  N1N   1  
N1N  C9   C1   C   0  1  Y  N  N   7.586   6.641  -2.331  -5.288  -0.079  -0.003  C9   N1N   2  
N1N  C10  C2   C   0  1  Y  N  N   8.607   7.570  -2.613  -6.165   1.012   0.000  C10  N1N   3  
N1N  CL   CL2  CL  0  0  N  N  N   8.640   8.671  -4.033  -7.899   0.929   0.012  CL   N1N   4  
N1N  C11  C3   C   0  1  Y  N  N   9.645   7.407  -1.625  -5.420   2.144  -0.007  C11  N1N   5  
N1N  C12  C4   C   0  1  N  N  N  10.906   8.195  -1.579  -5.964   3.550  -0.006  C12  N1N   6  
N1N  N2   N1   N   0  1  Y  N  N   9.203   6.447  -0.777  -4.107   1.806  -0.015  N2   N1N   7  
N1N  C8   C5   C   0  1  Y  N  N   7.993   5.955  -1.127  -4.005   0.431  -0.007  C8   N1N   8  
N1N  C7   C6   C   0  1  N  N  N   7.238   4.886  -0.482  -2.764  -0.345  -0.005  C7   N1N   9  
N1N  O    O1   O   0  1  N  N  N   7.900   4.189   0.247  -2.807  -1.562  -0.000  O    N1N  10  
N1N  N1   N2   N   0  1  N  N  N   5.962   4.627  -0.755  -1.573   0.287  -0.008  N1   N1N  11  
N1N  C6   C7   C   0  1  Y  N  N   5.464   3.394  -0.508  -0.401  -0.447  -0.007  C6   N1N  12  
N1N  N    N3   N   0  1  Y  N  N   4.181   3.137  -0.887   0.785   0.060  -0.005  N    N1N  13  
N1N  S    S1   S   0  1  Y  N  N   6.257   2.073   0.282  -0.315  -2.203   0.001  S    N1N  14  
N1N  C4   C8   C   0  1  Y  N  N   4.873   1.128   0.083   1.445  -2.129  -0.002  C4   N1N  15  
N1N  C5   C9   C   0  1  Y  N  N   4.678  -0.178   0.492   2.401  -3.137   0.001  C5   N1N  16  
N1N  C    C10  C   0  1  Y  N  N   3.447  -0.796   0.276   3.756  -2.813  -0.002  C    N1N  17  
N1N  C13  C11  C   0  1  N  N  N   3.236  -2.233   0.655   4.773  -3.880   0.001  C13  N1N  18  
N1N  O2   O2   O   0  1  N  N  N   4.148  -2.961   1.029   4.392  -5.173   0.006  O2   N1N  19  
N1N  O1   O3   O   0  1  N  N  N   2.039  -2.782   0.473   5.954  -3.594  -0.002  O1   N1N  20  
N1N  C3   C12  C   0  1  Y  N  N   3.802   1.877  -0.586   1.832  -0.784  -0.003  C3   N1N  21  
N1N  C2   C13  C   0  1  Y  N  N   2.519   1.179  -0.808   3.216  -0.475  -0.001  C2   N1N  22  
N1N  C1   C14  C   0  1  Y  N  N   2.414  -0.131  -0.375   4.148  -1.467  -0.008  C1   N1N  23  
N1N  O3   O4   O   0  1  N  N  N   1.536   1.865  -1.463   3.615   0.825  -0.000  O3   N1N  24  
N1N  C14  C15  C   0  1  N  N  N   0.294   1.232  -1.865   5.023   1.070   0.002  C14  N1N  25  
N1N  C15  C16  C   0  1  Y  N  N   0.417   0.110  -2.907   5.273   2.556   0.003  C15  N1N  26  
N1N  C20  C17  C   0  1  Y  N  N   0.592   0.424  -4.259   5.384   3.239  -1.194  C20  N1N  27  
N1N  C19  C18  C   0  1  Y  N  N   0.692  -0.593  -5.219   5.609   4.603  -1.193  C19  N1N  28  
N1N  C18  C19  C   0  1  Y  N  N   0.614  -1.939  -4.846   5.722   5.285   0.005  C18  N1N  29  
N1N  C17  C20  C   0  1  Y  N  N   0.427  -2.265  -3.497   5.610   4.602   1.201  C17  N1N  30  
N1N  C16  C21  C   0  1  Y  N  N   0.319  -1.250  -2.539   5.386   3.238   1.201  C16  N1N  31  
N1N  H1   H1   H   0  1  N  N  N  10.750   9.103  -0.979  -6.088   3.890   1.022  H1   N1N  32  
N1N  H2   H2   H   0  1  N  N  N  11.702   7.587  -1.124  -5.267   4.208  -0.526  H2   N1N  33  
N1N  H3   H3   H   0  1  N  N  N  11.200   8.477  -2.601  -6.928   3.567  -0.514  H3   N1N  34  
N1N  H4   H4   H   0  1  N  N  N   9.717   6.136   0.022  -3.362   2.428  -0.021  H4   N1N  35  
N1N  H5   H5   H   0  1  N  N  N   5.375   5.339  -1.140  -1.539   1.256  -0.012  H5   N1N  36  
N1N  H6   H6   H   0  1  N  N  N   5.477  -0.718   0.978   2.094  -4.172   0.006  H6   N1N  37  
N1N  H7   H7   H   0  1  N  N  N   3.824  -3.848   1.131   5.095  -5.837   0.008  H7   N1N  38  
N1N  H8   H8   H   0  1  N  N  N   1.489  -0.660  -0.550   5.198  -1.214  -0.006  H8   N1N  39  
N1N  H9   H9   H   0  1  N  N  N  -0.360   2.011  -2.284   5.468   0.627   0.893  H9   N1N  40  
N1N  H10  H10  H   0  1  N  N  N  -0.173   0.806  -0.965   5.471   0.627  -0.887  H10  N1N  41  
N1N  H11  H11  H   0  1  N  N  N   0.651   1.458  -4.566   5.296   2.707  -2.129  H11  N1N  42  
N1N  H12  H12  H   0  1  N  N  N   0.831  -0.334  -6.258   5.696   5.137  -2.128  H12  N1N  43  
N1N  H13  H13  H   0  1  N  N  N   0.697  -2.718  -5.590   5.898   6.350   0.005  H13  N1N  44  
N1N  H14  H14  H   0  1  N  N  N   0.366  -3.300  -3.195   5.698   5.134   2.137  H14  N1N  45  
N1N  H15  H15  H   0  1  N  N  N   0.158  -1.511  -1.503   5.295   2.705   2.136  H15  N1N  46  
#   #
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
N1N  C19  C18  DOUB  Y  N   1  
N1N  C19  C20  SING  Y  N   2  
N1N  C18  C17  SING  Y  N   3  
N1N  C20  C15  DOUB  Y  N   4  
N1N  CL   C10  SING  N  N   5  
N1N  C17  C16  DOUB  Y  N   6  
N1N  CL1  C9   SING  N  N   7  
N1N  C15  C16  SING  Y  N   8  
N1N  C15  C14  SING  N  N   9  
N1N  C10  C9   SING  Y  N  10  
N1N  C10  C11  DOUB  Y  N  11  
N1N  C9   C8   DOUB  Y  N  12  
N1N  C14  O3   SING  N  N  13  
N1N  C11  C12  SING  N  N  14  
N1N  C11  N2   SING  Y  N  15  
N1N  O3   C2   SING  N  N  16  
N1N  C8   N2   SING  Y  N  17  
N1N  C8   C7   SING  N  N  18  
N1N  N    C3   SING  Y  N  19  
N1N  N    C6   DOUB  Y  N  20  
N1N  C2   C3   DOUB  Y  N  21  
N1N  C2   C1   SING  Y  N  22  
N1N  N1   C6   SING  N  N  23  
N1N  N1   C7   SING  N  N  24  
N1N  C3   C4   SING  Y  N  25  
N1N  C6   S    SING  Y  N  26  
N1N  C7   O    DOUB  N  N  27  
N1N  C1   C    DOUB  Y  N  28  
N1N  C4   S    SING  Y  N  29  
N1N  C4   C5   DOUB  Y  N  30  
N1N  C    C5   SING  Y  N  31  
N1N  C    C13  SING  N  N  32  
N1N  O1   C13  DOUB  N  N  33  
N1N  C13  O2   SING  N  N  34  
N1N  C12  H1   SING  N  N  35  
N1N  C12  H2   SING  N  N  36  
N1N  C12  H3   SING  N  N  37  
N1N  N2   H4   SING  N  N  38  
N1N  N1   H5   SING  N  N  39  
N1N  C5   H6   SING  N  N  40  
N1N  O2   H7   SING  N  N  41  
N1N  C1   H8   SING  N  N  42  
N1N  C14  H9   SING  N  N  43  
N1N  C14  H10  SING  N  N  44  
N1N  C20  H11  SING  N  N  45  
N1N  C19  H12  SING  N  N  46  
N1N  C18  H13  SING  N  N  47  
N1N  C17  H14  SING  N  N  48  
N1N  C16  H15  SING  N  N  49  
#   #
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
N1N  InChI             InChI                 1.03   "InChI=1S/C21H15Cl2N3O4S/c1-10-15(22)16(23)18(24-10)19(27)26-21-25-17-13(30-9-11-5-3-2-4-6-11)7-12(20(28)29)8-14(17)31-21/h2-8,24H,9H2,1H3,(H,28,29)(H,25,26,27)"  
N1N  InChIKey          InChI                 1.03   QJJVAUMJKWWKTD-UHFFFAOYSA-N  
N1N  SMILES_CANONICAL  CACTVS                3.385  "Cc1[nH]c(C(=O)Nc2sc3cc(cc(OCc4ccccc4)c3n2)C(O)=O)c(Cl)c1Cl"  
N1N  SMILES            CACTVS                3.385  "Cc1[nH]c(C(=O)Nc2sc3cc(cc(OCc4ccccc4)c3n2)C(O)=O)c(Cl)c1Cl"  
N1N  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)O)OCc4ccccc4)Cl)Cl"  
N1N  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)O)OCc4ccccc4)Cl)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          N1N
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-phenylmethoxy-1,3-benzothiazole-6-carboxylic 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
N1N  "Create component"  2019-11-06  PDBE  
N1N  "Initial release"   2020-09-23  RCSB  
##
