data_FI1
# 
_chem_comp.id                                    FI1 
_chem_comp.name                                  "6-chloro-N-((3S)-2-oxo-1-(2-oxo-2-((5S)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)ethyl)piperidin-3-yl)naphthalene-2-sulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H29 Cl N4 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-07-15 
_chem_comp.pdbx_modified_date                    2011-11-11 
_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                        569.072 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FI1 
_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        3SW2 
_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 
FI1 C1   C1   C  0 1 Y N N 10.051 45.214 62.590 4.044  1.180  1.672  C1   FI1 1  
FI1 C2   C2   C  0 1 Y N N 10.108 43.422 65.867 2.818  2.156  -1.699 C2   FI1 2  
FI1 C3   C3   C  0 1 Y N N 8.698  45.316 62.367 4.270  -0.147 1.472  C3   FI1 3  
FI1 C4   C4   C  0 1 Y N N 11.452 43.315 66.113 2.592  3.483  -1.500 C4   FI1 4  
FI1 C5   C5   C  0 1 Y N N 8.235  44.161 64.436 3.552  -0.006 -0.811 C5   FI1 5  
FI1 C6   C6   C  0 1 Y N N 11.936 44.468 64.031 3.311  3.342  0.784  C6   FI1 6  
FI1 C7   C7   C  0 1 Y N N 9.627  44.054 64.694 3.306  1.368  -0.643 C7   FI1 7  
FI1 C8   C8   C  0 1 Y N N 10.552 44.591 63.767 3.556  1.969  0.616  C8   FI1 8  
FI1 C9   C9   C  0 1 Y N N 7.751  44.782 63.299 4.025  -0.738 0.234  C9   FI1 9  
FI1 C10  C10  C  0 1 Y N N 12.385 43.841 65.179 2.838  4.076  -0.262 C10  FI1 10 
FI1 C11  C11  C  0 1 N N N 5.765  40.893 54.731 -5.638 -1.799 1.530  C11  FI1 11 
FI1 C12  C12  C  0 1 N N N 4.820  40.137 55.344 -5.833 -2.025 0.199  C12  FI1 12 
FI1 C13  C13  C  0 1 N N N 7.125  40.464 54.740 -5.094 -0.575 1.934  C13  FI1 13 
FI1 C14  C14  C  0 1 N N N 7.471  39.282 55.362 -4.797 0.386  1.019  C14  FI1 14 
FI1 C15  C15  C  0 1 N N N 5.167  38.884 56.021 -5.505 -1.018 -0.720 C15  FI1 15 
FI1 C16  C16  C  0 1 N N N 7.054  42.324 60.426 0.873  -2.005 0.209  C16  FI1 16 
FI1 C17  C17  C  0 1 N N N 7.956  39.773 58.620 -1.565 -0.001 -0.201 C17  FI1 17 
FI1 C18  C18  C  0 1 N N N 4.281  41.917 59.876 -0.419 -4.104 -1.102 C18  FI1 18 
FI1 C19  C19  C  0 1 N N N 4.719  41.821 61.321 0.956  -4.387 -0.487 C19  FI1 19 
FI1 C20  C20  C  0 1 N N N 9.078  37.361 55.511 -4.473 2.814  0.591  C20  FI1 20 
FI1 C21  C21  C  0 1 N N N 5.329  41.374 58.909 -1.229 -3.254 -0.121 C21  FI1 21 
FI1 C22  C22  C  0 1 N N N 9.457  39.558 56.650 -2.616 1.426  1.493  C22  FI1 22 
FI1 C23  C23  C  0 1 N N N 6.897  37.245 56.680 -4.990 1.260  -1.290 C23  FI1 23 
FI1 C24  C24  C  0 1 N N N 9.012  37.609 58.020 -2.628 2.073  -0.950 C24  FI1 24 
FI1 C25  C25  C  0 1 N N R 8.913  38.871 55.390 -4.138 1.648  1.524  C25  FI1 25 
FI1 C26  C26  C  0 1 N N S 6.006  42.655 61.517 1.732  -3.070 -0.410 C26  FI1 26 
FI1 C27  C27  C  0 1 N N S 8.394  36.910 56.792 -4.109 2.410  -0.838 C27  FI1 27 
FI1 C28  C28  C  0 1 N N N 7.713  41.263 58.344 -1.178 -0.964 0.892  C28  FI1 28 
FI1 N29  N29  N  0 1 N N N 6.538  38.493 56.008 -5.074 0.194  -0.291 N29  FI1 29 
FI1 N30  N30  N  0 1 N N N 6.693  41.691 59.259 -0.454 -2.097 0.310  N30  FI1 30 
FI1 N31  N31  N  0 1 N N N 8.802  39.006 57.818 -2.244 1.123  0.102  N31  FI1 31 
FI1 N32  N32  N  0 1 N N N 5.797  44.074 61.646 2.934  -3.259 0.405  N32  FI1 32 
FI1 O33  O33  O  0 1 N N N 4.340  38.146 56.604 -5.608 -1.234 -1.917 O33  FI1 33 
FI1 O34  O34  O  0 1 N N N 8.244  42.614 60.583 1.414  -1.012 0.645  O34  FI1 34 
FI1 O35  O35  O  0 1 N N N 7.402  39.241 59.602 -1.265 -0.237 -1.352 O35  FI1 35 
FI1 O36  O36  O  0 1 N N N 5.437  44.259 64.131 4.537  -2.660 -1.374 O36  FI1 36 
FI1 O37  O37  O  0 1 N N N 5.718  46.216 62.793 5.288  -2.823 1.004  O37  FI1 37 
FI1 S38  S38  S  0 1 N N N 6.071  44.880 63.035 4.332  -2.460 0.018  S38  FI1 38 
FI1 CL39 CL39 CL 0 0 N N N 14.054 43.665 65.529 2.537  5.772  -0.050 CL39 FI1 39 
FI1 H1   H1   H  0 1 N N N 10.743 45.612 61.862 4.235  1.624  2.638  H1   FI1 40 
FI1 H2   H2   H  0 1 N N N 9.404  43.018 66.579 2.624  1.711  -2.664 H2   FI1 41 
FI1 H3   H3   H  0 1 N N N 8.343  45.808 61.473 4.645  -0.751 2.285  H3   FI1 42 
FI1 H4   H4   H  0 1 N N N 11.801 42.832 67.014 2.218  4.087  -2.314 H4   FI1 43 
FI1 H5   H5   H  0 1 N N N 7.535  43.746 65.147 3.366  -0.478 -1.765 H5   FI1 44 
FI1 H6   H6   H  0 1 N N N 12.651 44.869 63.328 3.496  3.814  1.738  H6   FI1 45 
FI1 H11  H11  H  0 1 N N N 5.489  41.814 54.239 -5.902 -2.550 2.259  H11  FI1 46 
FI1 H12  H12  H  0 1 N N N 3.791  40.465 55.333 -6.235 -2.968 -0.143 H12  FI1 47 
FI1 H13  H13  H  0 1 N N N 7.884  41.064 54.260 -4.910 -0.391 2.983  H13  FI1 48 
FI1 H18  H18  H  0 1 N N N 3.357  41.332 59.753 -0.296 -3.563 -2.040 H18  FI1 49 
FI1 H18A H18A H  0 0 N N N 4.101  42.975 59.636 -0.938 -5.045 -1.285 H18A FI1 50 
FI1 H19  H19  H  0 1 N N N 3.924  42.211 61.974 0.833  -4.799 0.515  H19  FI1 51 
FI1 H19A H19A H  0 0 N N N 4.918  40.770 61.577 1.499  -5.097 -1.111 H19A FI1 52 
FI1 H20  H20  H  0 1 N N N 8.617  36.863 54.645 -5.539 3.036  0.649  H20  FI1 53 
FI1 H20A H20A H  0 0 N N N 10.147 37.103 55.546 -3.899 3.694  0.881  H20A FI1 54 
FI1 H21  H21  H  0 1 N N N 5.233  40.278 58.890 -2.142 -2.914 -0.609 H21  FI1 55 
FI1 H21A H21A H  0 0 N N N 5.127  41.806 57.918 -1.490 -3.857 0.748  H21A FI1 56 
FI1 H22  H22  H  0 1 N N N 10.541 39.388 56.722 -2.103 2.329  1.826  H22  FI1 57 
FI1 H22A H22A H  0 0 N N N 9.259  40.639 56.594 -2.350 0.589  2.138  H22A FI1 58 
FI1 H23  H23  H  0 1 N N N 6.427  36.428 56.112 -5.993 1.639  -1.486 H23  FI1 59 
FI1 H23A H23A H  0 0 N N N 6.505  37.309 57.706 -4.585 0.846  -2.214 H23A FI1 60 
FI1 H24  H24  H  0 1 N N N 8.524  37.272 58.946 -2.431 1.630  -1.926 H24  FI1 61 
FI1 H24A H24A H  0 0 N N N 10.086 37.384 58.096 -2.042 2.985  -0.844 H24A FI1 62 
FI1 H25  H25  H  0 1 N N N 9.436  39.154 54.465 -4.476 1.869  2.536  H25  FI1 63 
FI1 H26  H26  H  0 1 N N N 6.403  42.349 62.496 2.023  -2.762 -1.415 H26  FI1 64 
FI1 H27  H27  H  0 1 N N N 8.531  35.827 56.925 -4.302 3.261  -1.490 H27  FI1 65 
FI1 H28  H28  H  0 1 N N N 8.637  41.838 58.503 -0.539 -0.457 1.614  H28  FI1 66 
FI1 H28A H28A H  0 0 N N N 7.383  41.412 57.305 -2.077 -1.326 1.392  H28A FI1 67 
FI1 HN32 HN32 H  0 0 N N N 6.407  44.493 60.973 2.912  -3.853 1.171  HN32 FI1 68 
# 
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 
FI1 C1  C3   DOUB Y N 1  
FI1 C1  C8   SING Y N 2  
FI1 C2  C4   DOUB Y N 3  
FI1 C2  C7   SING Y N 4  
FI1 C3  C9   SING Y N 5  
FI1 C4  C10  SING Y N 6  
FI1 C5  C7   SING Y N 7  
FI1 C5  C9   DOUB Y N 8  
FI1 C6  C8   SING Y N 9  
FI1 C6  C10  DOUB Y N 10 
FI1 C7  C8   DOUB Y N 11 
FI1 C9  S38  SING N N 12 
FI1 C10 CL39 SING N N 13 
FI1 C11 C12  DOUB N N 14 
FI1 C11 C13  SING N N 15 
FI1 C12 C15  SING N N 16 
FI1 C13 C14  DOUB N N 17 
FI1 C14 C25  SING N N 18 
FI1 C14 N29  SING N N 19 
FI1 C15 N29  SING N N 20 
FI1 C15 O33  DOUB N N 21 
FI1 C16 C26  SING N N 22 
FI1 C16 N30  SING N N 23 
FI1 C16 O34  DOUB N N 24 
FI1 C17 C28  SING N N 25 
FI1 C17 N31  SING N N 26 
FI1 C17 O35  DOUB N N 27 
FI1 C18 C19  SING N N 28 
FI1 C18 C21  SING N N 29 
FI1 C19 C26  SING N N 30 
FI1 C20 C25  SING N N 31 
FI1 C20 C27  SING N N 32 
FI1 C21 N30  SING N N 33 
FI1 C22 C25  SING N N 34 
FI1 C22 N31  SING N N 35 
FI1 C23 C27  SING N N 36 
FI1 C23 N29  SING N N 37 
FI1 C24 C27  SING N N 38 
FI1 C24 N31  SING N N 39 
FI1 C26 N32  SING N N 40 
FI1 C28 N30  SING N N 41 
FI1 N32 S38  SING N N 42 
FI1 O36 S38  DOUB N N 43 
FI1 O37 S38  DOUB N N 44 
FI1 C1  H1   SING N N 45 
FI1 C2  H2   SING N N 46 
FI1 C3  H3   SING N N 47 
FI1 C4  H4   SING N N 48 
FI1 C5  H5   SING N N 49 
FI1 C6  H6   SING N N 50 
FI1 C11 H11  SING N N 51 
FI1 C12 H12  SING N N 52 
FI1 C13 H13  SING N N 53 
FI1 C18 H18  SING N N 54 
FI1 C18 H18A SING N N 55 
FI1 C19 H19  SING N N 56 
FI1 C19 H19A SING N N 57 
FI1 C20 H20  SING N N 58 
FI1 C20 H20A SING N N 59 
FI1 C21 H21  SING N N 60 
FI1 C21 H21A SING N N 61 
FI1 C22 H22  SING N N 62 
FI1 C22 H22A SING N N 63 
FI1 C23 H23  SING N N 64 
FI1 C23 H23A SING N N 65 
FI1 C24 H24  SING N N 66 
FI1 C24 H24A SING N N 67 
FI1 C25 H25  SING N N 68 
FI1 C26 H26  SING N N 69 
FI1 C27 H27  SING N N 70 
FI1 C28 H28  SING N N 71 
FI1 C28 H28A SING N N 72 
FI1 N32 HN32 SING N N 73 
# 
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 
FI1 SMILES           ACDLabs              12.01 "Clc2ccc1cc(ccc1c2)S(=O)(=O)NC3C(=O)N(CCC3)CC(=O)N6CC5CN4C(=O)C=CC=C4C(C5)C6" 
FI1 InChI            InChI                1.03  
"InChI=1S/C28H29ClN4O5S/c29-22-8-6-20-13-23(9-7-19(20)12-22)39(37,38)30-24-3-2-10-31(28(24)36)17-27(35)32-14-18-11-21(16-32)25-4-1-5-26(34)33(25)15-18/h1,4-9,12-13,18,21,24,30H,2-3,10-11,14-17H2/t18-,21+,24-/m0/s1" 
FI1 InChIKey         InChI                1.03  FLGSVBQCPOVGER-VNZMSGEBSA-N 
FI1 SMILES_CANONICAL CACTVS               3.370 "Clc1ccc2cc(ccc2c1)[S](=O)(=O)N[C@H]3CCCN(CC(=O)N4C[C@@H]5C[C@H](C4)C6=CC=CC(=O)N6C5)C3=O" 
FI1 SMILES           CACTVS               3.370 "Clc1ccc2cc(ccc2c1)[S](=O)(=O)N[CH]3CCCN(CC(=O)N4C[CH]5C[CH](C4)C6=CC=CC(=O)N6C5)C3=O" 
FI1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N[C@H]3CCCN(C3=O)CC(=O)N4C[C@@H]5C[C@H](C4)C6=CC=CC(=O)N6C5" 
FI1 SMILES           "OpenEye OEToolkits" 1.7.2 "c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)NC3CCCN(C3=O)CC(=O)N4CC5CC(C4)C6=CC=CC(=O)N6C5" 
# 
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 
FI1 "SYSTEMATIC NAME" ACDLabs 12.01 "6-chloro-N-[(3S)-2-oxo-1-{2-oxo-2-[(1R,5S)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]ethyl}piperidin-3-yl]naphthalene-2-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FI1 "Create component" 2011-07-15 RCSB 
# 
