data_1BI
# 
_chem_comp.id                                    1BI 
_chem_comp.name                                  "3-cyclohexyl-2-(furan-3-yl)-1-[2-(morpholin-4-yl)-2-oxoethyl]-N-(phenylsulfonyl)-1H-indole-6-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H33 N3 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-08-21 
_chem_comp.pdbx_modified_date                    2013-02-15 
_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                        575.675 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1BI 
_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        4GMC 
_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 
1BI C1  C1  C 0 1 Y N N -23.739 -16.906 -30.458 1.759  0.630  0.424  C1  1BI 1  
1BI C2  C2  C 0 1 Y N N -25.117 -16.400 -30.371 0.693  -0.197 0.070  C2  1BI 2  
1BI C3  C3  C 0 1 Y N N -25.436 -15.233 -29.541 -0.568 0.349  -0.107 C3  1BI 3  
1BI C4  C4  C 0 1 Y N N -24.371 -14.579 -28.802 -0.761 1.734  0.072  C4  1BI 4  
1BI C5  C5  C 0 1 Y N N -22.984 -15.091 -28.891 0.322  2.551  0.427  C5  1BI 5  
1BI C6  C6  C 0 1 Y N N -22.679 -16.242 -29.717 1.558  2.007  0.600  C6  1BI 6  
1BI N7  N7  N 0 1 Y N N -26.668 -14.551 -29.271 -1.791 -0.194 -0.449 N7  1BI 7  
1BI C8  C8  C 0 1 Y N N -26.392 -13.459 -28.361 -2.727 0.812  -0.485 C8  1BI 8  
1BI C9  C9  C 0 1 Y N N -24.970 -13.467 -28.054 -2.131 1.992  -0.174 C9  1BI 9  
1BI C10 C10 C 0 1 N N N -24.197 -12.470 -27.105 -2.807 3.336  -0.102 C10 1BI 10 
1BI C11 C11 C 0 1 N N N -23.628 -13.222 -25.840 -2.660 3.907  1.309  C11 1BI 11 
1BI C12 C12 C 0 1 N N N -22.828 -12.287 -24.890 -3.347 5.272  1.382  C12 1BI 12 
1BI C13 C13 C 0 1 N N N -21.707 -11.507 -25.638 -2.696 6.225  0.377  C13 1BI 13 
1BI C14 C14 C 0 1 N N N -22.199 -10.785 -26.934 -2.843 5.654  -1.035 C14 1BI 14 
1BI C15 C15 C 0 1 N N N -23.031 -11.706 -27.875 -2.156 4.289  -1.108 C15 1BI 15 
1BI C16 C16 C 0 1 Y N N -27.406 -12.522 -27.821 -4.158 0.638  -0.812 C16 1BI 16 
1BI C17 C17 C 0 1 Y N N -28.303 -11.695 -28.560 -4.727 -0.157 -1.908 C17 1BI 17 
1BI C18 C18 C 0 1 Y N N -29.054 -11.002 -27.622 -6.059 -0.021 -1.812 C18 1BI 18 
1BI O19 O19 O 0 1 Y N N -28.670 -11.354 -26.347 -6.344 0.776  -0.771 O19 1BI 19 
1BI C20 C20 C 0 1 Y N N -27.665 -12.281 -26.478 -5.222 1.176  -0.156 C20 1BI 20 
1BI C21 C21 C 0 1 N N N -23.412 -18.124 -31.329 3.102  0.053  0.620  C21 1BI 21 
1BI O22 O22 O 0 1 N N N -22.310 -18.734 -31.391 3.278  -1.142 0.473  O22 1BI 22 
1BI N23 N23 N 0 1 N N N -24.652 -18.437 -32.105 4.134  0.849  0.962  N23 1BI 23 
1BI C24 C24 C 0 1 N N N -28.034 -14.901 -29.841 -2.049 -1.609 -0.727 C24 1BI 24 
1BI C25 C25 C 0 1 N N N -28.164 -14.813 -31.412 -2.425 -2.312 0.552  C25 1BI 25 
1BI O26 O26 O 0 1 N N N -27.199 -14.368 -32.098 -2.473 -1.692 1.594  O26 1BI 26 
1BI N27 N27 N 0 1 N N N -29.401 -15.250 -32.085 -2.708 -3.629 0.539  N27 1BI 27 
1BI C28 C28 C 0 1 N N N -30.594 -15.792 -31.289 -3.078 -4.337 1.775  C28 1BI 28 
1BI C29 C29 C 0 1 N N N -31.915 -15.064 -31.693 -4.369 -5.122 1.515  C29 1BI 29 
1BI O30 O30 O 0 1 N N N -32.085 -14.948 -33.258 -4.202 -5.930 0.347  O30 1BI 30 
1BI C31 C31 C 0 1 N N N -30.804 -14.442 -34.030 -3.969 -5.184 -0.851 C31 1BI 31 
1BI C32 C32 C 0 1 N N N -29.508 -15.168 -33.585 -2.663 -4.401 -0.713 C32 1BI 32 
1BI S36 S36 S 0 1 N N N -24.616 -19.616 -33.098 5.642  0.201  1.182  S36 1BI 33 
1BI O37 O37 O 0 1 N N N -23.948 -20.683 -32.577 6.503  1.286  1.497  O37 1BI 34 
1BI O38 O38 O 0 1 N N N -25.911 -19.961 -33.387 5.474  -0.928 2.029  O38 1BI 35 
1BI C39 C39 C 0 1 Y N N -23.777 -19.035 -34.606 6.175  -0.422 -0.377 C39 1BI 36 
1BI C40 C40 C 0 1 Y N N -22.363 -18.791 -34.577 6.877  0.395  -1.244 C40 1BI 37 
1BI C41 C41 C 0 1 Y N N -21.683 -18.331 -35.747 7.295  -0.093 -2.468 C41 1BI 38 
1BI C42 C42 C 0 1 Y N N -22.429 -18.114 -36.960 7.011  -1.398 -2.825 C42 1BI 39 
1BI C43 C43 C 0 1 Y N N -23.852 -18.359 -36.996 6.308  -2.215 -1.959 C43 1BI 40 
1BI C44 C44 C 0 1 Y N N -24.524 -18.818 -35.816 5.896  -1.728 -0.732 C44 1BI 41 
1BI H1  H1  H 0 1 N N N -25.903 -16.893 -30.924 0.850  -1.256 -0.065 H1  1BI 42 
1BI H2  H2  H 0 1 N N N -22.195 -14.604 -28.337 0.176  3.612  0.564  H2  1BI 43 
1BI H3  H3  H 0 1 N N N -21.664 -16.606 -29.782 2.389  2.640  0.874  H3  1BI 44 
1BI H4  H4  H 0 1 N N N -24.915 -11.715 -26.753 -3.865 3.224  -0.341 H4  1BI 45 
1BI H5  H5  H 0 1 N N N -24.470 -13.654 -25.280 -3.124 3.229  2.026  H5  1BI 46 
1BI H6  H6  H 0 1 N N N -22.962 -14.029 -26.181 -1.602 4.019  1.548  H6  1BI 47 
1BI H7  H7  H 0 1 N N N -23.522 -11.563 -24.438 -4.405 5.160  1.144  H7  1BI 48 
1BI H8  H8  H 0 1 N N N -22.368 -12.896 -24.098 -3.242 5.679  2.388  H8  1BI 49 
1BI H9  H9  H 0 1 N N N -20.916 -12.219 -25.916 -3.185 7.197  0.428  H9  1BI 50 
1BI H10 H10 H 0 1 N N N -21.295 -10.750 -24.954 -1.638 6.337  0.615  H10 1BI 51 
1BI H11 H11 H 0 1 N N N -21.320 -10.424 -27.487 -3.901 5.542  -1.273 H11 1BI 52 
1BI H12 H12 H 0 1 N N N -22.825 -9.929  -26.641 -2.379 6.332  -1.751 H12 1BI 53 
1BI H13 H13 H 0 1 N N N -22.358 -12.451 -28.325 -1.098 4.401  -0.869 H13 1BI 54 
1BI H14 H14 H 0 1 N N N -23.478 -11.089 -28.668 -2.261 3.882  -2.114 H14 1BI 55 
1BI H15 H15 H 0 1 N N N -28.382 -11.623 -29.635 -4.184 -0.735 -2.641 H15 1BI 56 
1BI H16 H16 H 0 1 N N N -29.829 -10.288 -27.858 -6.785 -0.477 -2.469 H16 1BI 57 
1BI H17 H17 H 0 1 N N N -27.150 -12.754 -25.655 -5.171 1.818  0.711  H17 1BI 58 
1BI H18 H18 H 0 1 N N N -25.484 -17.895 -31.983 3.994  1.801  1.079  H18 1BI 59 
1BI H19 H19 H 0 1 N N N -28.770 -14.211 -29.402 -2.867 -1.696 -1.442 H19 1BI 60 
1BI H20 H20 H 0 1 N N N -28.272 -15.932 -29.540 -1.152 -2.067 -1.143 H20 1BI 61 
1BI H21 H21 H 0 1 N N N -30.701 -16.868 -31.490 -2.280 -5.025 2.057  H21 1BI 62 
1BI H22 H22 H 0 1 N N N -30.411 -15.635 -30.216 -3.241 -3.617 2.576  H22 1BI 63 
1BI H23 H23 H 0 1 N N N -31.906 -14.052 -31.263 -4.585 -5.761 2.371  H23 1BI 64 
1BI H24 H24 H 0 1 N N N -32.767 -15.628 -31.286 -5.194 -4.426 1.363  H24 1BI 65 
1BI H25 H25 H 0 1 N N N -30.685 -13.364 -33.844 -3.897 -5.866 -1.699 H25 1BI 66 
1BI H26 H26 H 0 1 N N N -30.951 -14.614 -35.106 -4.795 -4.491 -1.009 H26 1BI 67 
1BI H27 H27 H 0 1 N N N -29.511 -16.187 -33.998 -2.550 -3.724 -1.560 H27 1BI 68 
1BI H28 H28 H 0 1 N N N -28.639 -14.617 -33.975 -1.822 -5.094 -0.681 H28 1BI 69 
1BI H29 H29 H 0 1 N N N -21.809 -18.956 -33.665 7.099  1.414  -0.965 H29 1BI 70 
1BI H30 H30 H 0 1 N N N -20.619 -18.148 -35.722 7.843  0.545  -3.145 H30 1BI 71 
1BI H31 H31 H 0 1 N N N -21.921 -17.766 -37.848 7.337  -1.780 -3.782 H31 1BI 72 
1BI H32 H32 H 0 1 N N N -24.407 -18.197 -37.908 6.086  -3.234 -2.238 H32 1BI 73 
1BI H33 H33 H 0 1 N N N -25.588 -19.000 -35.835 5.347  -2.366 -0.055 H33 1BI 74 
# 
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 
1BI C43 C42 DOUB Y N 1  
1BI C43 C44 SING Y N 2  
1BI C42 C41 SING Y N 3  
1BI C44 C39 DOUB Y N 4  
1BI C41 C40 DOUB Y N 5  
1BI C39 C40 SING Y N 6  
1BI C39 S36 SING N N 7  
1BI C31 C32 SING N N 8  
1BI C31 O30 SING N N 9  
1BI C32 N27 SING N N 10 
1BI O38 S36 DOUB N N 11 
1BI O30 C29 SING N N 12 
1BI S36 O37 DOUB N N 13 
1BI S36 N23 SING N N 14 
1BI N23 C21 SING N N 15 
1BI O26 C25 DOUB N N 16 
1BI N27 C25 SING N N 17 
1BI N27 C28 SING N N 18 
1BI C29 C28 SING N N 19 
1BI C25 C24 SING N N 20 
1BI O22 C21 DOUB N N 21 
1BI C21 C1  SING N N 22 
1BI C1  C2  DOUB Y N 23 
1BI C1  C6  SING Y N 24 
1BI C2  C3  SING Y N 25 
1BI C24 N7  SING N N 26 
1BI C6  C5  DOUB Y N 27 
1BI C3  N7  SING Y N 28 
1BI C3  C4  DOUB Y N 29 
1BI N7  C8  SING Y N 30 
1BI C5  C4  SING Y N 31 
1BI C4  C9  SING Y N 32 
1BI C17 C16 SING Y N 33 
1BI C17 C18 DOUB Y N 34 
1BI C8  C9  DOUB Y N 35 
1BI C8  C16 SING N N 36 
1BI C9  C10 SING N N 37 
1BI C15 C10 SING N N 38 
1BI C15 C14 SING N N 39 
1BI C16 C20 DOUB Y N 40 
1BI C18 O19 SING Y N 41 
1BI C10 C11 SING N N 42 
1BI C14 C13 SING N N 43 
1BI C20 O19 SING Y N 44 
1BI C11 C12 SING N N 45 
1BI C13 C12 SING N N 46 
1BI C2  H1  SING N N 47 
1BI C5  H2  SING N N 48 
1BI C6  H3  SING N N 49 
1BI C10 H4  SING N N 50 
1BI C11 H5  SING N N 51 
1BI C11 H6  SING N N 52 
1BI C12 H7  SING N N 53 
1BI C12 H8  SING N N 54 
1BI C13 H9  SING N N 55 
1BI C13 H10 SING N N 56 
1BI C14 H11 SING N N 57 
1BI C14 H12 SING N N 58 
1BI C15 H13 SING N N 59 
1BI C15 H14 SING N N 60 
1BI C17 H15 SING N N 61 
1BI C18 H16 SING N N 62 
1BI C20 H17 SING N N 63 
1BI N23 H18 SING N N 64 
1BI C24 H19 SING N N 65 
1BI C24 H20 SING N N 66 
1BI C28 H21 SING N N 67 
1BI C28 H22 SING N N 68 
1BI C29 H23 SING N N 69 
1BI C29 H24 SING N N 70 
1BI C31 H25 SING N N 71 
1BI C31 H26 SING N N 72 
1BI C32 H27 SING N N 73 
1BI C32 H28 SING N N 74 
1BI C40 H29 SING N N 75 
1BI C41 H30 SING N N 76 
1BI C42 H31 SING N N 77 
1BI C43 H32 SING N N 78 
1BI C44 H33 SING N N 79 
# 
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 
1BI SMILES           ACDLabs              12.01 "O=C(N1CCOCC1)Cn5c3cc(C(=O)NS(=O)(=O)c2ccccc2)ccc3c(c5c4ccoc4)C6CCCCC6" 
1BI InChI            InChI                1.03  
"InChI=1S/C31H33N3O6S/c35-28(33-14-17-39-18-15-33)20-34-27-19-23(31(36)32-41(37,38)25-9-5-2-6-10-25)11-12-26(27)29(22-7-3-1-4-8-22)30(34)24-13-16-40-21-24/h2,5-6,9-13,16,19,21-22H,1,3-4,7-8,14-15,17-18,20H2,(H,32,36)" 
1BI InChIKey         InChI                1.03  GQYVRIAVVLRHPU-UHFFFAOYSA-N 
1BI SMILES_CANONICAL CACTVS               3.370 "O=C(Cn1c2cc(ccc2c(C3CCCCC3)c1c4cocc4)C(=O)N[S](=O)(=O)c5ccccc5)N6CCOCC6" 
1BI SMILES           CACTVS               3.370 "O=C(Cn1c2cc(ccc2c(C3CCCCC3)c1c4cocc4)C(=O)N[S](=O)(=O)c5ccccc5)N6CCOCC6" 
1BI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)S(=O)(=O)NC(=O)c2ccc3c(c2)n(c(c3C4CCCCC4)c5ccoc5)CC(=O)N6CCOCC6" 
1BI SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)S(=O)(=O)NC(=O)c2ccc3c(c2)n(c(c3C4CCCCC4)c5ccoc5)CC(=O)N6CCOCC6" 
# 
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 
1BI "SYSTEMATIC NAME" ACDLabs              12.01 "3-cyclohexyl-2-(furan-3-yl)-1-[2-(morpholin-4-yl)-2-oxoethyl]-N-(phenylsulfonyl)-1H-indole-6-carboxamide"      
1BI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-cyclohexyl-2-(furan-3-yl)-1-(2-morpholin-4-yl-2-oxidanylidene-ethyl)-N-(phenylsulfonyl)indole-6-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1BI "Create component"   2012-08-21 RCSB 
1BI "Other modification" 2012-09-06 RCSB 
1BI "Initial release"    2013-02-15 RCSB 
# 
