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 #