data_BIW # _chem_comp.id BIW _chem_comp.name "1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl-2-furan-3-yl-1H-indole-6-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H30 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-07 _chem_comp.pdbx_modified_date 2011-06-04 _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 478.537 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BIW _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 3MWW _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 BIW C1 C1 C 0 1 Y N N -24.197 -17.114 -30.702 2.754 -3.281 -0.163 C1 BIW 1 BIW C2 C2 C 0 1 Y N N -25.564 -16.682 -30.639 1.552 -2.617 -0.408 C2 BIW 2 BIW C3 C3 C 0 1 Y N N -25.931 -15.556 -29.826 1.515 -1.232 -0.380 C3 BIW 3 BIW C4 C4 C 0 1 Y N N -24.930 -14.866 -29.086 2.694 -0.509 -0.103 C4 BIW 4 BIW C5 C5 C 0 1 Y N N -23.560 -15.302 -29.152 3.894 -1.192 0.141 C5 BIW 5 BIW C6 C6 C 0 1 Y N N -23.199 -16.418 -29.956 3.922 -2.552 0.111 C6 BIW 6 BIW N7 N7 N 0 1 Y N N -27.165 -14.933 -29.589 0.506 -0.311 -0.575 N7 BIW 7 BIW C8 C8 C 0 1 Y N N -26.968 -13.853 -28.698 1.026 0.953 -0.428 C8 BIW 8 BIW C9 C9 C 0 1 Y N N -25.591 -13.785 -28.372 2.350 0.863 -0.142 C9 BIW 9 BIW C10 C10 C 0 1 N N N -24.918 -12.752 -27.431 3.287 2.020 0.094 C10 BIW 10 BIW C11 C11 C 0 1 N N N -24.419 -13.396 -26.108 3.882 1.917 1.500 C11 BIW 11 BIW C12 C12 C 0 1 N N N -23.698 -12.382 -25.197 4.833 3.091 1.739 C12 BIW 12 BIW C13 C13 C 0 1 N N N -22.545 -11.657 -25.920 5.960 3.053 0.704 C13 BIW 13 BIW C14 C14 C 0 1 N N N -22.988 -11.019 -27.247 5.365 3.156 -0.702 C14 BIW 14 BIW C15 C15 C 0 1 N N N -23.754 -11.999 -28.158 4.414 1.982 -0.941 C15 BIW 15 BIW C16 C16 C 0 1 Y N N -27.999 -12.952 -28.197 0.263 2.212 -0.562 C16 BIW 16 BIW C17 C17 C 0 1 Y N N -28.859 -12.130 -28.963 -0.710 2.553 -1.609 C17 BIW 17 BIW C18 C18 C 0 1 Y N N -29.660 -11.459 -28.062 -1.143 3.792 -1.322 C18 BIW 18 BIW O19 O19 O 0 1 Y N N -29.342 -11.821 -26.783 -0.528 4.225 -0.211 O19 BIW 19 BIW C20 C20 C 0 1 Y N N -28.330 -12.731 -26.873 0.311 3.294 0.262 C20 BIW 20 BIW C21 C21 C 0 1 N N N -23.807 -18.303 -31.562 2.796 -4.754 -0.185 C21 BIW 21 BIW O22 O22 O 0 1 N N N -22.583 -18.648 -31.590 3.956 -5.398 0.051 O22 BIW 22 BIW O23 O23 O 0 1 N N N -24.722 -18.900 -32.215 1.786 -5.387 -0.418 O23 BIW 23 BIW C24 C24 C 0 1 N N N -28.455 -15.363 -30.192 -0.890 -0.628 -0.888 C24 BIW 24 BIW C25 C25 C 0 1 N N N -28.716 -14.699 -31.566 -1.671 -0.773 0.392 C25 BIW 25 BIW O26 O26 O 0 1 N N N -27.779 -14.225 -32.229 -1.117 -0.626 1.461 O26 BIW 26 BIW N27 N27 N 0 1 N N N -30.069 -14.636 -32.050 -2.986 -1.066 0.350 N27 BIW 27 BIW C28 C28 C 0 1 N N N -31.210 -15.215 -31.275 -3.761 -1.210 1.589 C28 BIW 28 BIW C29 C29 C 0 1 N N N -32.418 -14.252 -31.193 -4.981 -0.286 1.519 C29 BIW 29 BIW C30 C30 C 0 1 N N N -32.750 -13.582 -32.550 -5.772 -0.589 0.244 C30 BIW 30 BIW C31 C31 C 0 1 N N N -31.509 -12.978 -33.236 -4.892 -0.322 -0.980 C31 BIW 31 BIW C32 C32 C 0 1 N N N -30.353 -13.990 -33.357 -3.673 -1.241 -0.937 C32 BIW 32 BIW C33 C33 C 0 1 N N N -33.847 -12.494 -32.393 -6.991 0.295 0.188 C33 BIW 33 BIW O34 O34 O 0 1 N N N -33.724 -11.630 -31.464 -7.839 0.204 -0.849 O34 BIW 34 BIW O35 O35 O 0 1 N N N -34.815 -12.509 -33.214 -7.206 1.086 1.076 O35 BIW 35 BIW H2 H2 H 0 1 N N N -26.320 -17.206 -31.205 0.655 -3.179 -0.619 H2 BIW 36 BIW H5 H5 H 0 1 N N N -22.802 -14.779 -28.588 4.797 -0.639 0.352 H5 BIW 37 BIW H6 H6 H 0 1 N N N -22.169 -16.739 -30.002 4.848 -3.075 0.300 H6 BIW 38 BIW H10 H10 H 0 1 N N N -25.691 -12.017 -27.162 2.738 2.957 -0.001 H10 BIW 39 BIW H11 H11 H 0 1 N N N -25.288 -13.797 -25.565 3.079 1.944 2.236 H11 BIW 40 BIW H11A H11A H 0 0 N N N -23.715 -14.204 -26.357 4.430 0.979 1.594 H11A BIW 41 BIW H12 H12 H 0 1 N N N -24.429 -11.630 -24.865 4.284 4.028 1.644 H12 BIW 42 BIW H12A H12A H 0 0 N N N -23.283 -12.922 -24.333 5.256 3.017 2.740 H12A BIW 43 BIW H13 H13 H 0 1 N N N -22.166 -10.862 -25.261 6.637 3.889 0.875 H13 BIW 44 BIW H13A H13A H 0 0 N N N -21.753 -12.390 -26.134 6.508 2.116 0.799 H13A BIW 45 BIW H14 H14 H 0 1 N N N -23.649 -10.170 -27.019 4.817 4.093 -0.796 H14 BIW 46 BIW H14A H14A H 0 0 N N N -22.090 -10.677 -27.783 6.168 3.129 -1.438 H14A BIW 47 BIW H15 H15 H 0 1 N N N -23.041 -12.749 -28.529 4.963 1.045 -0.846 H15 BIW 48 BIW H15A H15A H 0 0 N N N -24.186 -11.425 -28.991 3.990 2.056 -1.942 H15A BIW 49 BIW H17 H17 H 0 1 N N N -28.884 -12.045 -30.039 -1.014 1.934 -2.440 H17 BIW 50 BIW H18 H18 H 0 1 N N N -30.429 -10.749 -28.329 -1.869 4.349 -1.895 H18 BIW 51 BIW H20 H20 H 0 1 N N N -27.855 -13.211 -26.030 0.925 3.387 1.146 H20 BIW 52 BIW HO22 HO22 H 0 0 N N N -22.478 -19.400 -32.162 3.935 -6.365 0.025 HO22 BIW 53 BIW H24 H24 H 0 1 N N N -28.429 -16.454 -30.331 -1.319 0.175 -1.487 H24 BIW 54 BIW H24A H24A H 0 0 N N N -29.270 -15.083 -29.509 -0.934 -1.562 -1.448 H24A BIW 55 BIW H28 H28 H 0 1 N N N -31.535 -16.141 -31.772 -4.091 -2.244 1.696 H28 BIW 56 BIW H28A H28A H 0 0 N N N -30.864 -15.429 -30.253 -3.142 -0.933 2.442 H28A BIW 57 BIW H29 H29 H 0 1 N N N -33.297 -14.827 -30.867 -5.616 -0.454 2.389 H29 BIW 58 BIW H29A H29A H 0 0 N N N -32.181 -13.461 -30.466 -4.650 0.752 1.504 H29A BIW 59 BIW H30 H30 H 0 1 N N N -33.131 -14.385 -33.197 -6.081 -1.634 0.248 H30 BIW 60 BIW H31 H31 H 0 1 N N N -31.794 -12.651 -34.247 -5.464 -0.515 -1.888 H31 BIW 61 BIW H31A H31A H 0 0 N N N -31.162 -12.122 -32.639 -4.563 0.717 -0.971 H31A BIW 62 BIW H32 H32 H 0 1 N N N -29.450 -13.462 -33.698 -2.995 -0.984 -1.751 H32 BIW 63 BIW H32A H32A H 0 0 N N N -30.632 -14.766 -34.085 -3.996 -2.277 -1.041 H32A BIW 64 BIW HO34 HO34 H 0 0 N N N -34.456 -11.025 -31.495 -8.608 0.791 -0.840 HO34 BIW 65 # 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 BIW C21 C1 SING N N 1 BIW C1 C2 DOUB Y N 2 BIW C1 C6 SING Y N 3 BIW C2 C3 SING Y N 4 BIW C2 H2 SING N N 5 BIW C3 N7 SING Y N 6 BIW C3 C4 DOUB Y N 7 BIW C5 C4 SING Y N 8 BIW C4 C9 SING Y N 9 BIW C6 C5 DOUB Y N 10 BIW C5 H5 SING N N 11 BIW C6 H6 SING N N 12 BIW C24 N7 SING N N 13 BIW N7 C8 SING Y N 14 BIW C8 C9 DOUB Y N 15 BIW C8 C16 SING Y N 16 BIW C9 C10 SING N N 17 BIW C15 C10 SING N N 18 BIW C10 C11 SING N N 19 BIW C10 H10 SING N N 20 BIW C11 C12 SING N N 21 BIW C11 H11 SING N N 22 BIW C11 H11A SING N N 23 BIW C13 C12 SING N N 24 BIW C12 H12 SING N N 25 BIW C12 H12A SING N N 26 BIW C14 C13 SING N N 27 BIW C13 H13 SING N N 28 BIW C13 H13A SING N N 29 BIW C15 C14 SING N N 30 BIW C14 H14 SING N N 31 BIW C14 H14A SING N N 32 BIW C15 H15 SING N N 33 BIW C15 H15A SING N N 34 BIW C17 C16 SING Y N 35 BIW C16 C20 DOUB Y N 36 BIW C17 C18 DOUB Y N 37 BIW C17 H17 SING N N 38 BIW C18 O19 SING Y N 39 BIW C18 H18 SING N N 40 BIW C20 O19 SING Y N 41 BIW C20 H20 SING N N 42 BIW O23 C21 DOUB N N 43 BIW O22 C21 SING N N 44 BIW O22 HO22 SING N N 45 BIW C25 C24 SING N N 46 BIW C24 H24 SING N N 47 BIW C24 H24A SING N N 48 BIW O26 C25 DOUB N N 49 BIW N27 C25 SING N N 50 BIW C32 N27 SING N N 51 BIW N27 C28 SING N N 52 BIW C28 C29 SING N N 53 BIW C28 H28 SING N N 54 BIW C28 H28A SING N N 55 BIW C30 C29 SING N N 56 BIW C29 H29 SING N N 57 BIW C29 H29A SING N N 58 BIW C31 C30 SING N N 59 BIW C30 C33 SING N N 60 BIW C30 H30 SING N N 61 BIW C32 C31 SING N N 62 BIW C31 H31 SING N N 63 BIW C31 H31A SING N N 64 BIW C32 H32 SING N N 65 BIW C32 H32A SING N N 66 BIW O35 C33 DOUB N N 67 BIW C33 O34 SING N N 68 BIW O34 HO34 SING N N 69 # 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 BIW SMILES ACDLabs 12.01 "O=C(O)C5CCN(C(=O)Cn2c1c(ccc(C(=O)O)c1)c(c2c3ccoc3)C4CCCCC4)CC5" BIW SMILES_CANONICAL CACTVS 3.370 "OC(=O)C1CCN(CC1)C(=O)Cn2c3cc(ccc3c(C4CCCCC4)c2c5cocc5)C(O)=O" BIW SMILES CACTVS 3.370 "OC(=O)C1CCN(CC1)C(=O)Cn2c3cc(ccc3c(C4CCCCC4)c2c5cocc5)C(O)=O" BIW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1C(=O)O)n(c(c2C3CCCCC3)c4ccoc4)CC(=O)N5CCC(CC5)C(=O)O" BIW SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1C(=O)O)n(c(c2C3CCCCC3)c4ccoc4)CC(=O)N5CCC(CC5)C(=O)O" BIW InChI InChI 1.03 "InChI=1S/C27H30N2O6/c30-23(28-11-8-18(9-12-28)26(31)32)15-29-22-14-19(27(33)34)6-7-21(22)24(17-4-2-1-3-5-17)25(29)20-10-13-35-16-20/h6-7,10,13-14,16-18H,1-5,8-9,11-12,15H2,(H,31,32)(H,33,34)" BIW InChIKey InChI 1.03 AVHJWNFYNLONQR-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 BIW "SYSTEMATIC NAME" ACDLabs 12.01 "1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carboxylic acid" BIW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-[2-(4-carboxypiperidin-1-yl)-2-oxo-ethyl]-3-cyclohexyl-2-furan-3-yl-indole-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 BIW "Create component" 2010-05-07 RCSB BIW "Modify aromatic_flag" 2011-06-04 RCSB BIW "Modify descriptor" 2011-06-04 RCSB #