data_INU # _chem_comp.id INU _chem_comp.name "N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-2-OXO-2H-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYLBENZENSULFONAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H29 N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 479.588 _chem_comp.one_letter_code ? _chem_comp.three_letter_code INU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 7UPJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 INU CA CA C 0 1 Y N N 12.963 24.100 5.373 -1.185 -0.522 2.367 CA INU 1 INU CA2 CA2 C 0 1 Y N N 12.594 22.844 5.947 -1.400 -0.762 3.729 CA2 INU 2 INU OA2 OA2 O 0 1 N N N 11.447 22.544 6.022 -2.539 -0.825 4.162 OA2 INU 3 INU OA3 OA3 O 0 1 Y N N 13.486 21.977 6.469 -0.357 -0.924 4.563 OA3 INU 4 INU CA4 CA4 C 0 1 Y N N 14.830 22.403 6.423 0.901 -0.865 4.116 CA4 INU 5 INU CA5 CA5 C 0 1 Y N N 15.271 23.623 5.889 1.170 -0.633 2.812 CA5 INU 6 INU CA6 CA6 C 0 1 Y N N 14.312 24.482 5.355 0.115 -0.453 1.897 CA6 INU 7 INU OA6 OA6 O 0 1 N N N 14.725 25.675 4.830 0.367 -0.223 0.586 OA6 INU 8 INU CB1 CB1 C 0 1 Y N N 11.272 25.856 5.936 -1.859 0.237 0.125 CB1 INU 9 INU CB2 CB2 C 0 1 Y N N 12.082 26.440 6.943 -1.388 1.537 0.081 CB2 INU 10 INU CB3 CB3 C 0 1 Y N N 11.487 27.246 7.930 -0.938 2.073 -1.110 CB3 INU 11 INU CB4 CB4 C 0 1 Y N N 10.110 27.495 7.953 -0.956 1.311 -2.262 CB4 INU 12 INU CB5 CB5 C 0 1 Y N N 9.280 26.926 6.950 -1.428 0.005 -2.222 CB5 INU 13 INU CB6 CB6 C 0 1 Y N N 9.872 26.100 5.949 -1.875 -0.531 -1.021 CB6 INU 14 INU CG1 CG1 C 0 1 N N R 11.910 25.051 4.833 -2.349 -0.342 1.427 CG1 INU 15 INU CG2 CG2 C 0 1 N N N 10.934 24.388 3.837 -3.370 0.608 2.056 CG2 INU 16 INU CG3 CG3 C 0 1 N N N 11.362 24.270 2.383 -4.633 0.921 1.252 CG3 INU 17 INU CG4 CG4 C 0 1 N N N 10.215 25.197 2.775 -4.715 0.017 2.484 CG4 INU 18 INU CD1 CD1 C 0 1 N N N 15.768 21.383 7.050 2.075 -1.071 5.035 CD1 INU 19 INU CD2 CD2 C 0 1 N N N 15.978 21.556 8.539 2.646 0.227 5.527 CD2 INU 20 INU CD3 CD3 C 0 1 N N N 16.214 22.987 8.994 3.552 1.003 4.593 CD3 INU 21 INU CD4 CD4 C 0 1 N N N 17.492 23.659 8.442 2.727 1.687 3.488 CD4 INU 22 INU CD5 CD5 C 0 1 N N N 17.302 24.628 7.252 2.978 0.916 2.165 CD5 INU 23 INU CD6 CD6 C 0 1 N N N 16.737 24.009 5.909 2.608 -0.551 2.375 CD6 INU 24 INU N N N 0 1 N N N 7.891 27.277 6.908 -1.448 -0.767 -3.385 N INU 25 INU S S S 0 1 N N N 7.503 28.678 6.093 -0.591 -0.282 -4.716 S INU 26 INU O1 O1 O 0 1 N N N 6.159 28.970 6.543 -0.691 -1.349 -5.649 O1 INU 27 INU O2 O2 O 0 1 N N N 8.511 29.640 6.439 -0.983 1.061 -4.959 O2 INU 28 INU CE1 CE1 C 0 1 Y N N 7.484 28.220 4.412 1.106 -0.209 -4.253 CE1 INU 29 INU CE2 CE2 C 0 1 Y N N 6.397 27.430 3.937 1.880 -1.354 -4.281 CE2 INU 30 INU CE3 CE3 C 0 1 Y N N 6.368 27.032 2.604 3.212 -1.297 -3.918 CE3 INU 31 INU CE4 CE4 C 0 1 Y N N 7.407 27.408 1.726 3.771 -0.095 -3.525 CE4 INU 32 INU CE5 CE5 C 0 1 Y N N 8.489 28.186 2.189 2.997 1.049 -3.498 CE5 INU 33 INU CE6 CE6 C 0 1 Y N N 8.539 28.596 3.528 1.666 0.993 -3.866 CE6 INU 34 INU HO6 HO6 H 0 1 N N N 15.639 25.933 4.817 1.328 -0.215 0.484 HO6 INU 35 INU HB2 HB2 H 0 1 N N N 13.171 26.267 6.958 -1.373 2.135 0.981 HB2 INU 36 INU HB3 HB3 H 0 1 N N N 12.121 27.697 8.711 -0.572 3.088 -1.141 HB3 INU 37 INU HB4 HB4 H 0 1 N N N 9.685 28.129 8.749 -0.605 1.730 -3.193 HB4 INU 38 INU HB6 HB6 H 0 1 N N N 9.236 25.642 5.172 -2.242 -1.546 -0.986 HB6 INU 39 INU HG1 HG1 H 0 1 N N N 12.431 25.802 4.195 -2.818 -1.308 1.241 HG1 INU 40 INU HG2 HG2 H 0 1 N N N 10.587 23.690 4.634 -2.953 1.407 2.669 HG2 INU 41 INU HG31 1HG3 H 0 0 N N N 12.322 24.390 1.829 -5.047 1.925 1.336 HG31 INU 42 INU HG32 2HG3 H 0 0 N N N 11.488 23.429 1.661 -4.737 0.449 0.274 HG32 INU 43 INU HG41 1HG4 H 0 0 N N N 9.152 25.314 2.457 -4.872 -1.047 2.317 HG41 INU 44 INU HG42 2HG4 H 0 0 N N N 9.988 26.278 2.625 -5.183 0.427 3.379 HG42 INU 45 INU HD11 1HD1 H 0 0 N N N 15.422 20.347 6.824 1.755 -1.662 5.892 HD11 INU 46 INU HD12 2HD1 H 0 0 N N N 16.747 21.377 6.517 2.853 -1.618 4.503 HD12 INU 47 INU HD21 1HD2 H 0 0 N N N 15.125 21.109 9.102 3.208 0.018 6.438 HD21 INU 48 INU HD22 2HD2 H 0 0 N N N 16.808 20.899 8.889 1.813 0.876 5.798 HD22 INU 49 INU HD31 1HD3 H 0 0 N N N 15.322 23.613 8.760 4.269 0.321 4.138 HD31 INU 50 INU HD32 2HD3 H 0 0 N N N 16.205 23.039 10.107 4.091 1.761 5.162 HD32 INU 51 INU HD41 1HD4 H 0 0 N N N 18.028 24.180 9.268 3.045 2.723 3.377 HD41 INU 52 INU HD42 2HD4 H 0 0 N N N 18.241 22.877 8.174 1.667 1.650 3.742 HD42 INU 53 INU HD51 1HD5 H 0 0 N N N 16.660 25.483 7.566 4.030 0.993 1.891 HD51 INU 54 INU HD52 2HD5 H 0 0 N N N 18.261 25.156 7.044 2.360 1.339 1.373 HD52 INU 55 INU HD61 1HD6 H 0 0 N N N 17.356 23.129 5.616 3.249 -0.983 3.144 HD61 INU 56 INU HD62 2HD6 H 0 0 N N N 16.949 24.702 5.062 2.738 -1.098 1.440 HD62 INU 57 INU HN HN H 0 1 N N N 7.518 27.317 7.856 -1.963 -1.589 -3.412 HN INU 58 INU HE2 HE2 H 0 1 N N N 5.573 27.125 4.604 1.444 -2.294 -4.588 HE2 INU 59 INU HE3 HE3 H 0 1 N N N 5.523 26.420 2.244 3.817 -2.192 -3.939 HE3 INU 60 INU HE4 HE4 H 0 1 N N N 7.373 27.091 0.670 4.812 -0.051 -3.241 HE4 INU 61 INU HE5 HE5 H 0 1 N N N 9.300 28.475 1.500 3.433 1.988 -3.191 HE5 INU 62 INU HE6 HE6 H 0 1 N N N 9.391 29.202 3.878 1.061 1.888 -3.844 HE6 INU 63 # 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 INU CA CA2 SING Y N 1 INU CA CA6 DOUB Y N 2 INU CA CG1 SING N N 3 INU CA2 OA2 DOUB N N 4 INU CA2 OA3 SING Y N 5 INU OA3 CA4 SING Y N 6 INU CA4 CA5 DOUB Y N 7 INU CA4 CD1 SING N N 8 INU CA5 CA6 SING Y N 9 INU CA5 CD6 SING N N 10 INU CA6 OA6 SING N N 11 INU OA6 HO6 SING N N 12 INU CB1 CB2 DOUB Y N 13 INU CB1 CB6 SING Y N 14 INU CB1 CG1 SING N N 15 INU CB2 CB3 SING Y N 16 INU CB2 HB2 SING N N 17 INU CB3 CB4 DOUB Y N 18 INU CB3 HB3 SING N N 19 INU CB4 CB5 SING Y N 20 INU CB4 HB4 SING N N 21 INU CB5 CB6 DOUB Y N 22 INU CB5 N SING N N 23 INU CB6 HB6 SING N N 24 INU CG1 CG2 SING N N 25 INU CG1 HG1 SING N N 26 INU CG2 CG3 SING N N 27 INU CG2 CG4 SING N N 28 INU CG2 HG2 SING N N 29 INU CG3 CG4 SING N N 30 INU CG3 HG31 SING N N 31 INU CG3 HG32 SING N N 32 INU CG4 HG41 SING N N 33 INU CG4 HG42 SING N N 34 INU CD1 CD2 SING N N 35 INU CD1 HD11 SING N N 36 INU CD1 HD12 SING N N 37 INU CD2 CD3 SING N N 38 INU CD2 HD21 SING N N 39 INU CD2 HD22 SING N N 40 INU CD3 CD4 SING N N 41 INU CD3 HD31 SING N N 42 INU CD3 HD32 SING N N 43 INU CD4 CD5 SING N N 44 INU CD4 HD41 SING N N 45 INU CD4 HD42 SING N N 46 INU CD5 CD6 SING N N 47 INU CD5 HD51 SING N N 48 INU CD5 HD52 SING N N 49 INU CD6 HD61 SING N N 50 INU CD6 HD62 SING N N 51 INU N S SING N N 52 INU N HN SING N N 53 INU S O1 DOUB N N 54 INU S O2 DOUB N N 55 INU S CE1 SING N N 56 INU CE1 CE2 DOUB Y N 57 INU CE1 CE6 SING Y N 58 INU CE2 CE3 SING Y N 59 INU CE2 HE2 SING N N 60 INU CE3 CE4 DOUB Y N 61 INU CE3 HE3 SING N N 62 INU CE4 CE5 SING Y N 63 INU CE4 HE4 SING N N 64 INU CE5 CE6 DOUB Y N 65 INU CE5 HE5 SING N N 66 INU CE6 HE6 SING N N 67 # 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 INU SMILES ACDLabs 10.04 "O=S(=O)(c1ccccc1)Nc2cccc(c2)C(C3=C(O)C4=C(OC3=O)CCCCCC4)C5CC5" INU SMILES_CANONICAL CACTVS 3.341 "OC1=C([C@@H](C2CC2)c3cccc(N[S](=O)(=O)c4ccccc4)c3)C(=O)OC5=C1CCCCCC5" INU SMILES CACTVS 3.341 "OC1=C([CH](C2CC2)c3cccc(N[S](=O)(=O)c4ccccc4)c3)C(=O)OC5=C1CCCCCC5" INU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)[C@H](C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O" INU SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C(C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O" INU InChI InChI 1.03 "InChI=1S/C27H29NO5S/c29-26-22-13-6-1-2-7-14-23(22)33-27(30)25(26)24(18-15-16-18)19-9-8-10-20(17-19)28-34(31,32)21-11-4-3-5-12-21/h3-5,8-12,17-18,24,28-29H,1-2,6-7,13-16H2/t24-/m0/s1" INU InChIKey InChI 1.03 GDRNWAKVNIROCG-DEOSSOPVSA-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 INU "SYSTEMATIC NAME" ACDLabs 10.04 "N-{3-[(S)-cyclopropyl(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]pyran-3-yl)methyl]phenyl}benzenesulfonamide" INU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[3-[(S)-cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[e]pyran-3-yl)methyl]phenyl]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site INU "Create component" 1999-07-08 EBI INU "Modify descriptor" 2011-06-04 RCSB #