data_LSJ # _chem_comp.id LSJ _chem_comp.name "N-{3-[(1Z)-1-(10-methoxydibenzo[b,e]oxepin-11(6H)-ylidene)propyl]phenyl}methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H25 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-14 _chem_comp.pdbx_modified_date 2014-01-24 _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 435.535 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LSJ _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 4LSJ _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 LSJ C1 C1 C 0 1 N N N -23.887 40.626 -9.081 -3.911 1.786 1.130 C1 LSJ 1 LSJ O2 O2 O 0 1 N N N -22.994 39.787 -8.419 -3.970 0.477 1.634 O2 LSJ 2 LSJ C3 C3 C 0 1 Y N N -23.560 38.683 -7.881 -4.231 -0.565 0.820 C3 LSJ 3 LSJ C4 C4 C 0 1 Y N N -24.882 38.282 -7.870 -3.263 -0.994 -0.078 C4 LSJ 4 LSJ C5 C5 C 0 1 Y N N -25.206 37.108 -7.259 -3.516 -2.043 -0.955 C5 LSJ 5 LSJ C6 C6 C 0 1 Y N N -24.262 36.349 -6.639 -4.745 -2.676 -0.910 C6 LSJ 6 LSJ C7 C7 C 0 1 Y N N -22.972 36.770 -6.624 -5.706 -2.264 -0.002 C7 LSJ 7 LSJ C8 C8 C 0 1 Y N N -22.629 37.934 -7.242 -5.458 -1.213 0.862 C8 LSJ 8 LSJ C9 C9 C 0 1 N N N -25.954 38.957 -8.539 -1.953 -0.312 -0.035 C9 LSJ 9 LSJ C10 C10 C 0 1 N N N -27.092 39.354 -7.947 -0.834 -1.031 0.229 C10 LSJ 10 LSJ C11 C11 C 0 1 Y N N -28.138 39.974 -8.707 0.429 -0.341 0.532 C11 LSJ 11 LSJ C12 C12 C 0 1 Y N N -29.346 39.358 -8.751 0.478 0.620 1.548 C12 LSJ 12 LSJ C13 C13 C 0 1 Y N N -30.365 39.895 -9.472 1.664 1.265 1.830 C13 LSJ 13 LSJ C14 C14 C 0 1 Y N N -30.186 41.067 -10.147 2.808 0.965 1.113 C14 LSJ 14 LSJ C15 C15 C 0 1 Y N N -28.976 41.690 -10.096 2.771 0.012 0.101 C15 LSJ 15 LSJ C16 C16 C 0 1 Y N N -27.961 41.146 -9.374 1.587 -0.647 -0.189 C16 LSJ 16 LSJ N17 N17 N 0 1 N N N -28.749 42.932 -10.757 3.930 -0.286 -0.620 N17 LSJ 17 LSJ S18 S18 S 0 1 N N N -28.513 42.996 -12.403 5.366 -0.507 0.175 S18 LSJ 18 LSJ O19 O19 O 0 1 N N N -27.214 42.543 -12.678 6.304 -0.762 -0.861 O19 LSJ 19 LSJ O20 O20 O 0 1 N N N -29.628 42.380 -12.995 5.486 0.638 1.007 O20 LSJ 20 LSJ C21 C21 C 0 1 N N N -28.572 44.664 -12.796 5.104 -1.997 1.176 C21 LSJ 21 LSJ C22 C22 C 0 1 N N N -27.426 39.170 -6.512 -0.884 -2.537 0.211 C22 LSJ 22 LSJ C23 C23 C 0 1 N N N -27.820 40.445 -5.837 -0.437 -3.046 -1.161 C23 LSJ 23 LSJ C24 C24 C 0 1 Y N N -25.635 39.135 -9.932 -1.844 1.142 -0.274 C24 LSJ 24 LSJ C25 C25 C 0 1 Y N N -24.581 39.961 -10.196 -2.721 2.075 0.252 C25 LSJ 25 LSJ C26 C26 C 0 1 Y N N -24.192 40.169 -11.485 -2.515 3.423 -0.040 C26 LSJ 26 LSJ C27 C27 C 0 1 Y N N -24.827 39.536 -12.517 -1.467 3.835 -0.834 C27 LSJ 27 LSJ C28 C28 C 0 1 Y N N -25.864 38.699 -12.242 -0.591 2.907 -1.364 C28 LSJ 28 LSJ C29 C29 C 0 1 Y N N -26.268 38.502 -10.959 -0.774 1.566 -1.088 C29 LSJ 29 LSJ O30 O30 O 0 1 N N N -27.287 37.678 -10.690 0.083 0.648 -1.604 O30 LSJ 30 LSJ C31 C31 C 0 1 N N N -27.825 37.387 -11.930 1.147 1.142 -2.421 C31 LSJ 31 LSJ H1 H1 H 0 1 N N N -24.639 40.977 -8.359 -4.817 1.975 0.554 H1 LSJ 32 LSJ H1A H1A H 0 1 N N N -23.330 41.487 -9.478 -3.893 2.479 1.971 H1A LSJ 33 LSJ H5 H5 H 0 1 N N N -26.233 36.773 -7.267 -2.763 -2.360 -1.661 H5 LSJ 34 LSJ H6 H6 H 0 1 N N N -24.537 35.419 -6.163 -4.955 -3.493 -1.584 H6 LSJ 35 LSJ H7 H7 H 0 1 N N N -22.218 36.182 -6.122 -6.660 -2.768 0.031 H7 LSJ 36 LSJ H8 H8 H 0 1 N N N -21.601 38.265 -7.223 -6.214 -0.899 1.566 H8 LSJ 37 LSJ H12 H12 H 0 1 N N N -29.499 38.436 -8.210 -0.413 0.858 2.111 H12 LSJ 38 LSJ H13 H13 H 0 1 N N N -31.320 39.392 -9.511 1.700 2.007 2.614 H13 LSJ 39 LSJ H14 H14 H 0 1 N N N -30.997 41.497 -10.717 3.733 1.474 1.339 H14 LSJ 40 LSJ H16 H16 H 0 1 N N N -27.006 41.649 -9.330 1.558 -1.391 -0.971 H16 LSJ 41 LSJ HN17 HN17 H 0 0 N N N -29.543 43.508 -10.561 3.894 -0.364 -1.586 HN17 LSJ 42 LSJ H21 H21 H 0 1 N N N -28.423 44.792 -13.878 4.867 -2.837 0.524 H21 LSJ 43 LSJ H21A H21A H 0 0 N N N -29.552 45.073 -12.510 6.010 -2.219 1.740 H21A LSJ 44 LSJ H21B H21B H 0 0 N N N -27.779 45.197 -12.251 4.278 -1.829 1.868 H21B LSJ 45 LSJ H22 H22 H 0 1 N N N -28.262 38.459 -6.435 -0.220 -2.932 0.979 H22 LSJ 46 LSJ H22A H22A H 0 0 N N N -26.546 38.758 -5.997 -1.904 -2.869 0.407 H22A LSJ 47 LSJ H23 H23 H 0 1 N N N -28.054 40.244 -4.781 -0.429 -4.136 -1.159 H23 LSJ 48 LSJ H23A H23A H 0 0 N N N -26.990 41.164 -5.898 -1.128 -2.689 -1.924 H23A LSJ 49 LSJ H23B H23B H 0 0 N N N -28.706 40.865 -6.336 0.566 -2.675 -1.377 H23B LSJ 50 LSJ H26 H26 H 0 1 N N N -23.373 40.841 -11.694 -3.191 4.161 0.366 H26 LSJ 51 LSJ H27 H27 H 0 1 N N N -24.510 39.698 -13.537 -1.331 4.886 -1.043 H27 LSJ 52 LSJ H28 H28 H 0 1 N N N -26.369 38.188 -13.048 0.230 3.227 -1.989 H28 LSJ 53 LSJ H31 H31 H 0 1 N N N -28.680 36.706 -11.809 0.732 1.670 -3.279 H31 LSJ 54 LSJ H31A H31A H 0 0 N N N -28.162 38.317 -12.411 1.765 1.825 -1.839 H31A LSJ 55 LSJ H31B H31B H 0 0 N N N -27.060 36.906 -12.558 1.756 0.307 -2.768 H31B LSJ 56 # 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 LSJ C1 O2 SING N N 1 LSJ C1 C25 SING N N 2 LSJ O2 C3 SING N N 3 LSJ C3 C4 DOUB Y N 4 LSJ C3 C8 SING Y N 5 LSJ C4 C5 SING Y N 6 LSJ C4 C9 SING N N 7 LSJ C5 C6 DOUB Y N 8 LSJ C6 C7 SING Y N 9 LSJ C7 C8 DOUB Y N 10 LSJ C9 C10 DOUB N Z 11 LSJ C9 C24 SING N N 12 LSJ C10 C11 SING N N 13 LSJ C10 C22 SING N N 14 LSJ C11 C12 DOUB Y N 15 LSJ C11 C16 SING Y N 16 LSJ C12 C13 SING Y N 17 LSJ C13 C14 DOUB Y N 18 LSJ C14 C15 SING Y N 19 LSJ C15 C16 DOUB Y N 20 LSJ C15 N17 SING N N 21 LSJ N17 S18 SING N N 22 LSJ S18 O19 DOUB N N 23 LSJ S18 O20 DOUB N N 24 LSJ S18 C21 SING N N 25 LSJ C22 C23 SING N N 26 LSJ C24 C25 DOUB Y N 27 LSJ C24 C29 SING Y N 28 LSJ C25 C26 SING Y N 29 LSJ C26 C27 DOUB Y N 30 LSJ C27 C28 SING Y N 31 LSJ C28 C29 DOUB Y N 32 LSJ C29 O30 SING N N 33 LSJ O30 C31 SING N N 34 LSJ C1 H1 SING N N 35 LSJ C1 H1A SING N N 36 LSJ C5 H5 SING N N 37 LSJ C6 H6 SING N N 38 LSJ C7 H7 SING N N 39 LSJ C8 H8 SING N N 40 LSJ C12 H12 SING N N 41 LSJ C13 H13 SING N N 42 LSJ C14 H14 SING N N 43 LSJ C16 H16 SING N N 44 LSJ N17 HN17 SING N N 45 LSJ C21 H21 SING N N 46 LSJ C21 H21A SING N N 47 LSJ C21 H21B SING N N 48 LSJ C22 H22 SING N N 49 LSJ C22 H22A SING N N 50 LSJ C23 H23 SING N N 51 LSJ C23 H23A SING N N 52 LSJ C23 H23B SING N N 53 LSJ C26 H26 SING N N 54 LSJ C27 H27 SING N N 55 LSJ C28 H28 SING N N 56 LSJ C31 H31 SING N N 57 LSJ C31 H31A SING N N 58 LSJ C31 H31B SING N N 59 # 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 LSJ SMILES ACDLabs 12.01 "O=S(=O)(Nc1cccc(c1)/C(=C2/c4c(OCc3c2c(OC)ccc3)cccc4)CC)C" LSJ InChI InChI 1.03 "InChI=1S/C25H25NO4S/c1-4-20(17-9-7-11-19(15-17)26-31(3,27)28)25-21-12-5-6-13-22(21)30-16-18-10-8-14-23(29-2)24(18)25/h5-15,26H,4,16H2,1-3H3/b25-20-" LSJ InChIKey InChI 1.03 PHIKAOOZNGLKDI-QQTULTPQSA-N LSJ SMILES_CANONICAL CACTVS 3.370 "CCC(\c1cccc(N[S](C)(=O)=O)c1)=C2/c3ccccc3OCc4cccc(OC)c24" LSJ SMILES CACTVS 3.370 "CCC(c1cccc(N[S](C)(=O)=O)c1)=C2c3ccccc3OCc4cccc(OC)c24" LSJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC/C(=C/1\c2ccccc2OCc3c1c(ccc3)OC)/c4cccc(c4)NS(=O)(=O)C" LSJ SMILES "OpenEye OEToolkits" 1.7.6 "CCC(=C1c2ccccc2OCc3c1c(ccc3)OC)c4cccc(c4)NS(=O)(=O)C" # 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 LSJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-{3-[(1Z)-1-(10-methoxydibenzo[b,e]oxepin-11(6H)-ylidene)propyl]phenyl}methanesulfonamide" LSJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[3-[(1Z)-1-(10-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]phenyl]methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LSJ "Create component" 2013-08-14 RCSB LSJ "Initial release" 2014-01-29 RCSB #