data_NNE # _chem_comp.id NNE _chem_comp.name "N,N'-(butane-1,4-diyl)bis{2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide}" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H32 Cl4 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-19 _chem_comp.pdbx_modified_date 2017-11-03 _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 658.397 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NNE _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 5HWL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 NNE CAM C1 C 0 1 N N N 18.150 -7.946 14.942 13.902 -1.758 -0.878 CAM NNE 1 NNE CAK C2 C 0 1 N N N 16.728 -7.610 14.565 12.634 -1.352 -0.908 CAK NNE 2 NNE CAL C3 C 0 1 N N N 16.395 -8.227 13.216 12.016 -0.906 -2.208 CAL NNE 3 NNE CAN C4 C 0 1 N N N 16.815 -7.378 12.105 11.293 -2.085 -2.862 CAN NNE 4 NNE CAJ C5 C 0 1 N N N 15.789 -8.169 15.555 11.836 -1.341 0.327 CAJ NNE 5 NNE OAA O1 O 0 1 N N N 15.316 -9.264 15.446 12.303 -1.792 1.356 OAA NNE 6 NNE CAD C6 C 0 1 Y N N 15.486 -7.375 16.663 10.471 -0.782 0.318 CAD NNE 7 NNE CAI C7 C 0 1 Y N N 14.646 -6.336 16.651 10.280 0.604 0.294 CAI NNE 8 NNE CL1 CL1 CL 0 0 N N N 13.954 -5.971 15.308 11.649 1.671 0.275 CL1 NNE 9 NNE CAH C8 C 0 1 Y N N 14.403 -5.673 17.858 9.001 1.121 0.286 CAH NNE 10 NNE CL2 CL2 CL 0 0 N N N 13.467 -4.411 17.842 8.760 2.840 0.256 CL2 NNE 11 NNE CAE C9 C 0 1 Y N N 16.051 -7.781 17.844 9.364 -1.637 0.328 CAE NNE 12 NNE CAF C10 C 0 1 Y N N 15.819 -7.122 19.017 8.091 -1.112 0.319 CAF NNE 13 NNE CAG C11 C 0 1 Y N N 14.956 -6.064 19.045 7.904 0.266 0.300 CAG NNE 14 NNE OAW O2 O 0 1 N N N 14.696 -5.346 20.176 6.647 0.778 0.291 OAW NNE 15 NNE CAT C12 C 0 1 N N N 15.153 -5.842 21.445 5.566 -0.156 0.307 CAT NNE 16 NNE CAU C13 C 0 1 N N N 14.309 -5.360 22.593 4.257 0.590 0.294 CAU NNE 17 NNE OBA O3 O 0 1 N N N 14.198 -5.952 23.605 4.251 1.803 0.273 OBA NNE 18 NNE NAV N1 N 0 1 N N N 13.798 -4.185 22.353 3.093 -0.090 0.306 NAV NNE 19 NNE CAX C14 C 0 1 N N N 13.026 -3.491 23.333 1.821 0.636 0.293 CAX NNE 20 NNE CAY C15 C 0 1 N N N 11.590 -3.692 23.284 0.663 -0.365 0.310 CAY NNE 21 NNE CAS C16 C 0 1 N N N 11.178 -2.880 22.199 -0.666 0.393 0.297 CAS NNE 22 NNE CAR C17 C 0 1 N N N 9.810 -3.240 21.687 -1.823 -0.607 0.314 CAR NNE 23 NNE NAQ N2 N 0 1 N N N 8.782 -3.495 22.681 -3.096 0.118 0.301 NAQ NNE 24 NNE CAP C18 C 0 1 N N N 7.790 -4.314 22.443 -4.260 -0.562 0.312 CAP NNE 25 NNE OAZ O4 O 0 1 N N N 7.701 -4.884 21.422 -4.253 -1.774 0.333 OAZ NNE 26 NNE CAO C19 C 0 1 N N N 6.731 -4.493 23.581 -5.569 0.185 0.299 CAO NNE 27 NNE OBH O5 O 0 1 N N N 7.324 -4.262 24.838 -6.650 -0.749 0.315 OBH NNE 28 NNE CBE C20 C 0 1 Y N N 6.834 -4.905 25.939 -7.907 -0.237 0.306 CBE NNE 29 NNE CBD C21 C 0 1 Y N N 7.484 -4.748 27.140 -9.003 -1.092 0.326 CBD NNE 30 NNE CL3 CL3 CL 0 0 N N N 8.879 -3.820 27.125 -8.763 -2.811 0.364 CL3 NNE 31 NNE CBC C22 C 0 1 Y N N 7.049 -5.365 28.310 -10.282 -0.575 0.317 CBC NNE 32 NNE CL4 CL4 CL 0 0 N N N 7.901 -5.185 29.716 -11.652 -1.642 0.343 CL4 NNE 33 NNE CBF C23 C 0 1 Y N N 5.715 -5.711 25.939 -8.094 1.140 0.283 CBF NNE 34 NNE CBG C24 C 0 1 Y N N 5.263 -6.333 27.112 -9.366 1.665 0.273 CBG NNE 35 NNE CBB C25 C 0 1 Y N N 5.938 -6.192 28.300 -10.474 0.811 0.288 CBB NNE 36 NNE CBI C26 C 0 1 N N N 5.488 -6.837 29.429 -11.839 1.369 0.278 CBI NNE 37 NNE OBL O6 O 0 1 N N N 5.556 -8.057 29.543 -12.304 1.857 1.291 OBL NNE 38 NNE CBJ C27 C 0 1 N N N 4.847 -5.998 30.438 -12.638 1.336 -0.956 CBJ NNE 39 NNE CBK C28 C 0 1 N N N 5.046 -6.676 31.772 -12.097 0.654 -2.186 CBK NNE 40 NNE CBN C29 C 0 1 N N N 4.611 -5.953 32.952 -11.229 1.637 -2.974 CBN NNE 41 NNE CBM C30 C 0 1 N N N 3.414 -5.998 30.062 -13.839 1.909 -0.987 CBM NNE 42 NNE H1 H1 H 0 1 N N N 18.351 -8.522 15.833 14.487 -1.766 -1.786 H1 NNE 43 NNE H2 H2 H 0 1 N N N 18.967 -7.611 14.320 14.346 -2.074 0.054 H2 NNE 44 NNE H5 H5 H 0 1 N N N 15.307 -8.379 13.154 11.303 -0.104 -2.015 H5 NNE 45 NNE H6 H6 H 0 1 N N N 16.906 -9.197 13.134 12.797 -0.543 -2.876 H6 NNE 46 NNE H7 H7 H 0 1 N N N 16.554 -7.863 11.153 10.512 -2.448 -2.194 H7 NNE 47 NNE H8 H8 H 0 1 N N N 16.304 -6.406 12.173 10.847 -1.762 -3.802 H8 NNE 48 NNE H9 H9 H 0 1 N N N 17.903 -7.224 12.152 12.007 -2.887 -3.055 H9 NNE 49 NNE H10 H10 H 0 1 N N N 16.698 -8.646 17.847 9.507 -2.707 0.342 H10 NNE 50 NNE H11 H11 H 0 1 N N N 16.317 -7.437 19.922 7.236 -1.772 0.326 H11 NNE 51 NNE H12 H12 H 0 1 N N N 15.125 -6.941 21.424 5.627 -0.798 -0.572 H12 NNE 52 NNE H13 H13 H 0 1 N N N 16.188 -5.505 21.603 5.627 -0.767 1.208 H13 NNE 53 NNE H14 H14 H 0 1 N N N 13.950 -3.760 21.461 3.099 -1.060 0.322 H14 NNE 54 NNE H15 H15 H 0 1 N N N 13.375 -3.814 24.325 1.760 1.277 1.172 H15 NNE 55 NNE H16 H16 H 0 1 N N N 13.218 -2.415 23.209 1.760 1.247 -0.608 H16 NNE 56 NNE H17 H17 H 0 1 N N N 11.115 -3.366 24.221 0.725 -1.006 -0.569 H17 NNE 57 NNE H18 H18 H 0 1 N N N 11.347 -4.749 23.098 0.724 -0.976 1.210 H18 NNE 58 NNE H19 H19 H 0 1 N N N 11.902 -2.996 21.379 -0.727 1.035 1.176 H19 NNE 59 NNE H20 H20 H 0 1 N N N 11.164 -1.831 22.530 -0.727 1.004 -0.604 H20 NNE 60 NNE H21 H21 H 0 1 N N N 9.462 -2.409 21.055 -1.762 -1.249 -0.566 H21 NNE 61 NNE H22 H22 H 0 1 N N N 9.913 -4.148 21.075 -1.763 -1.218 1.214 H22 NNE 62 NNE H23 H23 H 0 1 N N N 8.834 -3.034 23.567 -3.101 1.088 0.284 H23 NNE 63 NNE H24 H24 H 0 1 N N N 5.910 -3.777 23.429 -5.630 0.826 1.179 H24 NNE 64 NNE H25 H25 H 0 1 N N N 6.334 -5.518 23.550 -5.630 0.796 -0.601 H25 NNE 65 NNE H26 H26 H 0 1 N N N 5.175 -5.867 25.016 -7.239 1.800 0.272 H26 NNE 66 NNE H27 H27 H 0 1 N N N 4.367 -6.935 27.081 -9.510 2.735 0.255 H27 NNE 67 NNE H29 H29 H 0 1 N N N 4.496 -7.628 31.745 -11.495 -0.205 -1.890 H29 NNE 68 NNE H30 H30 H 0 1 N N N 6.122 -6.877 31.884 -12.925 0.319 -2.810 H30 NNE 69 NNE H31 H31 H 0 1 N N N 4.813 -6.557 33.848 -11.831 2.496 -3.270 H31 NNE 70 NNE H32 H32 H 0 1 N N N 5.158 -5.001 33.021 -10.400 1.971 -2.350 H32 NNE 71 NNE H33 H33 H 0 1 N N N 3.532 -5.752 32.882 -10.838 1.143 -3.864 H33 NNE 72 NNE H34 H34 H 0 1 N N N 2.683 -6.447 30.719 -14.426 1.885 -1.893 H34 NNE 73 NNE H35 H35 H 0 1 N N N 3.100 -5.549 29.131 -14.227 2.398 -0.105 H35 NNE 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 NNE CAN CAL SING N N 1 NNE CAL CAK SING N N 2 NNE CAK CAM DOUB N N 3 NNE CAK CAJ SING N N 4 NNE CL1 CAI SING N N 5 NNE OAA CAJ DOUB N N 6 NNE CAJ CAD SING N N 7 NNE CAI CAD DOUB Y N 8 NNE CAI CAH SING Y N 9 NNE CAD CAE SING Y N 10 NNE CL2 CAH SING N N 11 NNE CAE CAF DOUB Y N 12 NNE CAH CAG DOUB Y N 13 NNE CAF CAG SING Y N 14 NNE CAG OAW SING N N 15 NNE OAW CAT SING N N 16 NNE OAZ CAP DOUB N N 17 NNE CAT CAU SING N N 18 NNE CAR CAS SING N N 19 NNE CAR NAQ SING N N 20 NNE CAS CAY SING N N 21 NNE NAV CAU SING N N 22 NNE NAV CAX SING N N 23 NNE CAP NAQ SING N N 24 NNE CAP CAO SING N N 25 NNE CAU OBA DOUB N N 26 NNE CAY CAX SING N N 27 NNE CAO OBH SING N N 28 NNE OBH CBE SING N N 29 NNE CBE CBF DOUB Y N 30 NNE CBE CBD SING Y N 31 NNE CBF CBG SING Y N 32 NNE CBG CBB DOUB Y N 33 NNE CL3 CBD SING N N 34 NNE CBD CBC DOUB Y N 35 NNE CBB CBC SING Y N 36 NNE CBB CBI SING N N 37 NNE CBC CL4 SING N N 38 NNE CBI OBL DOUB N N 39 NNE CBI CBJ SING N N 40 NNE CBM CBJ DOUB N N 41 NNE CBJ CBK SING N N 42 NNE CBK CBN SING N N 43 NNE CAM H1 SING N N 44 NNE CAM H2 SING N N 45 NNE CAL H5 SING N N 46 NNE CAL H6 SING N N 47 NNE CAN H7 SING N N 48 NNE CAN H8 SING N N 49 NNE CAN H9 SING N N 50 NNE CAE H10 SING N N 51 NNE CAF H11 SING N N 52 NNE CAT H12 SING N N 53 NNE CAT H13 SING N N 54 NNE NAV H14 SING N N 55 NNE CAX H15 SING N N 56 NNE CAX H16 SING N N 57 NNE CAY H17 SING N N 58 NNE CAY H18 SING N N 59 NNE CAS H19 SING N N 60 NNE CAS H20 SING N N 61 NNE CAR H21 SING N N 62 NNE CAR H22 SING N N 63 NNE NAQ H23 SING N N 64 NNE CAO H24 SING N N 65 NNE CAO H25 SING N N 66 NNE CBF H26 SING N N 67 NNE CBG H27 SING N N 68 NNE CBK H29 SING N N 69 NNE CBK H30 SING N N 70 NNE CBN H31 SING N N 71 NNE CBN H32 SING N N 72 NNE CBN H33 SING N N 73 NNE CBM H34 SING N N 74 NNE CBM H35 SING N N 75 # 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 NNE SMILES ACDLabs 12.01 "C=C(/C(c1ccc(c(c1Cl)Cl)OCC(=O)NCCCCNC(COc2ccc(c(c2Cl)Cl)C(=O)/C(CC)=C)=O)=O)CC" NNE InChI InChI 1.03 "InChI=1S/C30H32Cl4N2O6/c1-5-17(3)29(39)19-9-11-21(27(33)25(19)31)41-15-23(37)35-13-7-8-14-36-24(38)16-42-22-12-10-20(26(32)28(22)34)30(40)18(4)6-2/h9-12H,3-8,13-16H2,1-2H3,(H,35,37)(H,36,38)" NNE InChIKey InChI 1.03 DJUYDJABFNZJNL-UHFFFAOYSA-N NNE SMILES_CANONICAL CACTVS 3.385 "CCC(=C)C(=O)c1ccc(OCC(=O)NCCCCNC(=O)COc2ccc(c(Cl)c2Cl)C(=O)C(=C)CC)c(Cl)c1Cl" NNE SMILES CACTVS 3.385 "CCC(=C)C(=O)c1ccc(OCC(=O)NCCCCNC(=O)COc2ccc(c(Cl)c2Cl)C(=O)C(=C)CC)c(Cl)c1Cl" NNE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)NCCCCNC(=O)COc2ccc(c(c2Cl)Cl)C(=O)C(=C)CC" NNE SMILES "OpenEye OEToolkits" 2.0.5 "CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)NCCCCNC(=O)COc2ccc(c(c2Cl)Cl)C(=O)C(=C)CC" # 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 NNE "SYSTEMATIC NAME" ACDLabs 12.01 "N,N'-(butane-1,4-diyl)bis{2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide}" NNE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2-[2,3-bis(chloranyl)-4-(2-methylidenebutanoyl)phenoxy]-~{N}-[4-[2-[2,3-bis(chloranyl)-4-(2-methylidenebutanoyl)phenoxy]ethanoylamino]butyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NNE "Create component" 2016-08-19 PDBJ NNE "Initial release" 2017-11-08 RCSB #