data_K84 # _chem_comp.id K84 _chem_comp.name "(9Z)-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H37 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-20 _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 411.580 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K84 _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 3K84 _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 K84 C21 C21 C 0 1 N N N -45.251 -4.450 -2.279 5.320 3.349 -0.393 C21 K84 1 K84 C22 C22 C 0 1 N N N -45.528 -4.556 -3.641 6.399 3.066 0.294 C22 K84 2 K84 C23 C23 C 0 1 N N N -46.511 -5.310 -4.262 6.722 1.634 0.634 C23 K84 3 K84 C24 C24 C 0 1 N N N -46.086 -5.512 -5.723 8.143 1.308 0.168 C24 K84 4 K84 C25 C25 C 0 1 N N N -47.112 -6.307 -6.527 8.471 -0.146 0.512 C25 K84 5 K84 C26 C26 C 0 1 N N N -47.339 -7.677 -5.894 9.891 -0.473 0.046 C26 K84 6 K84 C27 C27 C 0 1 N N N -48.350 -8.498 -6.694 10.220 -1.927 0.391 C27 K84 7 K84 C28 C28 C 0 1 N N N -48.594 -9.850 -6.018 11.640 -2.253 -0.075 C28 K84 8 K84 C29 C29 C 0 1 N N N -47.315 -10.683 -5.884 11.969 -3.707 0.269 C29 K84 9 K84 C30 C30 C 0 1 N N N -46.690 -10.995 -7.244 13.389 -4.033 -0.197 C30 K84 10 K84 OAA OAA O 0 1 N N N -52.254 1.297 -1.272 -4.440 1.892 0.604 OAA K84 11 K84 CAD CAD C 0 1 Y N N -46.722 6.741 -3.622 -11.598 -1.326 0.393 CAD K84 12 K84 CAG CAG C 0 1 Y N N -46.557 5.362 -3.613 -10.891 -2.371 -0.184 CAG K84 13 K84 CAH CAH C 0 1 Y N N -47.798 7.302 -2.946 -10.922 -0.181 0.781 CAH K84 14 K84 CAK CAK C 0 1 Y N N -47.476 4.577 -2.926 -9.524 -2.231 -0.352 CAK K84 15 K84 NAL NAL N 0 1 Y N N -50.446 4.963 -0.775 -6.621 -1.766 -0.635 NAL K84 16 K84 CAM CAM C 0 1 N N N -48.631 -2.390 -0.300 0.512 2.086 -0.141 CAM K84 17 K84 CAN CAN C 0 1 N N N -49.915 -2.092 -1.062 -0.507 0.987 -0.452 CAN K84 18 K84 CAO CAO C 0 1 N N N -47.897 -3.491 -1.088 1.905 1.627 -0.576 CAO K84 19 K84 CAP CAP C 0 1 N N N -50.821 -0.951 -0.586 -1.900 1.446 -0.018 CAP K84 20 K84 CAQ CAQ C 0 1 N N N -46.662 -4.012 -0.355 2.924 2.725 -0.265 CAQ K84 21 K84 CAR CAR C 0 1 N N N -50.146 0.413 -0.738 -2.919 0.347 -0.329 CAR K84 22 K84 NAS NAS N 0 1 Y N N -48.648 6.534 -2.289 -9.622 -0.073 0.611 NAS K84 23 K84 NAT NAT N 0 1 Y N N -51.111 4.040 -0.291 -5.427 -1.287 -0.625 NAT K84 24 K84 OAU OAU O 0 1 Y N N -49.545 3.117 -1.532 -6.725 0.192 0.241 OAU K84 25 K84 CAV CAV C 0 1 N N N -45.845 -5.039 -1.164 4.317 2.267 -0.700 CAV K84 26 K84 CAW CAW C 0 1 Y N N -48.535 5.199 -2.273 -8.908 -1.050 0.062 CAW K84 27 K84 CAX CAX C 0 1 Y N N -49.489 4.475 -1.565 -7.450 -0.884 -0.109 CAX K84 28 K84 CAY CAY C 0 1 Y N N -50.595 2.885 -0.698 -5.446 -0.082 -0.093 CAY K84 29 K84 CAZ CAZ C 0 1 N N N -51.159 1.500 -0.391 -4.291 0.799 0.100 CAZ K84 30 K84 H21 H21 H 0 1 N N N -44.427 -3.792 -2.045 5.148 4.358 -0.737 H21 K84 31 K84 H22 H22 H 0 1 N N N -44.895 -3.976 -4.296 7.056 3.859 0.618 H22 K84 32 K84 H23 H23 H 0 1 N N N -46.615 -6.283 -3.760 6.652 1.491 1.712 H23 K84 33 K84 H23A H23A H 0 0 N N N -47.476 -4.784 -4.218 6.015 0.973 0.133 H23A K84 34 K84 H24 H24 H 0 1 N N N -45.967 -4.524 -6.191 8.213 1.450 -0.911 H24 K84 35 K84 H24A H24A H 0 0 N N N -45.133 -6.061 -5.736 8.850 1.969 0.669 H24A K84 36 K84 H25 H25 H 0 1 N N N -48.063 -5.755 -6.544 8.401 -0.289 1.591 H25 K84 37 K84 H25A H25A H 0 0 N N N -46.741 -6.441 -7.554 7.764 -0.807 0.012 H25A K84 38 K84 H26 H26 H 0 1 N N N -46.382 -8.219 -5.867 9.962 -0.330 -1.032 H26 K84 39 K84 H26A H26A H 0 0 N N N -47.723 -7.538 -4.873 10.599 0.188 0.547 H26A K84 40 K84 H27 H27 H 0 1 N N N -49.300 -7.946 -6.750 10.150 -2.069 1.469 H27 K84 41 K84 H27A H27A H 0 0 N N N -47.957 -8.667 -7.707 9.512 -2.588 -0.110 H27A K84 42 K84 H28 H28 H 0 1 N N N -48.997 -9.667 -5.011 11.710 -2.110 -1.154 H28 K84 43 K84 H28A H28A H 0 0 N N N -49.316 -10.417 -6.625 12.348 -1.592 0.426 H28A K84 44 K84 H29 H29 H 0 1 N N N -46.587 -10.116 -5.284 11.898 -3.850 1.348 H29 K84 45 K84 H29A H29A H 0 0 N N N -47.564 -11.631 -5.385 11.261 -4.368 -0.231 H29A K84 46 K84 H30 H30 H 0 1 N N N -45.778 -11.592 -7.100 13.459 -3.891 -1.275 H30 K84 47 K84 H30A H30A H 0 0 N N N -47.407 -11.562 -7.855 14.097 -3.372 0.304 H30A K84 48 K84 H30B H30B H 0 0 N N N -46.436 -10.055 -7.755 13.623 -5.069 0.049 H30B K84 49 K84 HAD HAD H 0 1 N N N -46.021 7.371 -4.149 -12.666 -1.403 0.534 HAD K84 50 K84 HAG HAG H 0 1 N N N -45.727 4.906 -4.132 -11.396 -3.274 -0.494 HAG K84 51 K84 HAH HAH H 0 1 N N N -47.940 8.373 -2.958 -11.470 0.634 1.230 HAH K84 52 K84 HAK HAK H 0 1 N N N -47.369 3.503 -2.900 -8.943 -3.025 -0.797 HAK K84 53 K84 HAM HAM H 0 1 N N N -48.007 -1.487 -0.230 0.243 2.994 -0.681 HAM K84 54 K84 HAMA HAMA H 0 0 N N N -48.860 -2.735 0.719 0.513 2.287 0.930 HAMA K84 55 K84 HAN HAN H 0 1 N N N -49.613 -1.840 -2.089 -0.508 0.786 -1.524 HAN K84 56 K84 HANA HANA H 0 0 N N N -50.522 -3.008 -1.016 -0.238 0.079 0.087 HANA K84 57 K84 HAO HAO H 0 1 N N N -48.591 -4.331 -1.242 2.174 0.719 -0.036 HAO K84 58 K84 HAOA HAOA H 0 0 N N N -47.578 -3.074 -2.055 1.903 1.426 -1.647 HAOA K84 59 K84 HAP HAP H 0 1 N N N -51.742 -0.958 -1.188 -1.899 1.647 1.054 HAP K84 60 K84 HAPA HAPA H 0 0 N N N -51.059 -1.110 0.476 -2.169 2.354 -0.558 HAPA K84 61 K84 HAQ HAQ H 0 1 N N N -46.009 -3.154 -0.135 2.655 3.633 -0.805 HAQ K84 62 K84 HAQA HAQA H 0 0 N N N -46.996 -4.498 0.573 2.925 2.927 0.806 HAQA K84 63 K84 HAR HAR H 0 1 N N N -49.283 0.478 -0.059 -2.921 0.146 -1.400 HAR K84 64 K84 HARA HARA H 0 0 N N N -49.801 0.544 -1.774 -2.650 -0.561 0.211 HARA K84 65 K84 HAV HAV H 0 1 N N N -46.517 -5.841 -1.502 4.315 2.066 -1.771 HAV K84 66 K84 HAVA HAVA H 0 0 N N N -45.057 -5.454 -0.519 4.586 1.359 -0.160 HAVA K84 67 # 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 K84 C21 CAV SING N N 1 K84 C21 H21 SING N N 2 K84 C22 C21 DOUB N Z 3 K84 C22 H22 SING N N 4 K84 C23 C22 SING N N 5 K84 C23 H23 SING N N 6 K84 C23 H23A SING N N 7 K84 C24 C23 SING N N 8 K84 C24 H24 SING N N 9 K84 C24 H24A SING N N 10 K84 C25 C24 SING N N 11 K84 C25 C26 SING N N 12 K84 C25 H25 SING N N 13 K84 C25 H25A SING N N 14 K84 C26 H26 SING N N 15 K84 C26 H26A SING N N 16 K84 C27 C26 SING N N 17 K84 C27 C28 SING N N 18 K84 C27 H27 SING N N 19 K84 C27 H27A SING N N 20 K84 C28 C29 SING N N 21 K84 C28 H28 SING N N 22 K84 C28 H28A SING N N 23 K84 C29 H29 SING N N 24 K84 C29 H29A SING N N 25 K84 C30 C29 SING N N 26 K84 C30 H30 SING N N 27 K84 C30 H30A SING N N 28 K84 C30 H30B SING N N 29 K84 OAA CAZ DOUB N N 30 K84 CAD CAG DOUB Y N 31 K84 CAD CAH SING Y N 32 K84 CAD HAD SING N N 33 K84 CAG CAK SING Y N 34 K84 CAG HAG SING N N 35 K84 CAH NAS DOUB Y N 36 K84 CAH HAH SING N N 37 K84 CAK CAW DOUB Y N 38 K84 CAK HAK SING N N 39 K84 NAL NAT SING Y N 40 K84 CAM HAM SING N N 41 K84 CAM HAMA SING N N 42 K84 CAN CAM SING N N 43 K84 CAN CAP SING N N 44 K84 CAN HAN SING N N 45 K84 CAN HANA SING N N 46 K84 CAO CAM SING N N 47 K84 CAO CAQ SING N N 48 K84 CAO HAO SING N N 49 K84 CAO HAOA SING N N 50 K84 CAP HAP SING N N 51 K84 CAP HAPA SING N N 52 K84 CAQ HAQ SING N N 53 K84 CAQ HAQA SING N N 54 K84 CAR CAP SING N N 55 K84 CAR CAZ SING N N 56 K84 CAR HAR SING N N 57 K84 CAR HARA SING N N 58 K84 NAS CAW SING Y N 59 K84 OAU CAY SING Y N 60 K84 CAV CAQ SING N N 61 K84 CAV HAV SING N N 62 K84 CAV HAVA SING N N 63 K84 CAW CAX SING Y N 64 K84 CAX NAL DOUB Y N 65 K84 CAX OAU SING Y N 66 K84 CAY NAT DOUB Y N 67 K84 CAY CAZ SING N N 68 # 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 K84 SMILES ACDLabs 11.02 "O=C(c1nnc(o1)c2ncccc2)CCCCCCC\C=C/CCCCCCCC" K84 SMILES_CANONICAL CACTVS 3.352 "CCCCCCCC\C=C/CCCCCCCC(=O)c1oc(nn1)c2ccccn2" K84 SMILES CACTVS 3.352 "CCCCCCCCC=CCCCCCCCC(=O)c1oc(nn1)c2ccccn2" K84 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(o1)c2ccccn2" K84 SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCCCCC=CCCCCCCCC(=O)c1nnc(o1)c2ccccn2" K84 InChI InChI 1.03 "InChI=1S/C25H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(29)25-28-27-24(30-25)22-19-17-18-21-26-22/h9-10,17-19,21H,2-8,11-16,20H2,1H3/b10-9-" K84 InChIKey InChI 1.03 SUSLQAWJWPTQHX-KTKRTIGZSA-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 K84 "SYSTEMATIC NAME" ACDLabs 11.02 "(9Z)-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]octadec-9-en-1-one" K84 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(Z)-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K84 "Create component" 2009-10-20 RCSB K84 "Modify aromatic_flag" 2011-06-04 RCSB K84 "Modify descriptor" 2011-06-04 RCSB #