data_JF0 # _chem_comp.id JF0 _chem_comp.name "1-(5-((3'-METHYL-[1,1'-BIPHENYL]-4-YL)OXY)PENTYL)-3-(" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H29 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-07 _chem_comp.pdbx_modified_date 2014-09-05 _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 415.527 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JF0 _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 4CDX _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 JF0 CAA CAA C 0 1 N N N 96.432 260.246 104.928 -10.076 1.760 -2.127 CAA JF0 1 JF0 CAY CAY C 0 1 Y N N 97.251 261.375 104.388 -9.569 0.709 -1.174 CAY JF0 2 JF0 CAN CAN C 0 1 Y N N 98.537 261.158 103.927 -8.219 0.617 -0.905 CAN JF0 3 JF0 CAF CAF C 0 1 Y N N 96.760 262.659 104.345 -10.459 -0.158 -0.566 CAF JF0 4 JF0 CAC CAC C 0 1 Y N N 97.522 263.694 103.861 -10.000 -1.126 0.310 CAC JF0 5 JF0 CAG CAG C 0 1 Y N N 98.799 263.463 103.414 -8.651 -1.231 0.582 CAG JF0 6 JF0 CBB CBB C 0 1 Y N N 99.331 262.188 103.432 -7.751 -0.356 -0.024 CBB JF0 7 JF0 CBA CBA C 0 1 Y N N 100.676 261.910 102.865 -6.300 -0.459 0.270 CBA JF0 8 JF0 CAM CAM C 0 1 Y N N 101.187 260.634 102.804 -5.834 -1.433 1.152 CAM JF0 9 JF0 CAK CAK C 0 1 Y N N 102.438 260.367 102.217 -4.485 -1.527 1.422 CAK JF0 10 JF0 CAL CAL C 0 1 Y N N 101.458 262.928 102.365 -5.401 0.413 -0.341 CAL JF0 11 JF0 CAJ CAJ C 0 1 Y N N 102.705 262.683 101.778 -4.053 0.314 -0.067 CAJ JF0 12 JF0 CAZ CAZ C 0 1 Y N N 103.183 261.386 101.687 -3.592 -0.653 0.817 CAZ JF0 13 JF0 OAW OAW O 0 1 N N N 104.351 261.442 100.944 -2.263 -0.748 1.086 OAW JF0 14 JF0 CAR CAR C 0 1 N N N 105.581 261.698 101.593 -1.401 0.183 0.429 CAR JF0 15 JF0 CAP CAP C 0 1 N N N 106.621 261.691 100.512 0.047 -0.076 0.853 CAP JF0 16 JF0 CAO CAO C 0 1 N N N 107.939 262.007 101.177 0.970 0.920 0.149 CAO JF0 17 JF0 CAQ CAQ C 0 1 N N N 109.028 262.031 100.203 2.417 0.661 0.573 CAQ JF0 18 JF0 CAS CAS C 0 1 N N N 108.718 263.061 99.172 3.341 1.657 -0.131 CAS JF0 19 JF0 NBD NBD N 0 1 N N N 109.753 263.156 98.151 4.727 1.409 0.275 NBD JF0 20 JF0 CAX CAX C 0 1 N N N 110.184 264.288 97.523 5.580 0.580 -0.342 CAX JF0 21 JF0 OAB OAB O 0 1 N N N 109.775 265.432 97.732 5.280 -0.066 -1.327 OAB JF0 22 JF0 CAT CAT C 0 1 N N N 110.480 261.966 97.674 5.404 2.034 1.421 CAT JF0 23 JF0 CAU CAU C 0 1 N N N 111.443 262.489 96.642 6.820 1.428 1.388 CAU JF0 24 JF0 NBE NBE N 0 1 N N N 111.176 263.926 96.628 6.792 0.528 0.225 NBE JF0 25 JF0 CBC CBC C 0 1 Y N N 111.828 264.771 95.712 7.859 -0.253 -0.219 CBC JF0 26 JF0 CAH CAH C 0 1 Y N N 112.733 264.248 94.811 7.728 -1.072 -1.339 CAH JF0 27 JF0 CAD CAD C 0 1 Y N N 113.289 265.079 93.874 8.808 -1.829 -1.746 CAD JF0 28 JF0 NAV NAV N 0 1 Y N N 113.008 266.379 93.779 9.951 -1.785 -1.089 NAV JF0 29 JF0 CAE CAE C 0 1 Y N N 112.139 266.871 94.664 10.115 -1.022 -0.024 CAE JF0 30 JF0 CAI CAI C 0 1 Y N N 111.533 266.118 95.639 9.086 -0.230 0.443 CAI JF0 31 JF0 HAA1 HAA1 H 0 0 N N N 96.607 260.150 106.010 -10.088 1.357 -3.140 HAA1 JF0 32 JF0 HAA2 HAA2 H 0 0 N N N 95.366 260.447 104.746 -11.087 2.053 -1.842 HAA2 JF0 33 JF0 HAA3 HAA3 H 0 0 N N N 96.720 259.311 104.426 -9.422 2.631 -2.090 HAA3 JF0 34 JF0 HAN HAN H 0 1 N N N 98.938 260.156 103.952 -7.525 1.297 -1.378 HAN JF0 35 JF0 HAF HAF H 0 1 N N N 95.759 262.857 104.698 -11.515 -0.080 -0.776 HAF JF0 36 JF0 HAC HAC H 0 1 N N N 97.115 264.694 103.832 -10.699 -1.800 0.783 HAC JF0 37 JF0 HAG HAG H 0 1 N N N 99.394 264.286 103.045 -8.294 -1.986 1.266 HAG JF0 38 JF0 HAM HAM H 0 1 N N N 100.614 259.817 103.217 -6.529 -2.112 1.623 HAM JF0 39 JF0 HAL HAL H 0 1 N N N 101.099 263.945 102.428 -5.759 1.165 -1.028 HAL JF0 40 JF0 HAK HAK H 0 1 N N N 102.812 259.354 102.185 -4.123 -2.281 2.105 HAK JF0 41 JF0 HAJ HAJ H 0 1 N N N 103.294 263.504 101.397 -3.355 0.989 -0.539 HAJ JF0 42 JF0 HAR1 HAR1 H 0 0 N N N 105.554 262.678 102.093 -1.490 0.062 -0.651 HAR1 JF0 43 JF0 HAR2 HAR2 H 0 0 N N N 105.794 260.914 102.335 -1.684 1.199 0.705 HAR2 JF0 44 JF0 HAP1 HAP1 H 0 0 N N N 106.665 260.701 100.034 0.136 0.045 1.932 HAP1 JF0 45 JF0 HAP2 HAP2 H 0 0 N N N 106.386 262.453 99.755 0.330 -1.092 0.576 HAP2 JF0 46 JF0 HAO1 HAO1 H 0 0 N N N 107.869 262.992 101.662 0.881 0.799 -0.930 HAO1 JF0 47 JF0 HAO2 HAO2 H 0 0 N N N 108.152 261.239 101.935 0.687 1.936 0.425 HAO2 JF0 48 JF0 HAQ1 HAQ1 H 0 0 N N N 109.972 262.284 100.708 2.507 0.782 1.652 HAQ1 JF0 49 JF0 HAQ2 HAQ2 H 0 0 N N N 109.121 261.044 99.726 2.701 -0.355 0.296 HAQ2 JF0 50 JF0 HAS1 HAS1 H 0 0 N N N 107.766 262.799 98.687 3.251 1.536 -1.210 HAS1 JF0 51 JF0 HAS2 HAS2 H 0 0 N N N 108.620 264.038 99.668 3.058 2.673 0.146 HAS2 JF0 52 JF0 HAT HAT H 0 1 N N N 111.023 261.486 98.502 5.448 3.116 1.295 HAT JF0 53 JF0 HAU HAU H 0 1 N N N 112.483 262.285 96.935 7.568 2.208 1.247 HAU JF0 54 JF0 HAH HAH H 0 1 N N N 112.999 263.202 94.844 6.795 -1.114 -1.881 HAH JF0 55 JF0 HAI HAI H 0 1 N N N 110.840 266.569 96.334 9.228 0.396 1.312 HAI JF0 56 JF0 HAD HAD H 0 1 N N N 113.994 264.657 93.173 8.715 -2.467 -2.612 HAD JF0 57 JF0 HAE HAE H 0 1 N N N 111.898 267.922 94.610 11.067 -1.014 0.485 HAE JF0 58 JF0 HAR HAR H 0 1 N N N 109.785 261.242 97.223 4.899 1.776 2.352 HAR JF0 59 JF0 HAS HAS H 0 1 N N N 111.245 262.042 95.657 7.018 0.869 2.303 HAS JF0 60 # 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 JF0 CAA CAY SING N N 1 JF0 CAY CAN SING Y N 2 JF0 CAY CAF DOUB Y N 3 JF0 CAN CBB DOUB Y N 4 JF0 CAF CAC SING Y N 5 JF0 CAC CAG DOUB Y N 6 JF0 CAG CBB SING Y N 7 JF0 CBB CBA SING N N 8 JF0 CBA CAM SING Y N 9 JF0 CBA CAL DOUB Y N 10 JF0 CAM CAK DOUB Y N 11 JF0 CAK CAZ SING Y N 12 JF0 CAL CAJ SING Y N 13 JF0 CAJ CAZ DOUB Y N 14 JF0 CAZ OAW SING N N 15 JF0 OAW CAR SING N N 16 JF0 CAR CAP SING N N 17 JF0 CAP CAO SING N N 18 JF0 CAO CAQ SING N N 19 JF0 CAQ CAS SING N N 20 JF0 CAS NBD SING N N 21 JF0 NBD CAX SING N N 22 JF0 NBD CAT SING N N 23 JF0 CAX OAB DOUB N N 24 JF0 CAX NBE SING N N 25 JF0 CAT CAU SING N N 26 JF0 CAU NBE SING N N 27 JF0 NBE CBC SING N N 28 JF0 CBC CAH DOUB Y N 29 JF0 CBC CAI SING Y N 30 JF0 CAH CAD SING Y N 31 JF0 CAD NAV DOUB Y N 32 JF0 NAV CAE SING Y N 33 JF0 CAE CAI DOUB Y N 34 JF0 CAA HAA1 SING N N 35 JF0 CAA HAA2 SING N N 36 JF0 CAA HAA3 SING N N 37 JF0 CAN HAN SING N N 38 JF0 CAF HAF SING N N 39 JF0 CAC HAC SING N N 40 JF0 CAG HAG SING N N 41 JF0 CAM HAM SING N N 42 JF0 CAL HAL SING N N 43 JF0 CAK HAK SING N N 44 JF0 CAJ HAJ SING N N 45 JF0 CAR HAR1 SING N N 46 JF0 CAR HAR2 SING N N 47 JF0 CAP HAP1 SING N N 48 JF0 CAP HAP2 SING N N 49 JF0 CAO HAO1 SING N N 50 JF0 CAO HAO2 SING N N 51 JF0 CAQ HAQ1 SING N N 52 JF0 CAQ HAQ2 SING N N 53 JF0 CAS HAS1 SING N N 54 JF0 CAS HAS2 SING N N 55 JF0 CAT HAT SING N N 56 JF0 CAU HAU SING N N 57 JF0 CAT HAR SING N N 58 JF0 CAU HAS SING N N 59 JF0 CAH HAH SING N N 60 JF0 CAI HAI SING N N 61 JF0 CAD HAD SING N N 62 JF0 CAE HAE SING N N 63 # 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 JF0 SMILES ACDLabs 12.01 "O=C2N(c1ccncc1)CCN2CCCCCOc4ccc(c3cccc(c3)C)cc4" JF0 InChI InChI 1.03 "InChI=1S/C26H29N3O2/c1-21-6-5-7-23(20-21)22-8-10-25(11-9-22)31-19-4-2-3-16-28-17-18-29(26(28)30)24-12-14-27-15-13-24/h5-15,20H,2-4,16-19H2,1H3" JF0 InChIKey InChI 1.03 CVCFJWDRTKFPMW-UHFFFAOYSA-N JF0 SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(c1)c2ccc(OCCCCCN3CCN(C3=O)c4ccncc4)cc2" JF0 SMILES CACTVS 3.385 "Cc1cccc(c1)c2ccc(OCCCCCN3CCN(C3=O)c4ccncc4)cc2" JF0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cccc(c1)c2ccc(cc2)OCCCCCN3CCN(C3=O)c4ccncc4" JF0 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cccc(c1)c2ccc(cc2)OCCCCCN3CCN(C3=O)c4ccncc4" # 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 JF0 "SYSTEMATIC NAME" ACDLabs 12.01 "1-{5-[(3'-methylbiphenyl-4-yl)oxy]pentyl}-3-(pyridin-4-yl)imidazolidin-2-one" JF0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[5-[4-(3-methylphenyl)phenoxy]pentyl]-3-pyridin-4-yl-imidazolidin-2-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 JF0 "Create component" 2013-11-07 EBI JF0 "Other modification" 2013-11-19 EBI JF0 "Initial release" 2014-02-12 RCSB JF0 "Modify descriptor" 2014-09-05 RCSB #