data_1DX # _chem_comp.id 1DX _chem_comp.name ;4-({(4-carboxybutyl)[2-(5-fluoro-2-{[4'-(trifluoromethyl)biphenyl-4-yl]methoxy}phenyl)ethyl]amino}methyl)benzoic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H33 F4 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-14 _chem_comp.pdbx_modified_date 2013-11-15 _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 623.634 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1DX _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 4IAE _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 1DX FAA FAA F 0 1 N N N 5.094 21.253 63.099 -6.480 -5.192 0.623 FAA 1DX 1 1DX OAA OAA O 0 1 N N N 4.297 24.434 73.735 -7.877 5.039 1.258 OAA 1DX 2 1DX CAB CAB C 0 1 Y N N 4.732 18.980 63.621 -4.121 -5.394 0.674 CAB 1DX 3 1DX OAB OAB O 0 1 N N N 1.761 20.661 76.388 3.446 0.938 -2.491 OAB 1DX 4 1DX CAC CAC C 0 1 Y N N 4.769 20.311 64.009 -5.262 -4.610 0.651 CAC 1DX 5 1DX OAC OAC O 0 1 N N N 5.108 25.415 71.992 -6.871 6.967 1.650 OAC 1DX 6 1DX CAD CAD C 0 1 Y N N 4.462 20.668 65.324 -5.155 -3.229 0.656 CAD 1DX 7 1DX OAD OAD O 0 1 N N N 2.734 18.774 76.908 2.804 -0.974 -3.418 OAD 1DX 8 1DX CAE CAE C 0 1 Y N N 4.381 18.018 64.568 -2.874 -4.799 0.703 CAE 1DX 9 1DX FAE FAE F 0 1 N N N 1.626 12.487 76.078 7.674 3.134 0.949 FAE 1DX 10 1DX CAG CAG C 0 1 Y N N 0.791 12.229 72.917 6.190 0.578 -0.288 CAG 1DX 11 1DX CAH CAH C 0 1 Y N N 0.761 13.059 74.034 6.741 0.952 0.925 CAH 1DX 12 1DX CAI CAI C 0 1 N N N 0.493 12.543 75.416 8.003 1.774 0.954 CAI 1DX 13 1DX CAJ CAJ C 0 1 Y N N 1.064 12.779 71.665 5.034 -0.175 -0.320 CAJ 1DX 14 1DX FAJ FAJ F 0 1 N N N -0.286 13.398 76.043 8.779 1.478 -0.172 FAJ 1DX 15 1DX CAK CAK C 0 1 Y N N 1.250 14.952 72.624 4.981 -0.180 2.089 CAK 1DX 16 1DX FAK FAK F 0 1 N N N -0.006 11.329 75.411 8.729 1.474 2.112 FAK 1DX 17 1DX CAN CAN C 0 1 Y N N 1.691 16.086 70.128 2.566 -1.752 2.034 CAN 1DX 18 1DX CAO CAO C 0 1 Y N N 1.830 13.953 69.107 2.618 -1.747 -0.376 CAO 1DX 19 1DX CAP CAP C 0 1 Y N N 1.910 16.681 68.883 1.409 -2.504 2.001 CAP 1DX 20 1DX CAQ CAQ C 0 1 Y N N 2.120 14.531 67.867 1.461 -2.499 -0.397 CAQ 1DX 21 1DX CAR CAR C 0 1 Y N N 2.621 20.089 72.280 -1.254 -0.189 -2.879 CAR 1DX 22 1DX CAS CAS C 0 1 Y N N 3.930 18.179 72.924 -0.629 1.895 -1.866 CAS 1DX 23 1DX CAT CAT C 0 1 Y N N 2.286 20.261 73.631 0.075 -0.498 -3.081 CAT 1DX 24 1DX CAU CAU C 0 1 Y N N 3.583 18.338 74.265 0.704 1.599 -2.062 CAU 1DX 25 1DX CAV CAV C 0 1 N N N 5.743 22.931 70.777 -5.809 3.575 0.478 CAV 1DX 26 1DX CAW CAW C 0 1 N N N 6.581 21.692 70.476 -4.491 2.919 0.061 CAW 1DX 27 1DX CAX CAX C 0 1 N N N 5.402 23.021 72.247 -5.554 5.034 0.860 CAX 1DX 28 1DX CBA CBA C 0 1 N N N 3.769 20.135 67.679 -3.793 -1.130 0.688 CBA 1DX 29 1DX CBB CBB C 0 1 N N N 5.874 20.358 70.750 -4.746 1.460 -0.322 CBB 1DX 30 1DX CBC CBC C 0 1 N N N 4.978 19.895 68.562 -3.597 -0.629 -0.744 CBC 1DX 31 1DX CBD CBD C 0 1 N N N 2.511 16.591 66.454 -0.405 -3.700 0.759 CBD 1DX 32 1DX CBE CBE C 0 1 N N N 3.930 18.904 70.485 -3.060 1.334 -2.055 CBE 1DX 33 1DX OBF OBF O 0 1 N N N 3.699 17.348 66.722 -1.539 -2.831 0.737 OBF 1DX 34 1DX CBG CBG C 0 1 N N N 4.845 24.380 72.630 -6.852 5.680 1.271 CBG 1DX 35 1DX CBH CBH C 0 1 N N N 2.344 19.596 76.060 2.492 0.073 -2.886 CBH 1DX 36 1DX CBI CBI C 0 1 Y N N 1.335 14.131 71.506 4.421 -0.559 0.871 CBI 1DX 37 1DX CBJ CBJ C 0 1 Y N N 1.607 14.701 70.255 3.178 -1.368 0.842 CBJ 1DX 38 1DX CBK CBK C 0 1 Y N N 2.174 15.909 67.757 0.858 -2.878 0.789 CBK 1DX 39 1DX CBL CBL C 0 1 Y N N 3.485 19.053 71.939 -1.606 1.004 -2.273 CBL 1DX 40 1DX CBM CBM C 0 1 Y N N 2.731 19.380 74.610 1.066 0.397 -2.673 CBM 1DX 41 1DX CBN CBN C 0 1 Y N N 4.118 19.699 66.269 -3.909 -2.632 0.684 CBN 1DX 42 1DX CBO CBO C 0 1 Y N N 4.056 18.367 65.870 -2.765 -3.417 0.709 CBO 1DX 43 1DX NBP NBP N 0 1 N N N 4.647 20.110 69.979 -3.484 0.835 -0.740 NBP 1DX 44 1DX CZD CZD C 0 1 Y N N 1.025 14.420 73.886 6.137 0.573 2.110 CZD 1DX 45 1DX HAB HAB H 0 1 N N N 4.970 18.694 62.607 -4.206 -6.470 0.675 HAB 1DX 46 1DX H2 H2 H 0 1 N N N 1.687 20.704 77.334 4.364 0.682 -2.652 H2 1DX 47 1DX H3 H3 H 0 1 N N N 4.825 26.174 72.488 -7.727 7.338 1.905 H3 1DX 48 1DX HAD HAD H 0 1 N N N 4.491 21.708 65.614 -6.045 -2.619 0.637 HAD 1DX 49 1DX HAE HAE H 0 1 N N N 4.362 16.977 64.280 -1.984 -5.411 0.722 HAE 1DX 50 1DX HAG HAG H 0 1 N N N 0.605 11.170 73.019 6.662 0.880 -1.211 HAG 1DX 51 1DX HAJ HAJ H 0 1 N N N 1.065 12.137 70.797 4.604 -0.466 -1.268 HAJ 1DX 52 1DX HAK HAK H 0 1 N N N 1.361 16.020 72.509 4.510 -0.474 3.016 HAK 1DX 53 1DX HAN HAN H 0 1 N N N 1.585 16.708 71.004 2.993 -1.457 2.981 HAN 1DX 54 1DX HAO HAO H 0 1 N N N 1.777 12.876 69.175 3.088 -1.452 -1.303 HAO 1DX 55 1DX HAP HAP H 0 1 N N N 1.874 17.757 68.794 0.933 -2.802 2.924 HAP 1DX 56 1DX HAQ HAQ H 0 1 N N N 2.300 13.908 67.004 1.026 -2.793 -1.341 HAQ 1DX 57 1DX HAR HAR H 0 1 N N N 2.218 20.745 71.523 -2.022 -0.878 -3.198 HAR 1DX 58 1DX HAS HAS H 0 1 N N N 4.564 17.351 72.642 -0.910 2.825 -1.394 HAS 1DX 59 1DX HAT HAT H 0 1 N N N 1.667 21.098 73.918 0.348 -1.430 -3.554 HAT 1DX 60 1DX HAU HAU H 0 1 N N N 3.968 17.667 75.018 1.466 2.296 -1.744 HAU 1DX 61 1DX HAV HAV H 0 1 N N N 6.311 23.827 70.486 -6.513 3.535 -0.353 HAV 1DX 62 1DX HAVA HAVA H 0 0 N N N 4.811 22.883 70.195 -6.226 3.042 1.333 HAVA 1DX 63 1DX HAW HAW H 0 1 N N N 6.862 21.719 69.413 -4.075 3.451 -0.794 HAW 1DX 64 1DX HAWA HAWA H 0 0 N N N 7.488 21.733 71.097 -3.787 2.959 0.892 HAWA 1DX 65 1DX HAX HAX H 0 1 N N N 4.651 22.252 72.483 -4.850 5.074 1.691 HAX 1DX 66 1DX HAXA HAXA H 0 0 N N N 6.314 22.835 72.833 -5.138 5.566 0.005 HAXA 1DX 67 1DX HBA HBA H 0 1 N N N 2.915 19.549 68.049 -2.939 -0.833 1.297 HBA 1DX 68 1DX HBAA HBAA H 0 0 N N N 3.510 21.204 67.685 -4.703 -0.696 1.103 HBAA 1DX 69 1DX HBB HBB H 0 1 N N N 6.583 19.548 70.524 -5.149 0.924 0.538 HBB 1DX 70 1DX HBBA HBBA H 0 0 N N N 5.612 20.329 71.818 -5.461 1.419 -1.143 HBBA 1DX 71 1DX HBC HBC H 0 1 N N N 5.323 18.859 68.426 -2.687 -1.063 -1.159 HBC 1DX 72 1DX HBCA HBCA H 0 0 N N N 5.780 20.589 68.271 -4.451 -0.926 -1.353 HBCA 1DX 73 1DX HBD HBD H 0 1 N N N 1.692 17.256 66.144 -0.448 -4.331 1.647 HBD 1DX 74 1DX HBDA HBDA H 0 0 N N N 2.698 15.847 65.666 -0.410 -4.327 -0.132 HBDA 1DX 75 1DX HBE HBE H 0 1 N N N 4.602 18.037 70.409 -3.197 2.415 -2.095 HBE 1DX 76 1DX HBEA HBEA H 0 0 N N N 3.041 18.734 69.860 -3.660 0.863 -2.833 HBEA 1DX 77 1DX HZD HZD H 0 1 N N N 1.054 15.061 74.755 6.571 0.868 3.054 HZD 1DX 78 # 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 1DX FAA CAC SING N N 1 1DX OAA CBG DOUB N N 2 1DX CAB CAC DOUB Y N 3 1DX CAB CAE SING Y N 4 1DX OAB CBH SING N N 5 1DX CAC CAD SING Y N 6 1DX OAC CBG SING N N 7 1DX CAD CBN DOUB Y N 8 1DX OAD CBH DOUB N N 9 1DX CAE CBO DOUB Y N 10 1DX FAE CAI SING N N 11 1DX CAG CAH DOUB Y N 12 1DX CAG CAJ SING Y N 13 1DX CAH CAI SING N N 14 1DX CAH CZD SING Y N 15 1DX CAI FAJ SING N N 16 1DX CAI FAK SING N N 17 1DX CAJ CBI DOUB Y N 18 1DX CAK CBI SING Y N 19 1DX CAK CZD DOUB Y N 20 1DX CAN CAP DOUB Y N 21 1DX CAN CBJ SING Y N 22 1DX CAO CAQ SING Y N 23 1DX CAO CBJ DOUB Y N 24 1DX CAP CBK SING Y N 25 1DX CAQ CBK DOUB Y N 26 1DX CAR CAT DOUB Y N 27 1DX CAR CBL SING Y N 28 1DX CAS CAU SING Y N 29 1DX CAS CBL DOUB Y N 30 1DX CAT CBM SING Y N 31 1DX CAU CBM DOUB Y N 32 1DX CAV CAW SING N N 33 1DX CAV CAX SING N N 34 1DX CAW CBB SING N N 35 1DX CAX CBG SING N N 36 1DX CBA CBC SING N N 37 1DX CBA CBN SING N N 38 1DX CBB NBP SING N N 39 1DX CBC NBP SING N N 40 1DX CBD OBF SING N N 41 1DX CBD CBK SING N N 42 1DX CBE CBL SING N N 43 1DX CBE NBP SING N N 44 1DX OBF CBO SING N N 45 1DX CBH CBM SING N N 46 1DX CBI CBJ SING N N 47 1DX CBN CBO SING Y N 48 1DX CAB HAB SING N N 49 1DX OAB H2 SING N N 50 1DX OAC H3 SING N N 51 1DX CAD HAD SING N N 52 1DX CAE HAE SING N N 53 1DX CAG HAG SING N N 54 1DX CAJ HAJ SING N N 55 1DX CAK HAK SING N N 56 1DX CAN HAN SING N N 57 1DX CAO HAO SING N N 58 1DX CAP HAP SING N N 59 1DX CAQ HAQ SING N N 60 1DX CAR HAR SING N N 61 1DX CAS HAS SING N N 62 1DX CAT HAT SING N N 63 1DX CAU HAU SING N N 64 1DX CAV HAV SING N N 65 1DX CAV HAVA SING N N 66 1DX CAW HAW SING N N 67 1DX CAW HAWA SING N N 68 1DX CAX HAX SING N N 69 1DX CAX HAXA SING N N 70 1DX CBA HBA SING N N 71 1DX CBA HBAA SING N N 72 1DX CBB HBB SING N N 73 1DX CBB HBBA SING N N 74 1DX CBC HBC SING N N 75 1DX CBC HBCA SING N N 76 1DX CBD HBD SING N N 77 1DX CBD HBDA SING N N 78 1DX CBE HBE SING N N 79 1DX CBE HBEA SING N N 80 1DX CZD HZD SING N N 81 # 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 1DX SMILES ACDLabs 12.01 "O=C(O)c1ccc(cc1)CN(CCCCC(=O)O)CCc4cc(F)ccc4OCc3ccc(c2ccc(cc2)C(F)(F)F)cc3" 1DX InChI InChI 1.03 "InChI=1S/C35H33F4NO5/c36-31-16-17-32(45-23-25-6-8-26(9-7-25)27-12-14-30(15-13-27)35(37,38)39)29(21-31)18-20-40(19-2-1-3-33(41)42)22-24-4-10-28(11-5-24)34(43)44/h4-17,21H,1-3,18-20,22-23H2,(H,41,42)(H,43,44)" 1DX InChIKey InChI 1.03 CRQMDXFUKDWARU-UHFFFAOYSA-N 1DX SMILES_CANONICAL CACTVS 3.370 "OC(=O)CCCCN(CCc1cc(F)ccc1OCc2ccc(cc2)c3ccc(cc3)C(F)(F)F)Cc4ccc(cc4)C(O)=O" 1DX SMILES CACTVS 3.370 "OC(=O)CCCCN(CCc1cc(F)ccc1OCc2ccc(cc2)c3ccc(cc3)C(F)(F)F)Cc4ccc(cc4)C(O)=O" 1DX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C[N@@](CCCCC(=O)O)CCc2cc(ccc2OCc3ccc(cc3)c4ccc(cc4)C(F)(F)F)F)C(=O)O" 1DX SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CN(CCCCC(=O)O)CCc2cc(ccc2OCc3ccc(cc3)c4ccc(cc4)C(F)(F)F)F)C(=O)O" # 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 1DX "SYSTEMATIC NAME" ACDLabs 12.01 ;4-({(4-carboxybutyl)[2-(5-fluoro-2-{[4'-(trifluoromethyl)biphenyl-4-yl]methoxy}phenyl)ethyl]amino}methyl)benzoic acid ; 1DX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[2-[5-fluoranyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl-(5-oxidanyl-5-oxidanylidene-pentyl)amino]methyl]benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1DX "Create component" 2012-12-14 RCSB 1DX "Initial release" 2013-11-20 RCSB #