data_XCX # _chem_comp.id XCX _chem_comp.name "2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl}phenoxy)-2-methylpropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H34 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-04 _chem_comp.pdbx_modified_date 2012-01-06 _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 438.559 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XCX _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 3R8I _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 XCX N1V N1V N 0 1 Y N N 18.340 8.393 9.804 -1.313 2.480 0.170 N1V XCX 1 XCX N2E N2E N 0 1 N N N 17.035 6.583 10.575 -1.819 0.257 -0.516 N2E XCX 2 XCX CAA CAA C 0 1 N N N 9.139 5.307 9.585 -8.294 -5.460 0.771 CAA XCX 3 XCX CAB CAB C 0 1 N N N 21.262 7.388 17.411 7.911 -1.673 0.332 CAB XCX 4 XCX CAC CAC C 0 1 N N N 18.808 7.856 17.616 6.712 0.067 -1.000 CAC XCX 5 XCX OAD OAD O 0 1 N N N 21.030 7.511 20.034 5.069 -0.646 1.889 OAD XCX 6 XCX OAE OAE O 0 1 N N N 19.180 6.278 20.173 6.870 0.633 1.938 OAE XCX 7 XCX CAF CAF C 0 1 Y N N 18.393 11.620 7.996 -2.517 5.974 0.632 CAF XCX 8 XCX CAG CAG C 0 1 Y N N 17.053 11.619 7.627 -3.806 5.744 0.176 CAG XCX 9 XCX CAH CAH C 0 1 Y N N 19.562 5.309 13.923 2.118 -1.911 -1.366 CAH XCX 10 XCX CAI CAI C 0 1 Y N N 17.323 5.245 14.799 2.753 0.285 -0.647 CAI XCX 11 XCX CAJ CAJ C 0 1 Y N N 20.062 5.446 15.215 3.389 -2.374 -1.084 CAJ XCX 12 XCX CAK CAK C 0 1 Y N N 17.824 5.383 16.087 4.022 -0.175 -0.354 CAK XCX 13 XCX CAL CAL C 0 1 Y N N 18.918 10.561 8.728 -1.598 4.948 0.670 CAL XCX 14 XCX CAM CAM C 0 1 Y N N 16.238 10.552 7.987 -4.187 4.484 -0.240 CAM XCX 15 XCX CAN CAN C 0 1 N N N 10.558 5.763 9.237 -7.239 -4.501 1.325 CAN XCX 16 XCX CAO CAO C 0 1 N N N 11.394 5.921 10.508 -6.473 -3.861 0.165 CAO XCX 17 XCX CAP CAP C 0 1 N N N 12.810 6.419 10.212 -5.418 -2.901 0.719 CAP XCX 18 XCX CAQ CAQ C 0 1 N N N 13.610 5.410 9.387 -4.651 -2.262 -0.440 CAQ XCX 19 XCX CAR CAR C 0 1 N N N 15.066 5.868 9.272 -3.596 -1.302 0.113 CAR XCX 20 XCX CAS CAS C 0 1 N N N 17.631 4.969 12.308 0.413 -0.081 -1.456 CAS XCX 21 XCX CAT CAT C 0 1 N N N 15.698 5.976 10.661 -2.830 -0.662 -1.046 CAT XCX 22 XCX CAU CAU C 0 1 N N N 18.169 5.966 11.278 -0.471 -0.231 -0.216 CAU XCX 23 XCX OAW OAW O 0 1 N N N 19.680 5.565 17.572 5.596 -1.959 -0.299 OAW XCX 24 XCX OAX OAX O 0 1 Y N N 16.202 8.360 9.224 -3.339 2.131 -0.538 OAX XCX 25 XCX CAY CAY C 0 1 N N N 20.061 6.896 19.536 6.113 -0.321 1.374 CAY XCX 26 XCX CAZ CAZ C 0 1 Y N N 18.192 5.202 13.711 1.800 -0.583 -1.148 CAZ XCX 27 XCX CBA CBA C 0 1 Y N N 19.195 5.480 16.300 4.345 -1.506 -0.577 CBA XCX 28 XCX CBB CBB C 0 1 Y N N 17.202 7.713 9.894 -2.137 1.578 -0.299 CBB XCX 29 XCX CBC CBC C 0 1 Y N N 18.104 9.494 9.093 -1.969 3.670 0.251 CBC XCX 30 XCX CBD CBD C 0 1 Y N N 16.765 9.493 8.718 -3.276 3.441 -0.207 CBD XCX 31 XCX CBF CBF C 0 1 N N N 19.940 6.904 18.010 6.564 -0.986 0.100 CBF XCX 32 XCX HAA HAA H 0 1 N N N 8.551 5.198 8.661 -8.989 -4.910 0.136 HAA XCX 33 XCX HAAA HAAA H 0 0 N N N 9.183 4.340 10.108 -7.806 -6.239 0.185 HAAA XCX 34 XCX HAAB HAAB H 0 0 N N N 8.663 6.055 10.236 -8.840 -5.916 1.597 HAAB XCX 35 XCX HAB HAB H 0 1 N N N 22.070 6.699 17.699 8.662 -0.924 0.584 HAB XCX 36 XCX HABA HABA H 0 0 N N N 21.179 7.417 16.315 7.819 -2.385 1.152 HABA XCX 37 XCX HABB HABB H 0 0 N N N 21.488 8.396 17.789 8.212 -2.199 -0.574 HABB XCX 38 XCX HAC HAC H 0 1 N N N 17.862 7.501 18.050 7.159 -0.390 -1.883 HAC XCX 39 XCX HACA HACA H 0 0 N N N 19.029 8.865 17.994 5.730 0.466 -1.256 HACA XCX 40 XCX HACB HACB H 0 0 N N N 18.719 7.886 16.520 7.351 0.876 -0.646 HACB XCX 41 XCX HOAE HOAE H 0 0 N N N 19.356 6.345 21.104 6.539 1.031 2.755 HOAE XCX 42 XCX HAF HAF H 0 1 N N N 19.029 12.446 7.713 -2.232 6.964 0.956 HAF XCX 43 XCX HAG HAG H 0 1 N N N 16.646 12.445 7.062 -4.519 6.555 0.151 HAG XCX 44 XCX HAH HAH H 0 1 N N N 20.240 5.286 13.083 1.373 -2.586 -1.760 HAH XCX 45 XCX HAI HAI H 0 1 N N N 16.257 5.171 14.641 2.501 1.321 -0.474 HAI XCX 46 XCX HAJ HAJ H 0 1 N N N 21.127 5.526 15.374 3.638 -3.410 -1.258 HAJ XCX 47 XCX HAK HAK H 0 1 N N N 17.146 5.415 16.927 4.762 0.500 0.049 HAK XCX 48 XCX HAL HAL H 0 1 N N N 19.960 10.567 9.014 -0.594 5.133 1.023 HAL XCX 49 XCX HAM HAM H 0 1 N N N 15.197 10.546 7.699 -5.193 4.311 -0.593 HAM XCX 50 XCX HAN HAN H 0 1 N N N 11.029 5.012 8.586 -7.728 -3.722 1.911 HAN XCX 51 XCX HANA HANA H 0 0 N N N 10.509 6.730 8.715 -6.545 -5.051 1.959 HANA XCX 52 XCX HAO HAO H 0 1 N N N 10.897 6.650 11.165 -5.984 -4.639 -0.421 HAO XCX 53 XCX HAOA HAOA H 0 0 N N N 11.464 4.942 11.005 -7.167 -3.310 -0.469 HAOA XCX 54 XCX HAP HAP H 0 1 N N N 12.741 7.360 9.646 -5.906 -2.123 1.305 HAP XCX 55 XCX HAPA HAPA H 0 0 N N N 13.331 6.585 11.166 -4.723 -3.452 1.354 HAPA XCX 56 XCX HAQ HAQ H 0 1 N N N 13.575 4.427 9.880 -4.163 -3.040 -1.026 HAQ XCX 57 XCX HAQA HAQA H 0 0 N N N 13.172 5.334 8.381 -5.346 -1.711 -1.075 HAQA XCX 58 XCX HAR HAR H 0 1 N N N 15.629 5.137 8.674 -4.085 -0.524 0.700 HAR XCX 59 XCX HARA HARA H 0 0 N N N 15.098 6.852 8.782 -2.902 -1.853 0.748 HARA XCX 60 XCX HAS HAS H 0 1 N N N 16.537 5.072 12.351 -0.010 -0.662 -2.276 HAS XCX 61 XCX HASA HASA H 0 0 N N N 17.911 3.955 11.987 0.462 0.969 -1.742 HASA XCX 62 XCX HAT HAT H 0 1 N N N 15.787 4.969 11.095 -3.524 -0.112 -1.681 HAT XCX 63 XCX HATA HATA H 0 0 N N N 15.058 6.603 11.300 -2.341 -1.441 -1.632 HATA XCX 64 XCX HAU HAU H 0 1 N N N 18.811 5.441 10.555 -0.048 0.349 0.604 HAU XCX 65 XCX HAUA HAUA H 0 0 N N N 18.756 6.744 11.788 -0.520 -1.282 0.070 HAUA XCX 66 # 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 XCX CBC N1V SING Y N 1 XCX N1V CBB DOUB Y N 2 XCX CBB N2E SING N N 3 XCX N2E CAT SING N N 4 XCX N2E CAU SING N N 5 XCX CAN CAA SING N N 6 XCX CAA HAA SING N N 7 XCX CAA HAAA SING N N 8 XCX CAA HAAB SING N N 9 XCX CAB CBF SING N N 10 XCX CAB HAB SING N N 11 XCX CAB HABA SING N N 12 XCX CAB HABB SING N N 13 XCX CAC CBF SING N N 14 XCX CAC HAC SING N N 15 XCX CAC HACA SING N N 16 XCX CAC HACB SING N N 17 XCX CAY OAD DOUB N N 18 XCX CAY OAE SING N N 19 XCX OAE HOAE SING N N 20 XCX CAG CAF DOUB Y N 21 XCX CAF CAL SING Y N 22 XCX CAF HAF SING N N 23 XCX CAG CAM SING Y N 24 XCX CAG HAG SING N N 25 XCX CAZ CAH DOUB Y N 26 XCX CAH CAJ SING Y N 27 XCX CAH HAH SING N N 28 XCX CAZ CAI SING Y N 29 XCX CAI CAK DOUB Y N 30 XCX CAI HAI SING N N 31 XCX CAJ CBA DOUB Y N 32 XCX CAJ HAJ SING N N 33 XCX CAK CBA SING Y N 34 XCX CAK HAK SING N N 35 XCX CAL CBC DOUB Y N 36 XCX CAL HAL SING N N 37 XCX CAM CBD DOUB Y N 38 XCX CAM HAM SING N N 39 XCX CAN CAO SING N N 40 XCX CAN HAN SING N N 41 XCX CAN HANA SING N N 42 XCX CAP CAO SING N N 43 XCX CAO HAO SING N N 44 XCX CAO HAOA SING N N 45 XCX CAQ CAP SING N N 46 XCX CAP HAP SING N N 47 XCX CAP HAPA SING N N 48 XCX CAR CAQ SING N N 49 XCX CAQ HAQ SING N N 50 XCX CAQ HAQA SING N N 51 XCX CAR CAT SING N N 52 XCX CAR HAR SING N N 53 XCX CAR HARA SING N N 54 XCX CAU CAS SING N N 55 XCX CAS CAZ SING N N 56 XCX CAS HAS SING N N 57 XCX CAS HASA SING N N 58 XCX CAT HAT SING N N 59 XCX CAT HATA SING N N 60 XCX CAU HAU SING N N 61 XCX CAU HAUA SING N N 62 XCX CBA OAW SING N N 63 XCX OAW CBF SING N N 64 XCX CBD OAX SING Y N 65 XCX OAX CBB SING Y N 66 XCX CBF CAY SING N N 67 XCX CBD CBC SING Y 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 XCX SMILES ACDLabs 12.01 "O=C(O)C(Oc1ccc(cc1)CCN(c2nc3ccccc3o2)CCCCCCC)(C)C" XCX SMILES_CANONICAL CACTVS 3.370 "CCCCCCCN(CCc1ccc(OC(C)(C)C(O)=O)cc1)c2oc3ccccc3n2" XCX SMILES CACTVS 3.370 "CCCCCCCN(CCc1ccc(OC(C)(C)C(O)=O)cc1)c2oc3ccccc3n2" XCX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCCCN(CCc1ccc(cc1)OC(C)(C)C(=O)O)c2nc3ccccc3o2" XCX SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCCCN(CCc1ccc(cc1)OC(C)(C)C(=O)O)c2nc3ccccc3o2" XCX InChI InChI 1.03 "InChI=1S/C26H34N2O4/c1-4-5-6-7-10-18-28(25-27-22-11-8-9-12-23(22)31-25)19-17-20-13-15-21(16-14-20)32-26(2,3)24(29)30/h8-9,11-16H,4-7,10,17-19H2,1-3H3,(H,29,30)" XCX InChIKey InChI 1.03 MMVUCPZZXMPIPE-UHFFFAOYSA-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 XCX "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl}phenoxy)-2-methylpropanoic acid" XCX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methyl-propanoic 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 XCX "Create component" 2011-04-04 RCSB XCX "Modify aromatic_flag" 2011-06-04 RCSB XCX "Modify descriptor" 2011-06-04 RCSB #