data_44C # _chem_comp.id 44C _chem_comp.name ;4'-(4-{4-[(2-CARBOXYPHENYL)AMINO]PHENOXY}BUTOXY)-1,1'-BIPHENYL-4-CARBOXYLIC ACID ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H27 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-12-19 _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 497.538 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 44C _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 2FBR _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 44C C1 C1 C 0 1 Y N N 22.416 41.310 26.891 9.651 -1.056 0.522 C1 44C 1 44C C2 C2 C 0 1 Y N N 22.425 41.210 25.512 8.298 -0.823 0.609 C2 44C 2 44C C3 C3 C 0 1 Y N N 21.402 41.785 24.731 7.754 0.344 0.071 C3 44C 3 44C C4 C4 C 0 1 Y N N 20.369 42.469 25.428 8.583 1.277 -0.554 C4 44C 4 44C C5 C5 C 0 1 Y N N 20.361 42.564 26.808 9.937 1.049 -0.637 C5 44C 5 44C C6 C6 C 0 1 Y N N 21.383 41.988 27.554 10.482 -0.123 -0.105 C6 44C 6 44C C7 C7 C 0 1 Y N N 21.410 41.687 23.337 6.297 0.594 0.165 C7 44C 7 44C C8 C8 C 0 1 Y N N 21.467 40.428 22.665 5.823 1.877 0.437 C8 44C 8 44C C9 C9 C 0 1 Y N N 21.475 40.332 21.286 4.466 2.106 0.523 C9 44C 9 44C C10 C10 C 0 1 Y N N 21.428 41.490 20.519 3.571 1.060 0.338 C10 44C 10 44C C11 C11 C 0 1 Y N N 21.372 42.738 21.147 4.039 -0.219 0.067 C11 44C 11 44C C12 C12 C 0 1 Y N N 21.363 42.839 22.527 5.395 -0.453 -0.025 C12 44C 12 44C C13 C13 C 0 1 N N N 21.385 42.088 29.050 11.933 -0.371 -0.199 C13 44C 13 44C O14 O14 O 0 1 N N N 22.280 41.560 29.718 12.407 -1.388 0.269 O14 44C 14 44C O15 O15 O 0 1 N N N 20.390 42.766 29.685 12.733 0.529 -0.803 O15 44C 15 44C O16 O16 O 0 1 N N N 21.464 41.375 19.092 2.235 1.288 0.424 O16 44C 16 44C C17 C17 C 0 1 N N N 21.735 42.544 18.134 1.586 0.037 0.191 C17 44C 17 44C C18 C18 C 0 1 N N N 20.756 42.624 16.908 0.070 0.225 0.273 C18 44C 18 44C C19 C19 C 0 1 N N N 22.157 42.135 14.664 -2.141 -0.927 0.106 C19 44C 19 44C C20 C20 C 0 1 N N N 21.100 41.644 15.716 -0.625 -1.115 0.023 C20 44C 20 44C O21 O21 O 0 1 N N N 21.510 42.720 13.585 -2.790 -2.178 -0.127 O21 44C 21 44C C22 C22 C 0 1 Y N N 21.504 42.381 12.228 -4.127 -1.950 -0.042 C22 44C 22 44C C23 C23 C 0 1 Y N N 21.029 41.163 11.861 -5.022 -2.993 -0.226 C23 44C 23 44C C24 C24 C 0 1 Y N N 21.004 40.847 10.495 -6.381 -2.762 -0.139 C24 44C 24 44C C25 C25 C 0 1 Y N N 21.466 41.734 9.474 -6.851 -1.484 0.132 C25 44C 25 44C C26 C26 C 0 1 Y N N 21.913 42.955 9.839 -5.955 -0.439 0.316 C26 44C 26 44C C27 C27 C 0 1 Y N N 21.940 43.270 11.204 -4.596 -0.674 0.235 C27 44C 27 44C N28 N28 N 0 1 N N N 21.435 41.483 8.032 -8.228 -1.248 0.220 N28 44C 28 44C C29 C29 C 0 1 Y N N 21.109 42.227 6.864 -8.696 0.010 0.575 C29 44C 29 44C C30 C30 C 0 1 Y N N 20.201 43.309 7.018 -9.154 0.247 1.866 C30 44C 30 44C C31 C31 C 0 1 Y N N 19.877 44.023 5.924 -9.618 1.498 2.216 C31 44C 31 44C C32 C32 C 0 1 Y N N 20.441 43.662 4.655 -9.632 2.527 1.287 C32 44C 32 44C C33 C33 C 0 1 Y N N 21.319 42.575 4.470 -9.182 2.312 0.003 C33 44C 33 44C C34 C34 C 0 1 Y N N 21.660 41.827 5.558 -8.704 1.052 -0.367 C34 44C 34 44C C35 C35 C 0 1 N N N 22.604 40.638 5.212 -8.220 0.816 -1.738 C35 44C 35 44C O36 O36 O 0 1 N N N 23.104 40.359 3.924 -8.117 1.844 -2.603 O36 44C 36 44C O37 O37 O 0 1 N N N 22.927 39.898 6.086 -7.915 -0.307 -2.089 O37 44C 37 44C H1 H1 H 0 1 N N N 23.236 40.847 27.465 10.072 -1.961 0.937 H1 44C 38 44C H2 H2 H 0 1 N N N 23.256 40.667 25.031 7.656 -1.545 1.093 H2 44C 39 44C H4 H4 H 0 1 N N N 19.541 42.945 24.876 8.161 2.180 -0.970 H4 44C 40 44C H5 H5 H 0 1 N N N 19.540 43.099 27.314 10.578 1.772 -1.121 H5 44C 41 44C H8 H8 H 0 1 N N N 21.507 39.486 23.238 6.519 2.691 0.581 H8 44C 42 44C H9 H9 H 0 1 N N N 21.518 39.342 20.803 4.099 3.099 0.734 H9 44C 43 44C H11 H11 H 0 1 N N N 21.334 43.660 20.543 3.341 -1.030 -0.076 H11 44C 44 44C H12 H12 H 0 1 N N N 21.318 43.842 22.983 5.758 -1.448 -0.237 H12 44C 45 44C H14 H14 H 0 1 N N N 22.281 41.623 30.666 ? ? ? H14 44C 46 44C H171 1H17 H 0 0 N N N 22.794 42.521 17.784 1.853 -0.332 -0.800 H171 44C 47 44C H172 2H17 H 0 0 N N N 21.738 43.510 18.692 1.904 -0.683 0.945 H172 44C 48 44C H181 1H18 H 0 0 N N N 20.688 43.673 16.537 -0.197 0.594 1.263 H181 44C 49 44C H182 2H18 H 0 0 N N N 19.704 42.468 17.244 -0.248 0.945 -0.481 H182 44C 50 44C H191 1H19 H 0 0 N N N 22.844 41.316 14.347 -2.408 -0.558 1.096 H191 44C 51 44C H192 2H19 H 0 0 N N N 22.915 42.816 15.118 -2.459 -0.207 -0.648 H192 44C 52 44C H201 1H20 H 0 0 N N N 20.160 41.357 15.190 -0.358 -1.484 -0.967 H201 44C 53 44C H202 2H20 H 0 0 N N N 21.418 40.658 16.128 -0.307 -1.835 0.777 H202 44C 54 44C H23 H23 H 0 1 N N N 20.679 40.462 12.637 -4.656 -3.987 -0.437 H23 44C 55 44C H24 H24 H 0 1 N N N 20.604 39.859 10.212 -7.078 -3.575 -0.283 H24 44C 56 44C H26 H26 H 0 1 N N N 22.241 43.662 9.059 -6.319 0.555 0.526 H26 44C 57 44C H27 H27 H 0 1 N N N 22.323 44.265 11.486 -3.899 0.138 0.378 H27 44C 58 44C H28 H28 H 0 1 N N N 20.837 40.661 7.955 -8.855 -1.964 0.033 H28 44C 59 44C H30 H30 H 0 1 N N N 19.749 43.594 7.983 -9.146 -0.550 2.595 H30 44C 60 44C H31 H31 H 0 1 N N N 19.180 44.867 6.061 -9.973 1.676 3.220 H31 44C 61 44C H32 H32 H 0 1 N N N 20.183 44.259 3.764 -9.999 3.502 1.572 H32 44C 62 44C H33 H33 H 0 1 N N N 21.735 42.312 3.483 -9.196 3.118 -0.716 H33 44C 63 44C H37 H37 H 0 1 N N N 23.503 39.173 5.875 ? ? ? H37 44C 64 # 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 44C C1 C2 SING Y N 1 44C C1 C6 DOUB Y N 2 44C C1 H1 SING N N 3 44C C2 C3 DOUB Y N 4 44C C2 H2 SING N N 5 44C C3 C4 SING Y N 6 44C C3 C7 SING Y N 7 44C C4 C5 DOUB Y N 8 44C C4 H4 SING N N 9 44C C5 C6 SING Y N 10 44C C5 H5 SING N N 11 44C C6 C13 SING N N 12 44C C7 C8 SING Y N 13 44C C7 C12 DOUB Y N 14 44C C8 C9 DOUB Y N 15 44C C8 H8 SING N N 16 44C C9 C10 SING Y N 17 44C C9 H9 SING N N 18 44C C10 C11 DOUB Y N 19 44C C10 O16 SING N N 20 44C C11 C12 SING Y N 21 44C C11 H11 SING N N 22 44C C12 H12 SING N N 23 44C C13 O14 SING N N 24 44C C13 O15 DOUB N N 25 44C O14 H14 SING N N 26 44C O16 C17 SING N N 27 44C C17 C18 SING N N 28 44C C17 H171 SING N N 29 44C C17 H172 SING N N 30 44C C18 C20 SING N N 31 44C C18 H181 SING N N 32 44C C18 H182 SING N N 33 44C C19 C20 SING N N 34 44C C19 O21 SING N N 35 44C C19 H191 SING N N 36 44C C19 H192 SING N N 37 44C C20 H201 SING N N 38 44C C20 H202 SING N N 39 44C O21 C22 SING N N 40 44C C22 C23 SING Y N 41 44C C22 C27 DOUB Y N 42 44C C23 C24 DOUB Y N 43 44C C23 H23 SING N N 44 44C C24 C25 SING Y N 45 44C C24 H24 SING N N 46 44C C25 C26 DOUB Y N 47 44C C25 N28 SING N N 48 44C C26 C27 SING Y N 49 44C C26 H26 SING N N 50 44C C27 H27 SING N N 51 44C N28 C29 SING N N 52 44C N28 H28 SING N N 53 44C C29 C30 SING Y N 54 44C C29 C34 DOUB Y N 55 44C C30 C31 DOUB Y N 56 44C C30 H30 SING N N 57 44C C31 C32 SING Y N 58 44C C31 H31 SING N N 59 44C C32 C33 DOUB Y N 60 44C C32 H32 SING N N 61 44C C33 C34 SING Y N 62 44C C33 H33 SING N N 63 44C C34 C35 SING N N 64 44C C35 O36 DOUB N N 65 44C C35 O37 SING N N 66 44C O37 H37 SING N N 67 # 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 44C SMILES ACDLabs 10.04 "O=C(O)c1ccc(cc1)c4ccc(OCCCCOc2ccc(cc2)Nc3ccccc3C(=O)O)cc4" 44C SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1ccc(cc1)c2ccc(OCCCCOc3ccc(Nc4ccccc4C(O)=O)cc3)cc2" 44C SMILES CACTVS 3.341 "OC(=O)c1ccc(cc1)c2ccc(OCCCCOc3ccc(Nc4ccccc4C(O)=O)cc3)cc2" 44C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C(=O)O)Nc2ccc(cc2)OCCCCOc3ccc(cc3)c4ccc(cc4)C(=O)O" 44C SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C(=O)O)Nc2ccc(cc2)OCCCCOc3ccc(cc3)c4ccc(cc4)C(=O)O" 44C InChI InChI 1.03 "InChI=1S/C30H27NO6/c32-29(33)23-9-7-21(8-10-23)22-11-15-25(16-12-22)36-19-3-4-20-37-26-17-13-24(14-18-26)31-28-6-2-1-5-27(28)30(34)35/h1-2,5-18,31H,3-4,19-20H2,(H,32,33)(H,34,35)" 44C InChIKey InChI 1.03 PBSDQYSNDJNJGR-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 44C "SYSTEMATIC NAME" ACDLabs 10.04 ;4'-(4-{4-[(2-carboxyphenyl)amino]phenoxy}butoxy)biphenyl-4-carboxylic acid ; 44C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[4-[4-[4-[(2-carboxyphenyl)amino]phenoxy]butoxy]phenyl]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 44C "Create component" 2005-12-19 RCSB 44C "Modify aromatic_flag" 2011-06-04 RCSB 44C "Modify descriptor" 2011-06-04 RCSB #