data_1MF # _chem_comp.id 1MF _chem_comp.name ;4-{[(4-carboxybutyl)(2-{2-[(4'-phenoxybiphenyl-4-yl)methoxy]phenyl}ethyl)amino]methyl}benzoic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H39 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-27 _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 629.741 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1MF _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 4JQH _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 1MF OAD OAD O 0 1 N N N -19.010 -15.958 2.852 6.247 -6.361 1.267 OAD 1MF 1 1MF CBK CBK C 0 1 N N N -19.819 -15.169 2.337 5.872 -5.383 2.113 CBK 1MF 2 1MF OAB OAB O 0 1 N N N -20.768 -15.594 1.627 5.606 -5.647 3.268 OAB 1MF 3 1MF CBP CBP C 0 1 Y N N -19.662 -13.701 2.642 5.786 -3.987 1.636 CBP 1MF 4 1MF CAU CAU C 0 1 Y N N -18.655 -13.260 3.512 5.397 -2.970 2.510 CAU 1MF 5 1MF CAM CAM C 0 1 Y N N -18.531 -11.887 3.810 5.319 -1.669 2.058 CAM 1MF 6 1MF CAT CAT C 0 1 Y N N -20.548 -12.771 2.094 6.097 -3.679 0.310 CAT 1MF 7 1MF CAL CAL C 0 1 Y N N -20.423 -11.413 2.398 6.014 -2.373 -0.128 CAL 1MF 8 1MF CBM CBM C 0 1 Y N N -19.424 -10.955 3.264 5.623 -1.371 0.742 CBM 1MF 9 1MF CBG CBG C 0 1 N N N -19.317 -9.459 3.558 5.535 0.052 0.255 CBG 1MF 10 1MF NBU NBU N 0 1 N N N -19.930 -8.930 4.815 4.183 0.310 -0.261 NBU 1MF 11 1MF CBD CBD C 0 1 N N N -20.679 -9.970 5.554 3.919 -0.488 -1.465 CBD 1MF 12 1MF CBA CBA C 0 1 N N N -21.788 -9.569 6.536 2.416 -0.498 -1.750 CBA 1MF 13 1MF CAZ CAZ C 0 1 N N N -23.204 -9.997 6.098 2.125 -1.437 -2.924 CAZ 1MF 14 1MF CBB CBB C 0 1 N N N -23.262 -11.335 5.342 0.622 -1.447 -3.208 CBB 1MF 15 1MF CBJ CBJ C 0 1 N N N -24.651 -11.742 4.880 0.336 -2.372 -4.364 CBJ 1MF 16 1MF OAC OAC O 0 1 N N N -24.784 -12.846 4.317 1.242 -2.961 -4.904 OAC 1MF 17 1MF OAA OAA O 0 1 N N N -25.630 -10.991 5.054 -0.924 -2.539 -4.793 OAA 1MF 18 1MF CBE CBE C 0 1 N N N -20.682 -7.647 4.630 3.985 1.742 -0.524 CBE 1MF 19 1MF CBC CBC C 0 1 N N N -20.182 -6.769 3.470 3.948 2.503 0.802 CBC 1MF 20 1MF CBS CBS C 0 1 Y N N -19.867 -5.319 3.848 3.837 3.981 0.530 CBS 1MF 21 1MF CAP CAP C 0 1 Y N N -20.875 -4.495 4.360 4.975 4.765 0.491 CAP 1MF 22 1MF CAH CAH C 0 1 Y N N -20.582 -3.174 4.713 4.874 6.120 0.241 CAH 1MF 23 1MF CAI CAI C 0 1 Y N N -19.287 -2.666 4.515 3.635 6.696 0.028 CAI 1MF 24 1MF CAQ CAQ C 0 1 Y N N -18.281 -3.474 3.962 2.494 5.918 0.066 CAQ 1MF 25 1MF CBT CBT C 0 1 Y N N -18.574 -4.799 3.629 2.593 4.556 0.312 CBT 1MF 26 1MF OBH OBH O 0 1 N N N -17.627 -5.631 3.068 1.473 3.787 0.344 OBH 1MF 27 1MF CBF CBF C 0 1 N N N -16.242 -5.367 2.684 0.227 4.446 0.110 CBF 1MF 28 1MF CBL CBL C 0 1 Y N N -15.585 -6.623 2.264 -0.894 3.441 0.184 CBL 1MF 29 1MF CAO CAO C 0 1 Y N N -16.400 -7.743 2.308 -1.516 3.191 1.394 CAO 1MF 30 1MF CAW CAW C 0 1 Y N N -15.922 -8.988 1.944 -2.543 2.272 1.467 CAW 1MF 31 1MF CBQ CBQ C 0 1 Y N N -14.606 -9.151 1.546 -2.953 1.596 0.320 CBQ 1MF 32 1MF CAV CAV C 0 1 Y N N -13.774 -8.020 1.504 -2.323 1.852 -0.896 CAV 1MF 33 1MF CAN CAN C 0 1 Y N N -14.260 -6.747 1.861 -1.301 2.777 -0.959 CAN 1MF 34 1MF CBR CBR C 0 1 Y N N -14.216 -10.449 1.207 -4.056 0.607 0.392 CBR 1MF 35 1MF CAY CAY C 0 1 Y N N -15.157 -11.483 1.313 -4.465 -0.069 -0.756 CAY 1MF 36 1MF CAS CAS C 0 1 Y N N -14.830 -12.800 0.992 -5.491 -0.988 -0.686 CAS 1MF 37 1MF CBO CBO C 0 1 Y N N -13.544 -13.113 0.551 -6.116 -1.241 0.528 CBO 1MF 38 1MF CAR CAR C 0 1 Y N N -12.596 -12.088 0.457 -5.711 -0.569 1.674 CAR 1MF 39 1MF CAX CAX C 0 1 Y N N -12.926 -10.767 0.780 -4.682 0.347 1.611 CAX 1MF 40 1MF OBI OBI O 0 1 N N N -13.260 -14.433 0.259 -7.127 -2.146 0.595 OBI 1MF 41 1MF CBN CBN C 0 1 Y N N -12.311 -14.910 -0.618 -8.399 -1.677 0.681 CBN 1MF 42 1MF CAJ CAJ C 0 1 Y N N -11.242 -14.131 -1.069 -8.647 -0.316 0.569 CAJ 1MF 43 1MF CAF CAF C 0 1 Y N N -10.313 -14.656 -1.962 -9.942 0.158 0.657 CAF 1MF 44 1MF CAE CAE C 0 1 Y N N -10.441 -15.972 -2.405 -10.990 -0.722 0.855 CAE 1MF 45 1MF CAG CAG C 0 1 Y N N -11.497 -16.758 -1.949 -10.745 -2.078 0.967 CAG 1MF 46 1MF CAK CAK C 0 1 Y N N -12.428 -16.226 -1.061 -9.453 -2.558 0.875 CAK 1MF 47 1MF H1 H1 H 0 1 N N N -19.242 -16.849 2.617 6.290 -7.259 1.625 H1 1MF 48 1MF H2 H2 H 0 1 N N N -17.974 -13.972 3.954 5.159 -3.201 3.538 H2 1MF 49 1MF H3 H3 H 0 1 N N N -17.741 -11.551 4.465 5.019 -0.881 2.734 H3 1MF 50 1MF H4 H4 H 0 1 N N N -21.334 -13.103 1.432 6.402 -4.460 -0.370 H4 1MF 51 1MF H5 H5 H 0 1 N N N -21.109 -10.705 1.957 6.255 -2.133 -1.153 H5 1MF 52 1MF H6 H6 H 0 1 N N N -18.246 -9.211 3.591 5.744 0.732 1.081 H6 1MF 53 1MF H7 H7 H 0 1 N N N -19.791 -8.929 2.719 6.263 0.211 -0.540 H7 1MF 54 1MF H9 H9 H 0 1 N N N -21.144 -10.622 4.800 4.446 -0.052 -2.314 H9 1MF 55 1MF H10 H10 H 0 1 N N N -19.939 -10.545 6.130 4.266 -1.509 -1.308 H10 1MF 56 1MF H11 H11 H 0 1 N N N -21.572 -10.034 7.509 1.881 -0.846 -0.867 H11 1MF 57 1MF H12 H12 H 0 1 N N N -21.776 -8.474 6.642 2.087 0.510 -2.002 H12 1MF 58 1MF H13 H13 H 0 1 N N N -23.612 -9.214 5.442 2.660 -1.090 -3.807 H13 1MF 59 1MF H14 H14 H 0 1 N N N -23.830 -10.084 6.998 2.454 -2.445 -2.672 H14 1MF 60 1MF H15 H15 H 0 1 N N N -22.878 -12.122 6.008 0.087 -1.794 -2.325 H15 1MF 61 1MF H16 H16 H 0 1 N N N -22.615 -11.256 4.456 0.293 -0.439 -3.460 H16 1MF 62 1MF H17 H17 H 0 1 N N N -26.411 -11.401 4.702 -1.058 -3.142 -5.537 H17 1MF 63 1MF H18 H18 H 0 1 N N N -20.600 -7.065 5.560 4.806 2.116 -1.135 H18 1MF 64 1MF H19 H19 H 0 1 N N N -21.738 -7.893 4.443 3.043 1.887 -1.053 H19 1MF 65 1MF H20 H20 H 0 1 N N N -20.958 -6.758 2.691 3.087 2.176 1.385 H20 1MF 66 1MF H21 H21 H 0 1 N N N -19.265 -7.224 3.068 4.862 2.305 1.361 H21 1MF 67 1MF H22 H22 H 0 1 N N N -21.877 -4.878 4.482 5.944 4.317 0.656 H22 1MF 68 1MF H23 H23 H 0 1 N N N -21.350 -2.545 5.137 5.764 6.731 0.212 H23 1MF 69 1MF H24 H24 H 0 1 N N N -19.064 -1.646 4.790 3.559 7.756 -0.167 H24 1MF 70 1MF H25 H25 H 0 1 N N N -17.291 -3.076 3.796 1.527 6.368 -0.100 H25 1MF 71 1MF H26 H26 H 0 1 N N N -15.701 -4.942 3.542 0.076 5.215 0.867 H26 1MF 72 1MF H27 H27 H 0 1 N N N -16.226 -4.651 1.849 0.238 4.906 -0.878 H27 1MF 73 1MF H28 H28 H 0 1 N N N -17.425 -7.642 2.632 -1.197 3.715 2.283 H28 1MF 74 1MF H29 H29 H 0 1 N N N -16.582 -9.842 1.970 -3.028 2.077 2.412 H29 1MF 75 1MF H30 H30 H 0 1 N N N -12.745 -8.128 1.193 -2.636 1.331 -1.789 H30 1MF 76 1MF H31 H31 H 0 1 N N N -13.614 -5.882 1.822 -0.811 2.977 -1.901 H31 1MF 77 1MF H32 H32 H 0 1 N N N -16.157 -11.254 1.651 -3.980 0.128 -1.701 H32 1MF 78 1MF H33 H33 H 0 1 N N N -15.573 -13.578 1.085 -5.809 -1.511 -1.575 H33 1MF 79 1MF H34 H34 H 0 1 N N N -11.593 -12.320 0.130 -6.199 -0.768 2.617 H34 1MF 80 1MF H35 H35 H 0 1 N N N -12.180 -9.991 0.699 -4.367 0.868 2.502 H35 1MF 81 1MF H36 H36 H 0 1 N N N -11.136 -13.114 -0.722 -7.829 0.371 0.414 H36 1MF 82 1MF H37 H37 H 0 1 N N N -9.494 -14.045 -2.312 -10.135 1.217 0.570 H37 1MF 83 1MF H38 H38 H 0 1 N N N -9.723 -16.381 -3.100 -12.001 -0.349 0.924 H38 1MF 84 1MF H39 H39 H 0 1 N N N -11.593 -17.780 -2.284 -11.565 -2.763 1.123 H39 1MF 85 1MF H40 H40 H 0 1 N N N -13.247 -16.838 -0.713 -9.263 -3.618 0.962 H40 1MF 86 # 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 1MF CAE CAF DOUB Y N 1 1MF CAE CAG SING Y N 2 1MF CAF CAJ SING Y N 3 1MF CAG CAK DOUB Y N 4 1MF CAJ CBN DOUB Y N 5 1MF CAK CBN SING Y N 6 1MF CBN OBI SING N N 7 1MF OBI CBO SING N N 8 1MF CAR CBO DOUB Y N 9 1MF CAR CAX SING Y N 10 1MF CBO CAS SING Y N 11 1MF CAX CBR DOUB Y N 12 1MF CAS CAY DOUB Y N 13 1MF CBR CAY SING Y N 14 1MF CBR CBQ SING N N 15 1MF CAV CBQ DOUB Y N 16 1MF CAV CAN SING Y N 17 1MF CBQ CAW SING Y N 18 1MF OAB CBK DOUB N N 19 1MF CAN CBL DOUB Y N 20 1MF CAW CAO DOUB Y N 21 1MF CAT CAL DOUB Y N 22 1MF CAT CBP SING Y N 23 1MF CBL CAO SING Y N 24 1MF CBL CBF SING N N 25 1MF CBK CBP SING N N 26 1MF CBK OAD SING N N 27 1MF CAL CBM SING Y N 28 1MF CBP CAU DOUB Y N 29 1MF CBF OBH SING N N 30 1MF OBH CBT SING N N 31 1MF CBM CBG SING N N 32 1MF CBM CAM DOUB Y N 33 1MF CBC CBS SING N N 34 1MF CBC CBE SING N N 35 1MF CAU CAM SING Y N 36 1MF CBG NBU SING N N 37 1MF CBT CBS DOUB Y N 38 1MF CBT CAQ SING Y N 39 1MF CBS CAP SING Y N 40 1MF CAQ CAI DOUB Y N 41 1MF OAC CBJ DOUB N N 42 1MF CAP CAH DOUB Y N 43 1MF CAI CAH SING Y N 44 1MF CBE NBU SING N N 45 1MF NBU CBD SING N N 46 1MF CBJ OAA SING N N 47 1MF CBJ CBB SING N N 48 1MF CBB CAZ SING N N 49 1MF CBD CBA SING N N 50 1MF CAZ CBA SING N N 51 1MF OAD H1 SING N N 52 1MF CAU H2 SING N N 53 1MF CAM H3 SING N N 54 1MF CAT H4 SING N N 55 1MF CAL H5 SING N N 56 1MF CBG H6 SING N N 57 1MF CBG H7 SING N N 58 1MF CBD H9 SING N N 59 1MF CBD H10 SING N N 60 1MF CBA H11 SING N N 61 1MF CBA H12 SING N N 62 1MF CAZ H13 SING N N 63 1MF CAZ H14 SING N N 64 1MF CBB H15 SING N N 65 1MF CBB H16 SING N N 66 1MF OAA H17 SING N N 67 1MF CBE H18 SING N N 68 1MF CBE H19 SING N N 69 1MF CBC H20 SING N N 70 1MF CBC H21 SING N N 71 1MF CAP H22 SING N N 72 1MF CAH H23 SING N N 73 1MF CAI H24 SING N N 74 1MF CAQ H25 SING N N 75 1MF CBF H26 SING N N 76 1MF CBF H27 SING N N 77 1MF CAO H28 SING N N 78 1MF CAW H29 SING N N 79 1MF CAV H30 SING N N 80 1MF CAN H31 SING N N 81 1MF CAY H32 SING N N 82 1MF CAS H33 SING N N 83 1MF CAR H34 SING N N 84 1MF CAX H35 SING N N 85 1MF CAJ H36 SING N N 86 1MF CAF H37 SING N N 87 1MF CAE H38 SING N N 88 1MF CAG H39 SING N N 89 1MF CAK H40 SING N N 90 # 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 1MF SMILES ACDLabs 12.01 "O=C(O)c1ccc(cc1)CN(CCCCC(=O)O)CCc5ccccc5OCc4ccc(c3ccc(Oc2ccccc2)cc3)cc4" 1MF InChI InChI 1.03 "InChI=1S/C40H39NO6/c42-39(43)12-6-7-26-41(28-30-13-19-35(20-14-30)40(44)45)27-25-34-8-4-5-11-38(34)46-29-31-15-17-32(18-16-31)33-21-23-37(24-22-33)47-36-9-2-1-3-10-36/h1-5,8-11,13-24H,6-7,12,25-29H2,(H,42,43)(H,44,45)" 1MF InChIKey InChI 1.03 KJMQIQGZRNYQSS-UHFFFAOYSA-N 1MF SMILES_CANONICAL CACTVS 3.370 "OC(=O)CCCCN(CCc1ccccc1OCc2ccc(cc2)c3ccc(Oc4ccccc4)cc3)Cc5ccc(cc5)C(O)=O" 1MF SMILES CACTVS 3.370 "OC(=O)CCCCN(CCc1ccccc1OCc2ccc(cc2)c3ccc(Oc4ccccc4)cc3)Cc5ccc(cc5)C(O)=O" 1MF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Oc2ccc(cc2)c3ccc(cc3)COc4ccccc4CCN(CCCCC(=O)O)Cc5ccc(cc5)C(=O)O" 1MF SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Oc2ccc(cc2)c3ccc(cc3)COc4ccccc4CCN(CCCCC(=O)O)Cc5ccc(cc5)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 1MF "SYSTEMATIC NAME" ACDLabs 12.01 ;4-{[(4-carboxybutyl)(2-{2-[(4'-phenoxybiphenyl-4-yl)methoxy]phenyl}ethyl)amino]methyl}benzoic acid ; 1MF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[(5-oxidanyl-5-oxidanylidene-pentyl)-[2-[2-[[4-(4-phenoxyphenyl)phenyl]methoxy]phenyl]ethyl]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 1MF "Create component" 2013-03-27 RCSB 1MF "Initial release" 2013-11-20 RCSB #