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 
# 
