data_LF0
# 
_chem_comp.id                                    LF0 
_chem_comp.name                                  "(2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H27 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-12-21 
_chem_comp.pdbx_modified_date                    2013-04-26 
_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                        405.486 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LF0 
_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        4ID1 
_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 
LF0 C1  C1  C 0 1 Y N N 45.234 -15.181 28.331 -0.438 -1.108 -0.107 C1  LF0 1  
LF0 C2  C2  C 0 1 Y N N 46.125 -14.107 28.435 -1.562 -0.294 -0.039 C2  LF0 2  
LF0 C3  C3  C 0 1 Y N N 47.495 -14.328 28.235 -2.810 -0.863 0.182  C3  LF0 3  
LF0 N1  N1  N 0 1 Y N N 47.952 -15.587 27.932 -2.965 -2.157 0.331  N1  LF0 4  
LF0 C5  C5  C 0 1 Y N N 47.117 -16.642 27.825 -1.930 -3.001 0.278  C5  LF0 5  
LF0 C6  C6  C 0 1 Y N N 45.728 -16.466 28.017 -0.623 -2.505 0.050  C6  LF0 6  
LF0 C7  C7  C 0 1 Y N N 43.773 -14.954 28.539 0.907  -0.536 -0.341 C7  LF0 7  
LF0 C8  C8  C 0 1 Y N N 42.946 -14.945 27.416 1.198  0.100  -1.548 C8  LF0 8  
LF0 C9  C9  C 0 1 Y N N 41.586 -14.709 27.593 2.451  0.628  -1.759 C9  LF0 9  
LF0 C10 C10 C 0 1 Y N N 41.067 -14.487 28.872 3.432  0.531  -0.774 C10 LF0 10 
LF0 C11 C11 C 0 1 Y N N 41.882 -14.514 30.007 3.145  -0.098 0.427  C11 LF0 11 
LF0 C12 C12 C 0 1 Y N N 43.236 -14.759 29.831 1.887  -0.627 0.646  C12 LF0 12 
LF0 C13 C13 C 0 1 Y N N 44.874 -17.560 27.926 0.458  -3.395 -0.005 C13 LF0 13 
LF0 C14 C14 C 0 1 Y N N 45.373 -18.831 27.609 0.241  -4.730 0.161  C14 LF0 14 
LF0 C15 C15 C 0 1 Y N N 46.751 -18.996 27.400 -1.043 -5.222 0.385  C15 LF0 15 
LF0 C16 C16 C 0 1 Y N N 47.630 -17.914 27.526 -2.115 -4.386 0.439  C16 LF0 16 
LF0 C17 C17 C 0 1 N N N 48.521 -13.196 28.341 -4.020 0.032  0.253  C17 LF0 17 
LF0 C18 C18 C 0 1 N N S 45.604 -12.718 28.763 -1.428 1.198  -0.204 C18 LF0 18 
LF0 C19 C19 C 0 1 N N N 46.019 -12.325 30.180 -2.016 1.612  -1.529 C19 LF0 19 
LF0 O20 O20 O 0 1 N N N 46.123 -13.246 31.017 -1.454 1.193  -2.673 O20 LF0 20 
LF0 O21 O21 O 0 1 N N N 46.243 -11.131 30.497 -2.994 2.321  -1.561 O21 LF0 21 
LF0 O22 O22 O 0 1 N N N 46.111 -11.767 27.825 -2.125 1.859  0.854  O22 LF0 22 
LF0 C23 C23 C 0 1 N N N 45.423 -11.474 26.602 -1.565 3.122  1.219  C23 LF0 23 
LF0 C24 C24 C 0 1 N N N 43.915 -11.258 26.828 -1.586 4.059  0.010  C24 LF0 24 
LF0 C25 C25 C 0 1 N N N 45.678 -12.648 25.684 -2.387 3.735  2.355  C25 LF0 25 
LF0 C26 C26 C 0 1 N N N 46.052 -10.189 25.991 -0.121 2.923  1.685  C26 LF0 26 
LF0 O27 O27 O 0 1 N N N 39.741 -14.276 28.995 4.656  1.062  -1.028 O27 LF0 27 
LF0 C4  C4  C 0 1 N N N 39.206 -13.722 30.204 5.525  1.298  0.081  C4  LF0 28 
LF0 C20 C20 C 0 1 N N N 39.776 -14.542 31.371 5.574  0.025  0.936  C20 LF0 29 
LF0 C21 C21 C 0 1 N N N 41.309 -14.295 31.403 4.179  -0.216 1.518  C21 LF0 30 
LF0 H1  H1  H 0 1 N N N 43.352 -15.117 26.430 0.441  0.178  -2.315 H1  LF0 31 
LF0 H2  H2  H 0 1 N N N 40.927 -14.697 26.737 2.676  1.120  -2.694 H2  LF0 32 
LF0 H3  H3  H 0 1 N N N 43.887 -14.801 30.692 1.664  -1.115 1.583  H3  LF0 33 
LF0 H4  H4  H 0 1 N N N 43.816 -17.429 28.101 1.457  -3.024 -0.178 H4  LF0 34 
LF0 H5  H5  H 0 1 N N N 44.704 -19.675 27.526 1.075  -5.415 0.118  H5  LF0 35 
LF0 H6  H6  H 0 1 N N N 47.138 -19.970 27.139 -1.191 -6.284 0.510  H6  LF0 36 
LF0 H7  H7  H 0 1 N N N 48.692 -18.056 27.394 -3.104 -4.783 0.614  H7  LF0 37 
LF0 H8  H8  H 0 1 N N N 49.528 -13.593 28.145 -4.377 0.242  -0.755 H8  LF0 38 
LF0 H9  H9  H 0 1 N N N 48.285 -12.417 27.602 -4.807 -0.465 0.821  H9  LF0 39 
LF0 H10 H10 H 0 1 N N N 48.487 -12.764 29.352 -3.752 0.967  0.745  H10 LF0 40 
LF0 H11 H11 H 0 1 N N N 44.505 -12.737 28.716 -0.374 1.474  -0.173 H11 LF0 41 
LF0 H12 H12 H 0 1 N N N 46.381 -12.884 31.856 -1.866 1.484  -3.498 H12 LF0 42 
LF0 H13 H13 H 0 1 N N N 43.763 -10.399 27.498 -2.615 4.200  -0.322 H13 LF0 43 
LF0 H14 H14 H 0 1 N N N 43.424 -11.061 25.863 -1.158 5.022  0.289  H14 LF0 44 
LF0 H15 H15 H 0 1 N N N 43.480 -12.160 27.284 -1.000 3.622  -0.799 H15 LF0 45 
LF0 H16 H16 H 0 1 N N N 45.233 -13.556 26.117 -3.416 3.877  2.023  H16 LF0 46 
LF0 H17 H17 H 0 1 N N N 45.225 -12.450 24.701 -2.372 3.067  3.216  H17 LF0 47 
LF0 H18 H18 H 0 1 N N N 46.762 -12.792 25.565 -1.959 4.698  2.634  H18 LF0 48 
LF0 H19 H19 H 0 1 N N N 45.866 -9.336  26.660 0.307  3.886  1.964  H19 LF0 49 
LF0 H20 H20 H 0 1 N N N 47.136 -10.332 25.873 -0.106 2.255  2.547  H20 LF0 50 
LF0 H21 H21 H 0 1 N N N 45.599 -9.991  25.009 0.465  2.486  0.877  H21 LF0 51 
LF0 H22 H22 H 0 1 N N N 39.507 -12.668 30.301 6.525  1.536  -0.281 H22 LF0 52 
LF0 H23 H23 H 0 1 N N N 38.108 -13.790 30.196 5.142  2.126  0.677  H23 LF0 53 
LF0 H24 H24 H 0 1 N N N 39.322 -14.215 32.318 5.865  -0.823 0.316  H24 LF0 54 
LF0 H25 H25 H 0 1 N N N 39.570 -15.611 31.216 6.293  0.154  1.745  H25 LF0 55 
LF0 H26 H26 H 0 1 N N N 41.780 -14.996 32.108 3.976  0.525  2.292  H26 LF0 56 
LF0 H27 H27 H 0 1 N N N 41.508 -13.262 31.725 4.135  -1.214 1.953  H27 LF0 57 
# 
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 
LF0 C25 C23 SING N N 1  
LF0 C26 C23 SING N N 2  
LF0 C23 C24 SING N N 3  
LF0 C23 O22 SING N N 4  
LF0 C15 C16 DOUB Y N 5  
LF0 C15 C14 SING Y N 6  
LF0 C8  C9  DOUB Y N 7  
LF0 C8  C7  SING Y N 8  
LF0 C16 C5  SING Y N 9  
LF0 C9  C10 SING Y N 10 
LF0 C14 C13 DOUB Y N 11 
LF0 C5  N1  DOUB Y N 12 
LF0 C5  C6  SING Y N 13 
LF0 O22 C18 SING N N 14 
LF0 C13 C6  SING Y N 15 
LF0 N1  C3  SING Y N 16 
LF0 C6  C1  DOUB Y N 17 
LF0 C3  C17 SING N N 18 
LF0 C3  C2  DOUB Y N 19 
LF0 C1  C2  SING Y N 20 
LF0 C1  C7  SING N N 21 
LF0 C2  C18 SING N N 22 
LF0 C7  C12 DOUB Y N 23 
LF0 C18 C19 SING N N 24 
LF0 C10 O27 SING N N 25 
LF0 C10 C11 DOUB Y N 26 
LF0 O27 C4  SING N N 27 
LF0 C12 C11 SING Y N 28 
LF0 C11 C21 SING N N 29 
LF0 C19 O21 DOUB N N 30 
LF0 C19 O20 SING N N 31 
LF0 C4  C20 SING N N 32 
LF0 C20 C21 SING N N 33 
LF0 C8  H1  SING N N 34 
LF0 C9  H2  SING N N 35 
LF0 C12 H3  SING N N 36 
LF0 C13 H4  SING N N 37 
LF0 C14 H5  SING N N 38 
LF0 C15 H6  SING N N 39 
LF0 C16 H7  SING N N 40 
LF0 C17 H8  SING N N 41 
LF0 C17 H9  SING N N 42 
LF0 C17 H10 SING N N 43 
LF0 C18 H11 SING N N 44 
LF0 O20 H12 SING N N 45 
LF0 C24 H13 SING N N 46 
LF0 C24 H14 SING N N 47 
LF0 C24 H15 SING N N 48 
LF0 C25 H16 SING N N 49 
LF0 C25 H17 SING N N 50 
LF0 C25 H18 SING N N 51 
LF0 C26 H19 SING N N 52 
LF0 C26 H20 SING N N 53 
LF0 C26 H21 SING N N 54 
LF0 C4  H22 SING N N 55 
LF0 C4  H23 SING N N 56 
LF0 C20 H24 SING N N 57 
LF0 C20 H25 SING N N 58 
LF0 C21 H26 SING N N 59 
LF0 C21 H27 SING N N 60 
# 
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 
LF0 SMILES           ACDLabs              12.01 "O=C(O)C(OC(C)(C)C)c4c(nc1c(cccc1)c4c3ccc2OCCCc2c3)C"                                                                                                                   
LF0 InChI            InChI                1.03  "InChI=1S/C25H27NO4/c1-15-21(23(24(27)28)30-25(2,3)4)22(18-9-5-6-10-19(18)26-15)17-11-12-20-16(14-17)8-7-13-29-20/h5-6,9-12,14,23H,7-8,13H2,1-4H3,(H,27,28)/t23-/m0/s1" 
LF0 InChIKey         InChI                1.03  ZFERZAMPQIXCPM-QHCPKHFHSA-N                                                                                                                                             
LF0 SMILES_CANONICAL CACTVS               3.370 "Cc1nc2ccccc2c(c3ccc4OCCCc4c3)c1[C@H](OC(C)(C)C)C(O)=O"                                                                                                                 
LF0 SMILES           CACTVS               3.370 "Cc1nc2ccccc2c(c3ccc4OCCCc4c3)c1[CH](OC(C)(C)C)C(O)=O"                                                                                                                  
LF0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(c2ccccc2n1)c3ccc4c(c3)CCCO4)[C@@H](C(=O)O)OC(C)(C)C"                                                                                                            
LF0 SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1c(c(c2ccccc2n1)c3ccc4c(c3)CCCO4)C(C(=O)O)OC(C)(C)C"                                                                                                                 
# 
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 
LF0 "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid"                      
LF0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic 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 
LF0 "Create component" 2012-12-21 RCSB 
LF0 "Initial release"  2013-05-01 RCSB 
# 
