data_FJS
# 
_chem_comp.id                                    FJS 
_chem_comp.name                                  "N-{3-[2,4-dihydroxy-5-(isoquinolin-4-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H23 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-07-09 
_chem_comp.pdbx_modified_date                    2016-07-08 
_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                        493.510 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FJS 
_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        5CF0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
FJS C10 C1  C 0 1 Y N N -4.165 -7.248  -23.474 -0.262 2.447  -1.816 C10 FJS 1  
FJS C13 C2  C 0 1 Y N N -1.554 -7.924  -24.099 -1.364 1.949  0.683  C13 FJS 2  
FJS C15 C3  C 0 1 Y N N -2.084 -11.902 -24.751 2.302  -1.590 0.307  C15 FJS 3  
FJS C17 C4  C 0 1 Y N N 0.298  -12.262 -24.895 1.675  -3.398 -1.164 C17 FJS 4  
FJS C21 C5  C 0 1 Y N N -3.523 -12.049 -25.172 3.352  -0.801 0.989  C21 FJS 5  
FJS C24 C6  C 0 1 N N N -1.610 -6.023  -20.294 -5.697 -0.085 0.512  C24 FJS 6  
FJS C28 C7  C 0 1 N N N -3.601 -4.617  -20.027 -8.226 0.388  0.860  C28 FJS 7  
FJS N01 N1  N 0 1 Y N N 0.229  -10.282 -20.840 -2.441 -2.489 0.292  N01 FJS 8  
FJS O02 O1  O 0 1 Y N N 0.012  -9.303  -20.004 -3.500 -1.920 0.391  O02 FJS 9  
FJS C03 C8  C 0 1 Y N N -0.788 -8.390  -20.474 -3.406 -0.594 0.208  C03 FJS 10 
FJS C04 C9  C 0 1 Y N N -1.165 -8.793  -21.792 -2.068 -0.330 -0.041 C04 FJS 11 
FJS C05 C10 C 0 1 Y N N -0.457 -10.064 -21.956 -1.454 -1.667 0.029  C05 FJS 12 
FJS C06 C11 C 0 1 Y N N -0.588 -10.906 -23.152 -0.024 -2.010 -0.158 C06 FJS 13 
FJS C07 C12 C 0 1 Y N N -2.043 -8.143  -22.813 -1.418 0.974  -0.313 C07 FJS 14 
FJS N08 N2  N 0 1 N N N -1.276 -7.284  -19.733 -4.439 0.327  0.257  N08 FJS 15 
FJS C09 C13 C 0 1 Y N N -3.356 -7.825  -22.506 -0.858 1.229  -1.564 C09 FJS 16 
FJS C11 C14 C 0 1 Y N N -3.672 -7.009  -24.750 -0.215 3.417  -0.824 C11 FJS 17 
FJS C12 C15 C 0 1 Y N N -2.358 -7.343  -25.074 -0.767 3.164  0.424  C12 FJS 18 
FJS C14 C16 C 0 1 Y N N -1.871 -11.125 -23.632 0.960  -1.265 0.485  C14 FJS 19 
FJS C16 C17 C 0 1 Y N N -0.992 -12.469 -25.394 2.657  -2.663 -0.522 C16 FJS 20 
FJS C18 C18 C 0 1 Y N N 0.500  -11.483 -23.768 0.338  -3.076 -0.990 C18 FJS 21 
FJS O19 O2  O 0 1 N N N 1.755  -11.321 -23.220 -0.621 -3.796 -1.626 O19 FJS 22 
FJS O20 O3  O 0 1 N N N -1.132 -13.175 -26.555 3.965  -2.981 -0.697 O20 FJS 23 
FJS O22 O4  O 0 1 N N N -4.493 -6.441  -25.698 0.373  4.616  -1.076 O22 FJS 24 
FJS C23 C19 C 0 1 N N N -4.084 -6.443  -27.019 0.387  5.568  -0.011 C23 FJS 25 
FJS C25 C20 C 0 1 N N N -2.317 -5.067  -19.391 -6.821 0.917  0.566  C25 FJS 26 
FJS O26 O5  O 0 1 N N N -1.132 -5.684  -21.379 -5.924 -1.261 0.698  O26 FJS 27 
FJS C27 C21 C 0 1 N N N -2.421 -3.705  -19.998 -7.868 0.865  -0.549 C27 FJS 28 
FJS C29 C22 C 0 1 Y N N -6.225 -12.085 -25.705 5.274  0.635  2.359  C29 FJS 29 
FJS N30 N3  N 0 1 Y N N -5.483 -11.018 -26.054 4.391  -0.101 2.993  N30 FJS 30 
FJS C31 C23 C 0 1 Y N N -4.162 -10.956 -25.757 3.457  -0.802 2.370  C31 FJS 31 
FJS C32 C24 C 0 1 Y N N -5.657 -13.191 -25.009 5.263  0.704  0.956  C32 FJS 32 
FJS C33 C25 C 0 1 Y N N -4.316 -13.155 -24.699 4.280  -0.031 0.245  C33 FJS 33 
FJS C34 C26 C 0 1 Y N N -3.740 -14.247 -23.993 4.252  0.023  -1.153 C34 FJS 34 
FJS C35 C27 C 0 1 Y N N -4.532 -15.347 -23.635 5.171  0.782  -1.814 C35 FJS 35 
FJS C36 C28 C 0 1 Y N N -5.895 -15.384 -23.957 6.138  1.505  -1.118 C36 FJS 36 
FJS C37 C29 C 0 1 Y N N -6.469 -14.316 -24.636 6.195  1.474  0.242  C37 FJS 37 
FJS H1  H1  H 0 1 N N N -5.184 -6.983  -23.234 0.172  2.645  -2.785 H1  FJS 38 
FJS H2  H2  H 0 1 N N N -0.541 -8.208  -24.341 -1.798 1.755  1.653  H2  FJS 39 
FJS H3  H3  H 0 1 N N N 1.144  -12.713 -25.393 1.951  -4.221 -1.807 H3  FJS 40 
FJS H4  H4  H 0 1 N N N -4.479 -4.401  -19.401 -8.337 -0.686 1.014  H4  FJS 41 
FJS H5  H5  H 0 1 N N N -3.929 -5.062  -20.978 -8.889 1.019  1.452  H5  FJS 42 
FJS H6  H6  H 0 1 N N N -1.393 -7.400  -18.747 -4.258 1.268  0.108  H6  FJS 43 
FJS H7  H7  H 0 1 N N N -3.747 -8.025  -21.519 -0.891 0.473  -2.335 H7  FJS 44 
FJS H8  H8  H 0 1 N N N -1.971 -7.154  -26.064 -0.728 3.921  1.194  H8  FJS 45 
FJS H9  H9  H 0 1 N N N -2.714 -10.681 -23.123 0.684  -0.437 1.120  H9  FJS 46 
FJS H10 H10 H 0 1 N N N 1.698  -10.757 -22.457 -0.994 -4.511 -1.093 H10 FJS 47 
FJS H11 H11 H 0 1 N N N -2.053 -13.240 -26.777 4.385  -2.525 -1.438 H11 FJS 48 
FJS H12 H12 H 0 1 N N N -4.849 -5.955  -27.641 0.923  5.152  0.842  H12 FJS 49 
FJS H13 H13 H 0 1 N N N -3.134 -5.896  -27.109 0.885  6.479  -0.344 H13 FJS 50 
FJS H14 H14 H 0 1 N N N -3.943 -7.480  -27.358 -0.637 5.800  0.282  H14 FJS 51 
FJS H15 H15 H 0 1 N N N -2.253 -5.184  -18.299 -6.559 1.897  0.965  H15 FJS 52 
FJS H16 H16 H 0 1 N N N -1.881 -3.476  -20.929 -7.743 0.106  -1.321 H16 FJS 53 
FJS H17 H17 H 0 1 N N N -2.431 -2.815  -19.351 -8.294 1.811  -0.883 H17 FJS 54 
FJS H18 H18 H 0 1 N N N -7.275 -12.103 -25.958 6.014  1.188  2.918  H18 FJS 55 
FJS H19 H19 H 0 1 N N N -3.603 -10.058 -25.974 2.761  -1.388 2.952  H19 FJS 56 
FJS H20 H20 H 0 1 N N N -2.692 -14.229 -23.733 3.508  -0.533 -1.704 H20 FJS 57 
FJS H21 H21 H 0 1 N N N -4.086 -16.176 -23.105 5.150  0.824  -2.893 H21 FJS 58 
FJS H22 H22 H 0 1 N N N -6.496 -16.237 -23.679 6.855  2.098  -1.667 H22 FJS 59 
FJS H23 H23 H 0 1 N N N -7.520 -14.332 -24.882 6.950  2.040  0.768  H23 FJS 60 
# 
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 
FJS C23 O22 SING N N 1  
FJS O20 C16 SING N N 2  
FJS N30 C31 DOUB Y N 3  
FJS N30 C29 SING Y N 4  
FJS C31 C21 SING Y N 5  
FJS C29 C32 DOUB Y N 6  
FJS O22 C11 SING N N 7  
FJS C16 C17 DOUB Y N 8  
FJS C16 C15 SING Y N 9  
FJS C21 C15 SING N N 10 
FJS C21 C33 DOUB Y N 11 
FJS C12 C11 DOUB Y N 12 
FJS C12 C13 SING Y N 13 
FJS C32 C33 SING Y N 14 
FJS C32 C37 SING Y N 15 
FJS C17 C18 SING Y N 16 
FJS C15 C14 DOUB Y N 17 
FJS C11 C10 SING Y N 18 
FJS C33 C34 SING Y N 19 
FJS C37 C36 DOUB Y N 20 
FJS C13 C07 DOUB Y N 21 
FJS C34 C35 DOUB Y N 22 
FJS C36 C35 SING Y N 23 
FJS C18 O19 SING N N 24 
FJS C18 C06 DOUB Y N 25 
FJS C14 C06 SING Y N 26 
FJS C10 C09 DOUB Y N 27 
FJS C06 C05 SING N N 28 
FJS C07 C09 SING Y N 29 
FJS C07 C04 SING N N 30 
FJS C05 C04 SING Y N 31 
FJS C05 N01 DOUB Y N 32 
FJS C04 C03 DOUB Y N 33 
FJS O26 C24 DOUB N N 34 
FJS N01 O02 SING Y N 35 
FJS C03 O02 SING Y N 36 
FJS C03 N08 SING N N 37 
FJS C24 N08 SING N N 38 
FJS C24 C25 SING N N 39 
FJS C28 C27 SING N N 40 
FJS C28 C25 SING N N 41 
FJS C27 C25 SING N N 42 
FJS C10 H1  SING N N 43 
FJS C13 H2  SING N N 44 
FJS C17 H3  SING N N 45 
FJS C28 H4  SING N N 46 
FJS C28 H5  SING N N 47 
FJS N08 H6  SING N N 48 
FJS C09 H7  SING N N 49 
FJS C12 H8  SING N N 50 
FJS C14 H9  SING N N 51 
FJS O19 H10 SING N N 52 
FJS O20 H11 SING N N 53 
FJS C23 H12 SING N N 54 
FJS C23 H13 SING N N 55 
FJS C23 H14 SING N N 56 
FJS C25 H15 SING N N 57 
FJS C27 H16 SING N N 58 
FJS C27 H17 SING N N 59 
FJS C29 H18 SING N N 60 
FJS C31 H19 SING N N 61 
FJS C34 H20 SING N N 62 
FJS C35 H21 SING N N 63 
FJS C36 H22 SING N N 64 
FJS C37 H23 SING N N 65 
# 
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 
FJS SMILES           ACDLabs              12.01 "c1cc(ccc1OC)c2c(onc2c5cc(c3c4c(cnc3)cccc4)c(cc5O)O)NC(C6CC6)=O"                                                                                                                       
FJS InChI            InChI                1.03  "InChI=1S/C29H23N3O5/c1-36-19-10-8-16(9-11-19)26-27(32-37-29(26)31-28(35)17-6-7-17)22-12-21(24(33)13-25(22)34)23-15-30-14-18-4-2-3-5-20(18)23/h2-5,8-15,17,33-34H,6-7H2,1H3,(H,31,35)" 
FJS InChIKey         InChI                1.03  MNRGCENZNLYERC-UHFFFAOYSA-N                                                                                                                                                            
FJS SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)c2c(NC(=O)C3CC3)onc2c4cc(c(O)cc4O)c5cncc6ccccc56"                                                                                                                         
FJS SMILES           CACTVS               3.385 "COc1ccc(cc1)c2c(NC(=O)C3CC3)onc2c4cc(c(O)cc4O)c5cncc6ccccc56"                                                                                                                         
FJS SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)c2c(noc2NC(=O)C3CC3)c4cc(c(cc4O)O)c5cncc6c5cccc6"                                                                                                                         
FJS SMILES           "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)c2c(noc2NC(=O)C3CC3)c4cc(c(cc4O)O)c5cncc6c5cccc6"                                                                                                                         
# 
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 
FJS "SYSTEMATIC NAME" ACDLabs              12.01 "N-{3-[2,4-dihydroxy-5-(isoquinolin-4-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide"   
FJS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[3-[5-isoquinolin-4-yl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]cyclopropanecarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FJS "Create component" 2015-07-09 PDBJ 
FJS "Initial release"  2016-07-13 RCSB 
# 
