data_6FF
# 
_chem_comp.id                                    6FF 
_chem_comp.name                                  "5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzene-1-sulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H19 F N4 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-03-30 
_chem_comp.pdbx_modified_date                    2017-12-01 
_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                        422.431 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6FF 
_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        5J27 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
6FF C1  C1  C 0 1 Y N N -0.029 32.140 25.666 -1.292 2.601  -0.164 C1  6FF 1  
6FF C2  C2  C 0 1 Y N N -1.266 32.360 25.021 -0.247 3.422  0.233  C2  6FF 2  
6FF C3  C3  C 0 1 Y N N -1.288 33.083 23.831 1.019  2.893  0.416  C3  6FF 3  
6FF C9  C4  C 0 1 N N N -0.124 34.512 22.136 2.590  0.956  0.391  C9  6FF 4  
6FF C12 C5  C 0 1 N N N 0.241  36.263 20.830 4.239  -0.511 0.548  C12 6FF 5  
6FF C14 C6  C 0 1 Y N N 1.170  36.441 23.097 2.026  -1.435 0.047  C14 6FF 6  
6FF C15 C7  C 0 1 Y N N 2.546  36.628 22.959 1.803  -1.836 -1.265 C15 6FF 7  
6FF C16 C8  C 0 1 Y N N 3.279  37.300 23.954 0.928  -2.874 -1.529 C16 6FF 8  
6FF C19 C9  C 0 1 Y N N 0.509  36.968 24.221 1.371  -2.079 1.087  C19 6FF 9  
6FF C27 C10 C 0 1 N N N 6.082  29.885 22.997 -4.174 -3.101 2.151  C27 6FF 10 
6FF C4  C11 C 0 1 Y N N -0.104 33.656 23.333 1.241  1.528  0.198  C4  6FF 11 
6FF C5  C12 C 0 1 Y N N 1.117  33.400 23.957 0.184  0.709  -0.202 C5  6FF 12 
6FF C6  C13 C 0 1 Y N N 1.154  32.732 25.171 -1.074 1.245  -0.376 C6  6FF 13 
6FF O7  O1  O 0 1 N N N -0.015 31.437 26.824 -2.533 3.123  -0.343 O7  6FF 14 
6FF O8  O2  O 0 1 N N N -2.449 33.276 23.152 2.043  3.696  0.804  O8  6FF 15 
6FF N10 N1  N 0 1 N N N -0.728 34.250 20.996 3.672  1.631  0.663  N10 6FF 16 
6FF N11 N2  N 0 1 N N N -0.484 35.342 20.153 4.735  0.724  0.768  N11 6FF 17 
6FF N13 N3  N 0 1 N N N 0.465  35.772 22.071 2.917  -0.386 0.320  N13 6FF 18 
6FF C17 C14 C 0 1 Y N N 2.615  37.799 25.074 0.278  -3.513 -0.490 C17 6FF 19 
6FF C18 C15 C 0 1 Y N N 1.239  37.627 25.214 0.499  -3.115 0.816  C18 6FF 20 
6FF O20 O3  O 0 1 N N N 0.626  37.351 20.411 4.871  -1.553 0.561  O20 6FF 21 
6FF S21 S1  S 0 1 N N N 2.757  32.464 25.894 -2.407 0.209  -0.881 S21 6FF 22 
6FF O22 O4  O 0 1 N N N 3.643  33.462 25.367 -3.050 0.879  -1.957 O22 6FF 23 
6FF O23 O5  O 0 1 N N N 2.504  32.374 27.297 -1.877 -1.104 -0.988 O23 6FF 24 
6FF N24 N4  N 0 1 N N N 3.175  30.996 25.239 -3.498 0.172  0.365  N24 6FF 25 
6FF C25 C16 C 0 1 N N N 4.107  30.933 24.094 -3.385 -0.850 1.407  C25 6FF 26 
6FF C26 C17 C 0 1 N N N 5.313  30.000 24.314 -4.292 -2.033 1.062  C26 6FF 27 
6FF C28 C18 C 0 1 N N N 2.467  29.780 25.680 -4.576 1.163  0.424  C28 6FF 28 
6FF F29 F1  F 0 1 N N N 3.142  36.119 21.863 2.438  -1.211 -2.281 F29 6FF 29 
6FF H1  H1  H 0 1 N N N -2.181 31.973 25.444 -0.422 4.475  0.401  H1  6FF 30 
6FF H2  H2  H 0 1 N N N 4.346  37.428 23.851 0.753  -3.187 -2.548 H2  6FF 31 
6FF H3  H3  H 0 1 N N N -0.562 36.864 24.317 1.543  -1.770 2.108  H3  6FF 32 
6FF H4  H4  H 0 1 N N N 6.948  29.221 23.134 -4.820 -3.944 1.905  H4  6FF 33 
6FF H5  H5  H 0 1 N N N 5.421  29.469 22.222 -3.140 -3.442 2.215  H5  6FF 34 
6FF H6  H6  H 0 1 N N N 6.429  30.882 22.687 -4.477 -2.679 3.109  H6  6FF 35 
6FF H7  H7  H 0 1 N N N 2.037  33.723 23.493 0.351  -0.344 -0.371 H7  6FF 36 
6FF H8  H8  H 0 1 N N N 0.815  31.570 27.266 -2.701 3.441  -1.240 H8  6FF 37 
6FF H9  H9  H 0 1 N N N -3.158 32.834 23.604 2.148  3.763  1.763  H9  6FF 38 
6FF H10 H10 H 0 1 N N N -0.795 35.427 19.206 5.660  0.944  0.960  H10 6FF 39 
6FF H11 H11 H 0 1 N N N 3.171  38.322 25.838 -0.405 -4.323 -0.698 H11 6FF 40 
6FF H12 H12 H 0 1 N N N 0.736  38.004 26.092 -0.011 -3.616 1.626  H12 6FF 41 
6FF H13 H13 H 0 1 N N N 4.486  31.947 23.901 -2.352 -1.191 1.471  H13 6FF 42 
6FF H14 H14 H 0 1 N N N 3.550  30.576 23.215 -3.688 -0.428 2.365  H14 6FF 43 
6FF H15 H15 H 0 1 N N N 4.961  29.006 24.627 -3.989 -2.456 0.104  H15 6FF 44 
6FF H16 H16 H 0 1 N N N 5.969  30.418 25.092 -5.325 -1.692 0.998  H16 6FF 45 
6FF H17 H17 H 0 1 N N N 1.823  30.021 26.538 -5.448 0.783  -0.109 H17 6FF 46 
6FF H18 H18 H 0 1 N N N 1.849  29.396 24.855 -4.840 1.351  1.465  H18 6FF 47 
6FF H19 H19 H 0 1 N N N 3.201  29.016 25.976 -4.242 2.091  -0.040 H19 6FF 48 
# 
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 
6FF N11 C12 SING N N 1  
6FF N11 N10 SING N N 2  
6FF O20 C12 DOUB N N 3  
6FF C12 N13 SING N N 4  
6FF N10 C9  DOUB N N 5  
6FF F29 C15 SING N N 6  
6FF N13 C9  SING N N 7  
6FF N13 C14 SING N N 8  
6FF C9  C4  SING N N 9  
6FF C15 C14 DOUB Y N 10 
6FF C15 C16 SING Y N 11 
6FF C27 C26 SING N N 12 
6FF C14 C19 SING Y N 13 
6FF O8  C3  SING N N 14 
6FF C4  C3  DOUB Y N 15 
6FF C4  C5  SING Y N 16 
6FF C3  C2  SING Y N 17 
6FF C16 C17 DOUB Y N 18 
6FF C5  C6  DOUB Y N 19 
6FF C25 C26 SING N N 20 
6FF C25 N24 SING N N 21 
6FF C19 C18 DOUB Y N 22 
6FF C2  C1  DOUB Y N 23 
6FF C17 C18 SING Y N 24 
6FF C6  C1  SING Y N 25 
6FF C6  S21 SING N N 26 
6FF N24 C28 SING N N 27 
6FF N24 S21 SING N N 28 
6FF O22 S21 DOUB N N 29 
6FF C1  O7  SING N N 30 
6FF S21 O23 DOUB N N 31 
6FF C2  H1  SING N N 32 
6FF C16 H2  SING N N 33 
6FF C19 H3  SING N N 34 
6FF C27 H4  SING N N 35 
6FF C27 H5  SING N N 36 
6FF C27 H6  SING N N 37 
6FF C5  H7  SING N N 38 
6FF O7  H8  SING N N 39 
6FF O8  H9  SING N N 40 
6FF N11 H10 SING N N 41 
6FF C17 H11 SING N N 42 
6FF C18 H12 SING N N 43 
6FF C25 H13 SING N N 44 
6FF C25 H14 SING N N 45 
6FF C26 H15 SING N N 46 
6FF C26 H16 SING N N 47 
6FF C28 H17 SING N N 48 
6FF C28 H18 SING N N 49 
6FF C28 H19 SING N N 50 
# 
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 
6FF SMILES           ACDLabs              12.01 "c3(O)cc(c(C1=NNC(N1c2ccccc2F)=O)cc3S(=O)(=O)N(C)CCC)O"                                                                                                
6FF InChI            InChI                1.03  "InChI=1S/C18H19FN4O5S/c1-3-8-22(2)29(27,28)16-9-11(14(24)10-15(16)25)17-20-21-18(26)23(17)13-7-5-4-6-12(13)19/h4-7,9-10,24-25H,3,8H2,1-2H3,(H,21,26)" 
6FF InChIKey         InChI                1.03  NSUUJCLUFLXEHL-UHFFFAOYSA-N                                                                                                                            
6FF SMILES_CANONICAL CACTVS               3.385 "CCCN(C)[S](=O)(=O)c1cc(c(O)cc1O)C2=NNC(=O)N2c3ccccc3F"                                                                                                
6FF SMILES           CACTVS               3.385 "CCCN(C)[S](=O)(=O)c1cc(c(O)cc1O)C2=NNC(=O)N2c3ccccc3F"                                                                                                
6FF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCCN(C)S(=O)(=O)c1cc(c(cc1O)O)C2=NNC(=O)N2c3ccccc3F"                                                                                                  
6FF SMILES           "OpenEye OEToolkits" 2.0.4 "CCCN(C)S(=O)(=O)c1cc(c(cc1O)O)C2=NNC(=O)N2c3ccccc3F"                                                                                                  
# 
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 
6FF "SYSTEMATIC NAME" ACDLabs              12.01 "5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzene-1-sulfonamide"          
6FF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "5-[4-(2-fluorophenyl)-5-oxidanylidene-1~{H}-1,2,4-triazol-3-yl]-~{N}-methyl-2,4-bis(oxidanyl)-~{N}-propyl-benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6FF "Create component" 2016-03-30 EBI  
6FF "Initial release"  2017-12-06 RCSB 
# 
