PDBx/mmCIF: fb8Download

data_FB8
# 
_chem_comp.id                                    FB8 
_chem_comp.name                                  "4-(2-methyl-3-propan-2-yl-imidazol-4-yl)-~{N}-(4-methylsulfonylphenyl)pyrimidin-2-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H21 N5 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-06-19 
_chem_comp.pdbx_modified_date                    2018-11-30 
_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                        371.457 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FB8 
_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        6GU3 
_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 
FB8 C4  C1  C 0 1 Y N N 92.271 -71.186 187.654 -3.975 -0.692 -0.029 C4  FB8 1  
FB8 C14 C2  C 0 1 Y N N 97.068 -72.325 181.887 4.366  -1.412 -0.405 C14 FB8 2  
FB8 C5  C3  C 0 1 Y N N 92.490 -72.432 186.905 -2.584 -0.214 -0.156 C5  FB8 3  
FB8 C6  C4  C 0 1 Y N N 91.769 -73.578 187.218 -2.317 1.126  -0.467 C6  FB8 4  
FB8 C11 C5  C 0 1 Y N N 95.798 -70.516 182.830 3.660  0.641  0.611  C11 FB8 5  
FB8 C7  C6  C 0 1 Y N N 92.031 -74.698 186.469 -0.999 1.526  -0.574 C7  FB8 6  
FB8 C8  C7  C 0 1 Y N N 93.621 -73.576 185.245 -0.314 -0.622 -0.089 C8  FB8 7  
FB8 C9  C8  C 0 1 Y N N 95.304 -72.792 183.485 2.049  -1.061 0.104  C9  FB8 8  
FB8 C10 C9  C 0 1 Y N N 95.062 -71.418 183.573 2.353  0.195  0.613  C10 FB8 9  
FB8 C12 C10 C 0 1 Y N N 96.802 -70.967 181.990 4.665  -0.162 0.103  C12 FB8 10 
FB8 C13 C11 C 0 1 N N N 99.327 -70.434 180.887 6.517  1.263  -1.488 C13 FB8 11 
FB8 N1  N1  N 0 1 Y N N 91.592 -69.763 189.174 -5.716 -1.982 0.219  N1  FB8 12 
FB8 N2  N2  N 0 1 Y N N 92.941 -74.725 185.496 -0.034 0.640  -0.382 N2  FB8 13 
FB8 C3  C12 C 0 1 Y N N 91.740 -71.091 188.905 -4.381 -1.979 0.155  C3  FB8 14 
FB8 N3  N3  N 0 1 N N N 94.543 -73.723 184.233 0.727  -1.516 0.104  N3  FB8 15 
FB8 C1  C13 C 0 1 N N N 92.510 -67.607 188.322 -7.614 -0.354 0.113  C1  FB8 16 
FB8 C2  C14 C 0 1 Y N N 92.220 -69.053 188.237 -6.163 -0.761 0.093  C2  FB8 17 
FB8 S1  S1  S 0 1 N N N 97.707 -69.778 181.046 6.332  0.412  0.102  S1  FB8 18 
FB8 O1  O1  O 0 1 N N N 97.120 -69.692 179.739 6.382  1.342  1.175  O1  FB8 19 
FB8 O2  O2  O 0 1 N N N 97.770 -68.575 181.830 7.111  -0.777 0.126  O2  FB8 20 
FB8 C15 C15 C 0 1 Y N N 96.317 -73.229 182.620 3.061  -1.864 -0.407 C15 FB8 21 
FB8 N4  N4  N 0 1 Y N N 93.437 -72.439 185.930 -1.561 -1.049 0.029  N4  FB8 22 
FB8 N5  N5  N 0 1 Y N N 92.544 -69.875 187.231 -5.118 0.076  -0.067 N5  FB8 23 
FB8 C16 C16 C 0 1 N N N 93.145 -69.472 185.941 -5.185 1.529  -0.247 C16 FB8 24 
FB8 C17 C17 C 0 1 N N N 94.572 -68.997 186.159 -6.642 1.950  -0.453 C17 FB8 25 
FB8 C18 C18 C 0 1 N N N 92.270 -68.478 185.199 -4.624 2.223  0.995  C18 FB8 26 
FB8 H2  H2  H 0 1 N N N 97.857 -72.675 181.238 5.153  -2.034 -0.805 H2  FB8 27 
FB8 H3  H3  H 0 1 N N N 91.038 -73.587 188.013 -3.123 1.829  -0.619 H3  FB8 28 
FB8 H4  H4  H 0 1 N N N 95.590 -69.459 182.904 3.897  1.617  1.007  H4  FB8 29 
FB8 H5  H5  H 0 1 N N N 91.474 -75.599 186.678 -0.759 2.552  -0.813 H5  FB8 30 
FB8 H6  H6  H 0 1 N N N 94.287 -71.056 184.233 1.568  0.822  1.010  H6  FB8 31 
FB8 H7  H7  H 0 1 N N N 99.793 -70.507 181.881 6.328  0.561  -2.301 H7  FB8 32 
FB8 H8  H8  H 0 1 N N N 99.274 -71.434 180.432 5.804  2.086  -1.546 H8  FB8 33 
FB8 H9  H9  H 0 1 N N N 99.929 -69.772 180.248 7.531  1.655  -1.575 H9  FB8 34 
FB8 H12 H12 H 0 1 N N N 91.485 -71.912 189.559 -3.739 -2.844 0.235  H12 FB8 35 
FB8 H14 H14 H 0 1 N N N 94.708 -74.675 183.975 0.538  -2.458 0.240  H14 FB8 36 
FB8 H15 H15 H 0 1 N N N 92.128 -67.211 189.275 -7.870 0.031  1.100  H15 FB8 37 
FB8 H16 H16 H 0 1 N N N 93.597 -67.447 188.268 -7.785 0.421  -0.634 H16 FB8 38 
FB8 H17 H17 H 0 1 N N N 92.021 -67.085 187.486 -8.237 -1.219 -0.113 H17 FB8 39 
FB8 H19 H19 H 0 1 N N N 96.515 -74.286 182.524 2.827  -2.841 -0.804 H19 FB8 40 
FB8 H21 H21 H 0 1 N N N 93.203 -70.373 185.313 -4.598 1.814  -1.120 H21 FB8 41 
FB8 H22 H22 H 0 1 N N N 95.138 -69.770 186.700 -6.693 3.032  -0.576 H22 FB8 42 
FB8 H23 H23 H 0 1 N N N 95.048 -68.808 185.186 -7.039 1.463  -1.343 H23 FB8 43 
FB8 H24 H24 H 0 1 N N N 94.563 -68.069 186.749 -7.231 1.656  0.416  H24 FB8 44 
FB8 H25 H25 H 0 1 N N N 91.259 -68.895 185.082 -5.164 1.880  1.878  H25 FB8 45 
FB8 H26 H26 H 0 1 N N N 92.216 -67.539 185.770 -3.566 1.982  1.100  H26 FB8 46 
FB8 H27 H27 H 0 1 N N N 92.701 -68.279 184.207 -4.742 3.302  0.893  H27 FB8 47 
# 
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 
FB8 O1  S1  DOUB N N 1  
FB8 C13 S1  SING N N 2  
FB8 S1  O2  DOUB N N 3  
FB8 S1  C12 SING N N 4  
FB8 C14 C12 DOUB Y N 5  
FB8 C14 C15 SING Y N 6  
FB8 C12 C11 SING Y N 7  
FB8 C15 C9  DOUB Y N 8  
FB8 C11 C10 DOUB Y N 9  
FB8 C9  C10 SING Y N 10 
FB8 C9  N3  SING N N 11 
FB8 N3  C8  SING N N 12 
FB8 C18 C16 SING N N 13 
FB8 C8  N2  DOUB Y N 14 
FB8 C8  N4  SING Y N 15 
FB8 N2  C7  SING Y N 16 
FB8 N4  C5  DOUB Y N 17 
FB8 C16 C17 SING N N 18 
FB8 C16 N5  SING N N 19 
FB8 C7  C6  DOUB Y N 20 
FB8 C5  C6  SING Y N 21 
FB8 C5  C4  SING N N 22 
FB8 N5  C4  SING Y N 23 
FB8 N5  C2  SING Y N 24 
FB8 C4  C3  DOUB Y N 25 
FB8 C2  C1  SING N N 26 
FB8 C2  N1  DOUB Y N 27 
FB8 C3  N1  SING Y N 28 
FB8 C14 H2  SING N N 29 
FB8 C6  H3  SING N N 30 
FB8 C11 H4  SING N N 31 
FB8 C7  H5  SING N N 32 
FB8 C10 H6  SING N N 33 
FB8 C13 H7  SING N N 34 
FB8 C13 H8  SING N N 35 
FB8 C13 H9  SING N N 36 
FB8 C3  H12 SING N N 37 
FB8 N3  H14 SING N N 38 
FB8 C1  H15 SING N N 39 
FB8 C1  H16 SING N N 40 
FB8 C1  H17 SING N N 41 
FB8 C15 H19 SING N N 42 
FB8 C16 H21 SING N N 43 
FB8 C17 H22 SING N N 44 
FB8 C17 H23 SING N N 45 
FB8 C17 H24 SING N N 46 
FB8 C18 H25 SING N N 47 
FB8 C18 H26 SING N N 48 
FB8 C18 H27 SING N N 49 
# 
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 
FB8 InChI            InChI                1.03  "InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22)" 
FB8 InChIKey         InChI                1.03  WJRRGYBTGDJBFX-UHFFFAOYSA-N                                                                                                     
FB8 SMILES_CANONICAL CACTVS               3.385 "CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)[S](C)(=O)=O)n2"                                                                              
FB8 SMILES           CACTVS               3.385 "CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)[S](C)(=O)=O)n2"                                                                              
FB8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ncc(n1C(C)C)c2ccnc(n2)Nc3ccc(cc3)S(=O)(=O)C"                                                                                
FB8 SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1ncc(n1C(C)C)c2ccnc(n2)Nc3ccc(cc3)S(=O)(=O)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 
FB8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(2-methyl-3-propan-2-yl-imidazol-4-yl)-~{N}-(4-methylsulfonylphenyl)pyrimidin-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FB8 "Create component" 2018-06-19 EBI  
FB8 "Initial release"  2018-12-05 RCSB 
#