data_POX
# 
_chem_comp.id                                    POX 
_chem_comp.name                                  "4-amino-6-{[1-(3-fluorobenzyl)-1H-indazol-5-yl]amino}pyrimidine-5-carbaldehyde O-(2-methoxyethyl)oxime" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H22 F N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-07 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        435.454 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     POX 
_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        3BEL 
_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 
POX C1   C1   C 0 1 Y N N 16.299 37.426 96.834 -5.882 -0.839 -0.654 C1   POX 1  
POX C2   C2   C 0 1 Y N N 14.961 37.343 96.299 -6.945 -0.578 0.189  C2   POX 2  
POX C3   C3   C 0 1 Y N N 14.139 38.486 96.212 -7.466 -1.590 0.979  C3   POX 3  
POX N6   N6   N 0 1 N N N 13.639 32.654 86.707 5.441  2.529  0.577  N6   POX 4  
POX C7   C7   C 0 1 N N N 17.162 36.164 96.916 -5.315 0.262  -1.513 C7   POX 5  
POX C8   C8   C 0 1 Y N N 15.453 33.369 95.636 -3.277 2.432  0.547  C8   POX 6  
POX C9   C9   C 0 1 Y N N 16.476 34.152 92.015 -0.172 0.431  -0.447 C9   POX 7  
POX C10  C10  C 0 1 Y N N 17.231 35.303 92.367 -0.842 -0.473 -1.272 C10  POX 8  
POX C11  C11  C 0 1 Y N N 17.356 35.734 93.705 -2.193 -0.386 -1.450 C11  POX 9  
POX C12  C12  C 0 1 Y N N 16.689 34.969 94.705 -2.920 0.612  -0.805 C12  POX 10 
POX C13  C13  C 0 1 Y N N 15.939 33.824 94.399 -2.253 1.529  0.030  C13  POX 11 
POX C14  C14  C 0 1 Y N N 15.828 33.407 93.043 -0.868 1.430  0.204  C14  POX 12 
POX C15  C15  C 0 1 Y N N 12.897 34.131 89.814 2.144  3.760  -0.014 C15  POX 13 
POX C16  C16  C 0 1 Y N N 15.167 33.635 89.900 1.979  1.463  -0.105 C16  POX 14 
POX C19  C19  C 0 1 N N N 16.333 32.523 87.985 4.023  0.056  0.246  C19  POX 15 
POX C20  C20  C 0 1 N N N 18.372 31.962 85.186 7.369  -1.193 0.613  C20  POX 16 
POX C21  C21  C 0 1 N N N 19.910 31.856 85.201 7.951  -2.605 0.699  C21  POX 17 
POX C22  C22  C 0 1 N N N 21.832 31.825 83.894 8.242  -4.621 -0.565 C22  POX 18 
POX C4   C4   C 0 1 Y N N 14.611 39.753 96.651 -6.921 -2.862 0.921  C4   POX 19 
POX C5   C5   C 0 1 Y N N 15.931 39.862 97.182 -5.858 -3.120 0.076  C5   POX 20 
POX C6   C6   C 0 1 Y N N 16.771 38.701 97.272 -5.335 -2.108 -0.707 C6   POX 21 
POX F1   F1   F 0 1 N N N 12.903 38.362 95.708 -8.505 -1.337 1.804  F1   POX 22 
POX N1   N1   N 0 1 Y N N 16.582 35.103 96.079 -4.249 0.951  -0.782 N1   POX 23 
POX N2   N2   N 0 1 Y N N 15.830 34.129 96.658 -4.422 2.061  0.051  N2   POX 24 
POX N3   N3   N 0 1 N N N 16.318 33.718 90.690 1.214  0.324  -0.278 N3   POX 25 
POX N4   N4   N 0 1 Y N N 12.752 33.630 88.556 3.438  3.720  0.229  N4   POX 26 
POX N5   N5   N 0 1 Y N N 14.045 34.158 90.501 1.424  2.669  -0.179 N5   POX 27 
POX C17  C17  C 0 1 Y N N 15.119 33.087 88.617 3.359  1.366  0.154  C17  POX 28 
POX C18  C18  C 0 1 Y N N 13.853 33.122 87.974 4.084  2.560  0.321  C18  POX 29 
POX N7   N7   N 0 1 N N N 16.657 32.617 86.733 5.310  -0.010 0.380  N7   POX 30 
POX O1   O1   O 0 1 N N N 17.893 31.918 86.556 5.950  -1.270 0.468  O1   POX 31 
POX O2   O2   O 0 1 N N N 20.403 31.907 83.852 7.734  -3.286 -0.539 O2   POX 32 
POX H2   H2   H 0 1 N N N 14.583 36.390 95.960 -7.369 0.414  0.234  H2   POX 33 
POX HN6  HN6  H 0 1 N N N 13.587 33.424 86.071 5.975  3.330  0.461  HN6  POX 34 
POX HN6A HN6A H 0 0 N N N 14.393 32.053 86.442 5.860  1.706  0.872  HN6A POX 35 
POX H7   H7   H 0 1 N N N 18.177 36.394 96.560 -4.910 -0.165 -2.430 H7   POX 36 
POX H7A  H7A  H 0 1 N N N 17.201 35.820 97.960 -6.104 0.972  -1.761 H7A  POX 37 
POX H8   H8   H 0 1 N N N 14.835 32.490 95.745 -3.114 3.257  1.224  H8   POX 38 
POX H10  H10  H 0 1 N N N 17.724 35.865 91.587 -0.286 -1.249 -1.776 H10  POX 39 
POX H11  H11  H 0 1 N N N 17.935 36.609 93.961 -2.699 -1.092 -2.092 H11  POX 40 
POX H14  H14  H 0 1 N N N 15.254 32.527 92.793 -0.349 2.128  0.843  H14  POX 41 
POX H15  H15  H 0 1 N N N 12.019 34.537 90.294 1.656  4.721  -0.077 H15  POX 42 
POX H19  H19  H 0 1 N N N 17.013 31.982 88.627 3.438  -0.851 0.202  H19  POX 43 
POX H20  H20  H 0 1 N N N 18.069 32.909 84.716 7.612  -0.644 1.523  H20  POX 44 
POX H20A H20A H 0 0 N N N 17.943 31.128 84.611 7.795  -0.676 -0.247 H20A POX 45 
POX H21  H21  H 0 1 N N N 20.331 32.693 85.778 9.021  -2.546 0.898  H21  POX 46 
POX H21A H21A H 0 0 N N N 20.209 30.905 85.667 7.461  -3.152 1.505  H21A POX 47 
POX H22  H22  H 0 1 N N N 22.229 31.804 82.868 9.318  -4.604 -0.392 H22  POX 48 
POX H22A H22A H 0 0 N N N 22.234 32.701 84.425 7.758  -5.209 0.215  H22A POX 49 
POX H22B H22B H 0 0 N N N 22.131 30.907 84.421 8.037  -5.069 -1.538 H22B POX 50 
POX H4   H4   H 0 1 N N N 13.977 40.625 96.583 -7.327 -3.651 1.536  H4   POX 51 
POX H5   H5   H 0 1 N N N 16.299 40.820 97.517 -5.433 -4.111 0.031  H5   POX 52 
POX H6   H6   H 0 1 N N N 17.769 38.793 97.675 -4.505 -2.310 -1.367 H6   POX 53 
POX HN3  HN3  H 0 1 N N N 17.160 33.422 90.240 1.637  -0.549 -0.283 HN3  POX 54 
# 
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 
POX C1  C2   DOUB Y N 1  
POX C1  C7   SING N N 2  
POX C1  C6   SING Y N 3  
POX C2  C3   SING Y N 4  
POX C3  C4   DOUB N N 5  
POX C3  F1   SING Y N 6  
POX N6  C18  SING N N 7  
POX C7  N1   SING N N 8  
POX C8  C13  SING N N 9  
POX C8  N2   DOUB N N 10 
POX C9  C10  DOUB N N 11 
POX C9  C14  SING N N 12 
POX C9  N3   SING N N 13 
POX C10 C11  SING Y N 14 
POX C11 C12  DOUB Y N 15 
POX C12 C13  SING N N 16 
POX C12 N1   SING Y N 17 
POX C13 C14  DOUB Y N 18 
POX C15 N4   DOUB N N 19 
POX C15 N5   SING Y N 20 
POX C16 N3   SING N N 21 
POX C16 N5   DOUB Y N 22 
POX C16 C17  SING N N 23 
POX C19 C17  SING Y N 24 
POX C19 N7   DOUB Y N 25 
POX C20 C21  SING Y N 26 
POX C20 O1   SING N N 27 
POX C21 O2   SING Y N 28 
POX C22 O2   SING Y N 29 
POX C4  C5   SING N N 30 
POX C5  C6   DOUB N N 31 
POX N1  N2   SING Y N 32 
POX N4  C18  SING Y N 33 
POX C17 C18  DOUB N N 34 
POX N7  O1   SING N E 35 
POX C2  H2   SING N N 36 
POX N6  HN6  SING N N 37 
POX N6  HN6A SING N N 38 
POX C7  H7   SING N N 39 
POX C7  H7A  SING N N 40 
POX C8  H8   SING N N 41 
POX C10 H10  SING N N 42 
POX C11 H11  SING N N 43 
POX C14 H14  SING N N 44 
POX C15 H15  SING N N 45 
POX C19 H19  SING N N 46 
POX C20 H20  SING N N 47 
POX C20 H20A SING Y N 48 
POX C21 H21  SING N N 49 
POX C21 H21A SING Y N 50 
POX C22 H22  SING N N 51 
POX C22 H22A SING N N 52 
POX C22 H22B SING Y N 53 
POX C4  H4   SING N N 54 
POX C5  H5   SING Y N 55 
POX C6  H6   SING Y N 56 
POX N3  HN3  SING N N 57 
# 
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 
POX SMILES           ACDLabs              10.04 Fc1cccc(c1)Cn3ncc2cc(ccc23)Nc4ncnc(N)c4\C=N\OCCOC                                                                                                                                       
POX InChI            InChI                1.02b InChI=1/C22H22FN7O2/c1-31-7-8-32-28-12-19-21(24)25-14-26-22(19)29-18-5-6-20-16(10-18)11-27-30(20)13-15-3-2-4-17(23)9-15/h2-6,9-12,14H,7-8,13H2,1H3,(H3,24,25,26,29)/b28-12+/f/h29H,24H2 
POX InChIKey         InChI                1.02b KSGYKTRNRCPDHT-JOEHIXMJDG                                                                                                                                                               
POX SMILES_CANONICAL CACTVS               3.341 COCCO/N=C/c1c(N)ncnc1Nc2ccc3n(Cc4cccc(F)c4)ncc3c2                                                                                                                                       
POX SMILES           CACTVS               3.341 COCCON=Cc1c(N)ncnc1Nc2ccc3n(Cc4cccc(F)c4)ncc3c2                                                                                                                                         
POX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COCCO/N=C/c1c(ncnc1Nc2ccc3c(c2)cnn3Cc4cccc(c4)F)N                                                                                                                                       
POX SMILES           "OpenEye OEToolkits" 1.5.0 COCCON=Cc1c(ncnc1Nc2ccc3c(c2)cnn3Cc4cccc(c4)F)N                                                                                                                                         
# 
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 
POX "SYSTEMATIC NAME" ACDLabs              10.04 "4-amino-6-{[1-(3-fluorobenzyl)-1H-indazol-5-yl]amino}pyrimidine-5-carbaldehyde O-(2-methoxyethyl)oxime" 
POX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-methoxyethoxyiminomethyl]pyrimidine-4,6-diamine      
# 
