data_ZZG
# 
_chem_comp.id                                    ZZG 
_chem_comp.name                                  "4-[(5,6-DIMETHYL-2,2'-BIPYRIDIN-3-YL)OXY]-N-(3,4,5-TRIMETHOXYPHENYL)PYRIDIN-2-AMINE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H26 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-07-28 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        458.509 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZZG 
_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        2WOT 
_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 
ZZG C1   C1   C 0 1 N N N -2.888 5.958  1.251  6.314  -3.239 -1.543 C1   ZZG 1  
ZZG O2   O2   O 0 1 N N N -2.731 5.944  2.675  6.687  -2.019 -0.899 O2   ZZG 2  
ZZG C3   C3   C 0 1 Y N N -1.473 6.100  3.180  5.680  -1.176 -0.544 C3   ZZG 3  
ZZG C4   C4   C 0 1 Y N N -0.327 6.274  2.396  4.363  -1.518 -0.811 C4   ZZG 4  
ZZG C5   C5   C 0 1 Y N N 0.925  6.425  2.985  3.336  -0.657 -0.449 C5   ZZG 5  
ZZG N6   N6   N 0 1 N N N 2.040  6.588  2.133  2.006  -1.003 -0.720 N6   ZZG 6  
ZZG C7   C7   C 0 1 Y N N 3.280  7.153  2.449  0.994  -0.601 0.145  C7   ZZG 7  
ZZG C8   C8   C 0 1 Y N N 3.356  8.105  3.461  -0.333 -0.843 -0.189 C8   ZZG 8  
ZZG C9   C9   C 0 1 Y N N 4.598  8.653  3.744  -1.333 -0.436 0.685  C9   ZZG 9  
ZZG O10  O10  O 0 1 N N N 4.706  9.591  4.750  -2.641 -0.655 0.394  O10  ZZG 10 
ZZG C11  C11  C 0 1 Y N N 5.916  10.187 4.992  -3.380 0.394  -0.050 C11  ZZG 11 
ZZG C12  C12  C 0 1 Y N N 6.410  11.108 4.088  -2.780 1.621  -0.308 C12  ZZG 12 
ZZG C13  C13  C 0 1 Y N N 7.621  11.731 4.332  -3.574 2.663  -0.761 C13  ZZG 13 
ZZG C14  C14  C 0 1 N N N 8.187  12.733 3.344  -2.967 4.010  -1.053 C14  ZZG 14 
ZZG C15  C15  C 0 1 Y N N 8.283  11.391 5.522  -4.931 2.454  -0.941 C15  ZZG 15 
ZZG C16  C16  C 0 1 N N N 9.611  12.010 5.897  -5.796 3.586  -1.433 C16  ZZG 16 
ZZG N17  N17  N 0 1 Y N N 7.798  10.511 6.406  -5.476 1.283  -0.691 N17  ZZG 17 
ZZG C18  C18  C 0 1 Y N N 6.627  9.910  6.151  -4.755 0.255  -0.262 C18  ZZG 18 
ZZG C19  C19  C 0 1 Y N N 6.136  8.974  7.207  -5.412 -1.047 0.002  C19  ZZG 19 
ZZG C20  C20  C 0 1 Y N N 5.437  7.809  6.878  -6.732 -1.077 0.450  C20  ZZG 20 
ZZG C21  C21  C 0 1 Y N N 4.979  6.985  7.897  -7.332 -2.301 0.691  C21  ZZG 21 
ZZG C22  C22  C 0 1 Y N N 5.241  7.356  9.211  -6.593 -3.455 0.476  C22  ZZG 22 
ZZG C23  C23  C 0 1 Y N N 5.937  8.532  9.441  -5.288 -3.352 0.031  C23  ZZG 23 
ZZG N24  N24  N 0 1 Y N N 6.373  9.333  8.478  -4.742 -2.175 -0.196 N24  ZZG 24 
ZZG C25  C25  C 0 1 Y N N 5.731  8.249  3.022  -0.961 0.203  1.868  C25  ZZG 25 
ZZG C26  C26  C 0 1 Y N N 5.531  7.300  2.029  0.376  0.408  2.131  C26  ZZG 26 
ZZG N27  N27  N 0 1 Y N N 4.342  6.757  1.731  1.304  0.005  1.282  N27  ZZG 27 
ZZG C28  C28  C 0 1 Y N N 1.021  6.397  4.377  3.625  0.545  0.181  C28  ZZG 28 
ZZG C29  C29  C 0 1 Y N N -0.111 6.223  5.176  4.942  0.888  0.449  C29  ZZG 29 
ZZG O30  O30  O 0 1 N N N -0.031 6.201  6.544  5.225  2.066  1.066  O30  ZZG 30 
ZZG C31  C31  C 0 1 N N N 1.261  6.351  7.145  4.116  2.848  1.513  C31  ZZG 31 
ZZG C32  C32  C 0 1 Y N N -1.370 6.083  4.579  5.970  0.025  0.091  C32  ZZG 32 
ZZG O33  O33  O 0 1 N N N -2.487 5.895  5.363  7.263  0.359  0.359  O33  ZZG 33 
ZZG C34  C34  C 0 1 N N N -2.850 7.080  6.086  7.965  1.095  -0.644 C34  ZZG 34 
ZZG H11C H11C H 0 0 N N N -3.959 5.962  1.000  5.668  -3.816 -0.882 H11C ZZG 35 
ZZG H12C H12C H 0 0 N N N -2.412 6.860  0.839  5.782  -3.014 -2.467 H12C ZZG 36 
ZZG H13C H13C H 0 0 N N N -2.414 5.063  0.821  7.210  -3.817 -1.771 H13C ZZG 37 
ZZG H4   H4   H 0 1 N N N -0.415 6.291  1.320  4.137  -2.453 -1.302 H4   ZZG 38 
ZZG H6   H6   H 0 1 N N N 1.930  6.261  1.194  1.791  -1.522 -1.510 H6   ZZG 39 
ZZG H28  H28  H 0 1 N N N 1.988  6.512  4.845  2.825  1.214  0.463  H28  ZZG 40 
ZZG H8   H8   H 0 1 N N N 2.476  8.407  4.009  -0.582 -1.340 -1.115 H8   ZZG 41 
ZZG H25  H25  H 0 1 N N N 6.710  8.656  3.228  -1.713 0.533  2.570  H25  ZZG 42 
ZZG H12  H12  H 0 1 N N N 5.852  11.341 3.193  -1.719 1.760  -0.159 H12  ZZG 43 
ZZG H141 H141 H 0 0 N N N 8.324  13.704 3.843  -2.647 4.046  -2.095 H141 ZZG 44 
ZZG H142 H142 H 0 0 N N N 9.157  12.372 2.971  -3.707 4.790  -0.874 H142 ZZG 45 
ZZG H143 H143 H 0 0 N N N 7.490  12.850 2.501  -2.106 4.170  -0.403 H143 ZZG 46 
ZZG H161 H161 H 0 0 N N N 10.215 12.160 4.990  -5.831 3.569  -2.523 H161 ZZG 47 
ZZG H162 H162 H 0 0 N N N 9.438  12.980 6.387  -6.804 3.471  -1.036 H162 ZZG 48 
ZZG H163 H163 H 0 0 N N N 10.146 11.340 6.587  -5.378 4.535  -1.097 H163 ZZG 49 
ZZG H20  H20  H 0 1 N N N 5.256  7.553  5.844  -7.278 -0.159 0.607  H20  ZZG 50 
ZZG H21  H21  H 0 1 N N N 4.434  6.080  7.675  -8.353 -2.356 1.039  H21  ZZG 51 
ZZG H22  H22  H 0 1 N N N 4.909  6.741  10.035 -7.033 -4.425 0.655  H22  ZZG 52 
ZZG H23  H23  H 0 1 N N N 6.136  8.813  10.465 -4.710 -4.249 -0.137 H23  ZZG 53 
ZZG H26  H26  H 0 1 N N N 6.390  6.978  1.459  0.669  0.903  3.045  H26  ZZG 54 
ZZG H311 H311 H 0 0 N N N 2.029  6.389  6.359  3.539  3.186  0.652  H311 ZZG 55 
ZZG H312 H312 H 0 0 N N N 1.287  7.283  7.729  3.481  2.243  2.160  H312 ZZG 56 
ZZG H313 H313 H 0 0 N N N 1.458  5.496  7.808  4.481  3.713  2.067  H313 ZZG 57 
ZZG H341 H341 H 0 0 N N N -2.943 6.843  7.156  8.981  1.295  -0.305 H341 ZZG 58 
ZZG H342 H342 H 0 0 N N N -2.074 7.847  5.946  7.997  0.514  -1.566 H342 ZZG 59 
ZZG H343 H343 H 0 0 N N N -3.812 7.459  5.710  7.451  2.039  -0.828 H343 ZZG 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 
ZZG C1  O2   SING N N 1  
ZZG O2  C3   SING N N 2  
ZZG C3  C4   SING Y N 3  
ZZG C3  C32  DOUB Y N 4  
ZZG C4  C5   DOUB Y N 5  
ZZG C5  N6   SING N N 6  
ZZG C5  C28  SING Y N 7  
ZZG N6  C7   SING N N 8  
ZZG C7  C8   SING Y N 9  
ZZG C7  N27  DOUB Y N 10 
ZZG C8  C9   DOUB Y N 11 
ZZG C9  O10  SING N N 12 
ZZG C9  C25  SING Y N 13 
ZZG O10 C11  SING N N 14 
ZZG C11 C12  SING Y N 15 
ZZG C11 C18  DOUB Y N 16 
ZZG C12 C13  DOUB Y N 17 
ZZG C13 C14  SING N N 18 
ZZG C13 C15  SING Y N 19 
ZZG C15 C16  SING N N 20 
ZZG C15 N17  DOUB Y N 21 
ZZG N17 C18  SING Y N 22 
ZZG C18 C19  SING Y N 23 
ZZG C19 C20  SING Y N 24 
ZZG C19 N24  DOUB Y N 25 
ZZG C20 C21  DOUB Y N 26 
ZZG C21 C22  SING Y N 27 
ZZG C22 C23  DOUB Y N 28 
ZZG C23 N24  SING Y N 29 
ZZG C25 C26  DOUB Y N 30 
ZZG C26 N27  SING Y N 31 
ZZG C28 C29  DOUB Y N 32 
ZZG C29 O30  SING N N 33 
ZZG C29 C32  SING Y N 34 
ZZG O30 C31  SING N N 35 
ZZG C32 O33  SING N N 36 
ZZG O33 C34  SING N N 37 
ZZG C1  H11C SING N N 38 
ZZG C1  H12C SING N N 39 
ZZG C1  H13C SING N N 40 
ZZG C4  H4   SING N N 41 
ZZG N6  H6   SING N N 42 
ZZG C28 H28  SING N N 43 
ZZG C8  H8   SING N N 44 
ZZG C25 H25  SING N N 45 
ZZG C12 H12  SING N N 46 
ZZG C14 H141 SING N N 47 
ZZG C14 H142 SING N N 48 
ZZG C14 H143 SING N N 49 
ZZG C16 H161 SING N N 50 
ZZG C16 H162 SING N N 51 
ZZG C16 H163 SING N N 52 
ZZG C20 H20  SING N N 53 
ZZG C21 H21  SING N N 54 
ZZG C22 H22  SING N N 55 
ZZG C23 H23  SING N N 56 
ZZG C26 H26  SING N N 57 
ZZG C31 H311 SING N N 58 
ZZG C31 H312 SING N N 59 
ZZG C31 H313 SING N N 60 
ZZG C34 H341 SING N N 61 
ZZG C34 H342 SING N N 62 
ZZG C34 H343 SING N N 63 
# 
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 
ZZG SMILES           ACDLabs              10.04 "n1ccccc1c4nc(c(cc4Oc3ccnc(Nc2cc(OC)c(OC)c(OC)c2)c3)C)C"                                                                                               
ZZG SMILES_CANONICAL CACTVS               3.352 "COc1cc(Nc2cc(Oc3cc(C)c(C)nc3c4ccccn4)ccn2)cc(OC)c1OC"                                                                                                 
ZZG SMILES           CACTVS               3.352 "COc1cc(Nc2cc(Oc3cc(C)c(C)nc3c4ccccn4)ccn2)cc(OC)c1OC"                                                                                                 
ZZG SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "Cc1cc(c(nc1C)c2ccccn2)Oc3ccnc(c3)Nc4cc(c(c(c4)OC)OC)OC"                                                                                               
ZZG SMILES           "OpenEye OEToolkits" 1.6.1 "Cc1cc(c(nc1C)c2ccccn2)Oc3ccnc(c3)Nc4cc(c(c(c4)OC)OC)OC"                                                                                               
ZZG InChI            InChI                1.03  "InChI=1S/C26H26N4O4/c1-16-12-21(25(29-17(16)2)20-8-6-7-10-27-20)34-19-9-11-28-24(15-19)30-18-13-22(31-3)26(33-5)23(14-18)32-4/h6-15H,1-5H3,(H,28,30)" 
ZZG InChIKey         InChI                1.03  RNLQQRFAMDEKKT-UHFFFAOYSA-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 
ZZG "SYSTEMATIC NAME" ACDLabs              10.04 "4-[(5,6-dimethyl-2,2'-bipyridin-3-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyridin-2-amine"       
ZZG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-(5,6-dimethyl-2-pyridin-2-yl-pyridin-3-yl)oxy-N-(3,4,5-trimethoxyphenyl)pyridin-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 
ZZG "Create component"     2009-07-28 EBI  
ZZG "Modify aromatic_flag" 2011-06-04 RCSB 
ZZG "Modify descriptor"    2011-06-04 RCSB 
# 
