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 #