data_LC0 # _chem_comp.id LC0 _chem_comp.name "3-({4-methoxy-5-[(4-methoxybenzyl)oxy]pyridin-2-yl}methoxy)-5-(1-methyl-1H-pyrazol-4-yl)pyrazin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H24 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-16 _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 448.474 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LC0 _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 3LCO _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 LC0 C4 C4 C 0 1 Y N N -9.700 21.615 -15.052 -6.516 -0.956 -1.334 C4 LC0 1 LC0 C5 C5 C 0 1 Y N N -10.611 19.417 -15.228 -6.548 -0.955 1.062 C5 LC0 2 LC0 C6 C6 C 0 1 Y N N -10.660 21.941 -14.119 -7.885 -0.776 -1.355 C6 LC0 3 LC0 C7 C7 C 0 1 Y N N -11.576 19.732 -14.297 -7.918 -0.775 1.046 C7 LC0 4 LC0 C8 C8 C 0 1 Y N N -4.934 17.836 -16.956 -0.249 1.187 -0.051 C8 LC0 5 LC0 C10 C10 C 0 1 Y N N -7.120 18.023 -18.529 -1.643 -1.157 -0.070 C10 LC0 6 LC0 C13 C13 C 0 1 N N N -8.626 20.010 -16.618 -4.354 -1.241 -0.106 C13 LC0 7 LC0 C15 C15 C 0 1 Y N N -9.671 20.353 -15.608 -5.848 -1.045 -0.126 C15 LC0 8 LC0 C17 C17 C 0 1 Y N N -4.898 17.611 -18.314 0.377 -0.043 -0.042 C17 LC0 9 LC0 C20 C20 C 0 1 Y N N -7.254 18.273 -17.181 -2.347 0.035 -0.080 C20 LC0 10 LC0 C21 C21 C 0 1 Y N N 0.215 17.944 -18.784 5.856 0.370 0.046 C21 LC0 11 LC0 C22 C22 C 0 1 Y N N -1.526 19.873 -19.266 4.363 2.601 0.014 C22 LC0 12 LC0 C1 C1 C 0 1 N N N 4.488 15.580 -18.203 7.358 -4.396 -0.060 C1 LC0 13 LC0 C2 C2 C 0 1 N N N -12.046 20.894 -11.555 -10.598 -0.424 1.083 C2 LC0 14 LC0 C3 C3 C 0 1 N N N -4.930 18.608 -14.530 -1.487 3.611 -0.068 C3 LC0 15 LC0 C9 C9 C 0 1 Y N N 1.011 15.619 -17.983 8.111 -0.874 0.201 C9 LC0 16 LC0 C11 C11 C 0 1 Y N N 0.548 19.271 -18.643 6.441 1.631 0.065 C11 LC0 17 LC0 C12 C12 C 0 1 Y N N 2.543 17.086 -18.637 6.278 -2.135 -0.046 C12 LC0 18 LC0 C14 C14 C 0 1 N N N -3.590 17.241 -18.922 1.883 -0.110 -0.021 C14 LC0 19 LC0 C16 C16 C 0 1 Y N N -11.590 20.995 -13.745 -8.591 -0.686 -0.163 C16 LC0 20 LC0 C18 C18 C 0 1 Y N N -6.139 18.173 -16.379 -1.639 1.239 -0.070 C18 LC0 21 LC0 C19 C19 C 0 1 Y N N 1.186 16.930 -18.487 6.709 -0.844 0.065 C19 LC0 22 LC0 C23 C23 C 0 1 Y N N -1.845 18.541 -19.407 3.770 1.333 0.005 C23 LC0 23 LC0 N24 N24 N 0 1 N N N -2.514 20.822 -19.541 3.566 3.743 0.002 N24 LC0 24 LC0 N25 N25 N 0 1 Y N N -5.965 17.694 -19.119 -0.323 -1.161 -0.052 N25 LC0 25 LC0 N26 N26 N 0 1 Y N N -0.310 20.266 -18.877 5.683 2.714 0.049 N26 LC0 26 LC0 N27 N27 N 0 1 Y N N 2.177 14.986 -17.824 8.494 -2.123 0.173 N27 LC0 27 LC0 N28 N28 N 0 1 Y N N -0.995 17.535 -19.173 4.529 0.251 0.017 N28 LC0 28 LC0 N29 N29 N 0 1 Y N N 3.077 15.897 -18.230 7.363 -2.933 0.018 N29 LC0 29 LC0 O30 O30 O 0 1 N N N -12.558 21.320 -12.812 -9.938 -0.509 -0.182 O30 LC0 30 LC0 O31 O31 O 0 1 N N N -6.250 18.412 -15.021 -2.292 2.430 -0.079 O31 LC0 31 LC0 O32 O32 O 0 1 N N N -8.489 18.595 -16.648 -3.707 0.033 -0.098 O32 LC0 32 LC0 O33 O33 O 0 1 N N N -3.135 18.246 -19.816 2.418 1.215 -0.014 O33 LC0 33 LC0 H4 H4 H 0 1 N N N -8.967 22.351 -15.349 -5.967 -1.031 -2.261 H4 LC0 34 LC0 H5 H5 H 0 1 N N N -10.590 18.429 -15.664 -6.024 -1.025 2.004 H5 LC0 35 LC0 H6 H6 H 0 1 N N N -10.684 22.929 -13.684 -8.407 -0.706 -2.298 H6 LC0 36 LC0 H7 H7 H 0 1 N N N -12.312 18.999 -14.003 -8.465 -0.706 1.975 H7 LC0 37 LC0 H8 H8 H 0 1 N N N -4.039 17.750 -16.357 0.332 2.097 -0.039 H8 LC0 38 LC0 H10 H10 H 0 1 N N N -8.002 18.097 -19.148 -2.180 -2.094 -0.077 H10 LC0 39 LC0 H13 H13 H 0 1 N N N -8.927 20.379 -17.610 -4.072 -1.797 0.788 H13 LC0 40 LC0 H13A H13A H 0 0 N N N -7.668 20.474 -16.339 -4.048 -1.798 -0.992 H13A LC0 41 LC0 H1 H1 H 0 1 N N N 4.627 14.557 -17.823 7.457 -4.705 -1.100 H1 LC0 42 LC0 H1A H1A H 0 1 N N N 4.899 15.652 -19.221 8.192 -4.793 0.518 H1A LC0 43 LC0 H1B H1B H 0 1 N N N 5.011 16.290 -17.545 6.421 -4.778 0.345 H1B LC0 44 LC0 H2 H2 H 0 1 N N N -12.775 21.126 -10.764 -11.668 -0.283 0.925 H2 LC0 45 LC0 H2A H2A H 0 1 N N N -11.866 19.809 -11.581 -10.431 -1.344 1.642 H2A LC0 46 LC0 H2B H2B H 0 1 N N N -11.101 21.418 -11.348 -10.199 0.420 1.645 H2B LC0 47 LC0 H3 H3 H 0 1 N N N -4.966 18.803 -13.448 -0.845 3.622 -0.949 H3 LC0 48 LC0 H3A H3A H 0 1 N N N -4.330 17.706 -14.720 -2.131 4.490 -0.077 H3A LC0 49 LC0 H3B H3B H 0 1 N N N -4.472 19.467 -15.042 -0.870 3.622 0.831 H3B LC0 50 LC0 H9 H9 H 0 1 N N N 0.050 15.182 -17.754 8.757 -0.015 0.307 H9 LC0 51 LC0 H11 H11 H 0 1 N N N 1.551 19.519 -18.328 7.516 1.726 0.094 H11 LC0 52 LC0 H12 H12 H 0 1 N N N 3.071 17.957 -18.997 5.255 -2.458 -0.164 H12 LC0 53 LC0 H14 H14 H 0 1 N N N -2.848 17.115 -18.120 2.210 -0.639 0.874 H14 LC0 54 LC0 H14A H14A H 0 0 N N N -3.709 16.299 -19.477 2.235 -0.640 -0.906 H14A LC0 55 LC0 HN24 HN24 H 0 0 N N N -2.144 21.740 -19.397 2.600 3.659 -0.011 HN24 LC0 56 LC0 HN2A HN2A H 0 0 N N N -2.811 20.728 -20.491 3.977 4.621 0.008 HN2A LC0 57 # 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 LC0 C4 C6 DOUB Y N 1 LC0 C4 C15 SING Y N 2 LC0 C5 C7 SING Y N 3 LC0 C5 C15 DOUB Y N 4 LC0 C6 C16 SING Y N 5 LC0 C7 C16 DOUB Y N 6 LC0 C8 C17 DOUB Y N 7 LC0 C8 C18 SING Y N 8 LC0 C10 C20 SING Y N 9 LC0 C10 N25 DOUB Y N 10 LC0 C13 C15 SING N N 11 LC0 C13 O32 SING N N 12 LC0 C17 C14 SING N N 13 LC0 C17 N25 SING Y N 14 LC0 C20 C18 DOUB Y N 15 LC0 C20 O32 SING N N 16 LC0 C21 C11 DOUB Y N 17 LC0 C21 C19 SING Y N 18 LC0 C21 N28 SING Y N 19 LC0 C22 C23 SING Y N 20 LC0 C22 N24 SING N N 21 LC0 C22 N26 DOUB Y N 22 LC0 C1 N29 SING N N 23 LC0 C2 O30 SING N N 24 LC0 C3 O31 SING N N 25 LC0 C9 C19 SING Y N 26 LC0 C9 N27 DOUB Y N 27 LC0 C11 N26 SING Y N 28 LC0 C12 C19 DOUB Y N 29 LC0 C12 N29 SING Y N 30 LC0 C14 O33 SING N N 31 LC0 C16 O30 SING N N 32 LC0 C18 O31 SING N N 33 LC0 C23 N28 DOUB Y N 34 LC0 C23 O33 SING N N 35 LC0 N27 N29 SING Y N 36 LC0 C4 H4 SING N N 37 LC0 C5 H5 SING N N 38 LC0 C6 H6 SING N N 39 LC0 C7 H7 SING N N 40 LC0 C8 H8 SING N N 41 LC0 C10 H10 SING N N 42 LC0 C13 H13 SING N N 43 LC0 C13 H13A SING N N 44 LC0 C1 H1 SING N N 45 LC0 C1 H1A SING N N 46 LC0 C1 H1B SING N N 47 LC0 C2 H2 SING N N 48 LC0 C2 H2A SING N N 49 LC0 C2 H2B SING N N 50 LC0 C3 H3 SING N N 51 LC0 C3 H3A SING N N 52 LC0 C3 H3B SING N N 53 LC0 C9 H9 SING N N 54 LC0 C11 H11 SING N N 55 LC0 C12 H12 SING N N 56 LC0 C14 H14 SING N N 57 LC0 C14 H14A SING N N 58 LC0 N24 HN24 SING N N 59 LC0 N24 HN2A SING N N 60 # 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 LC0 SMILES_CANONICAL CACTVS 3.352 "COc1ccc(COc2cnc(COc3nc(cnc3N)c4cnn(C)c4)cc2OC)cc1" LC0 SMILES CACTVS 3.352 "COc1ccc(COc2cnc(COc3nc(cnc3N)c4cnn(C)c4)cc2OC)cc1" LC0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cn1cc(cn1)c2cnc(c(n2)OCc3cc(c(cn3)OCc4ccc(cc4)OC)OC)N" LC0 SMILES "OpenEye OEToolkits" 1.7.0 "Cn1cc(cn1)c2cnc(c(n2)OCc3cc(c(cn3)OCc4ccc(cc4)OC)OC)N" LC0 InChI InChI 1.03 "InChI=1S/C23H24N6O4/c1-29-12-16(9-27-29)19-10-26-22(24)23(28-19)33-14-17-8-20(31-3)21(11-25-17)32-13-15-4-6-18(30-2)7-5-15/h4-12H,13-14H2,1-3H3,(H2,24,26)" LC0 InChIKey InChI 1.03 FYNJLBSSIPLISK-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 LC0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "3-[[4-methoxy-5-[(4-methoxyphenyl)methoxy]pyridin-2-yl]methoxy]-5-(1-methylpyrazol-4-yl)pyrazin-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 LC0 "Create component" 2010-02-16 RCSB LC0 "Modify aromatic_flag" 2011-06-04 RCSB LC0 "Modify descriptor" 2011-06-04 RCSB #