data_P3Y # _chem_comp.id P3Y _chem_comp.name "5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H20 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-08-02 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 372.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P3Y _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 2Z60 _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 P3Y N1 N1 N 0 1 Y N N 16.506 -9.259 8.332 -0.049 -2.850 -0.510 N1 P3Y 1 P3Y C2 C2 C 0 1 Y N N 17.247 -8.483 7.488 0.892 -1.942 -0.380 C2 P3Y 2 P3Y C3 C3 C 0 1 Y N N 18.198 -7.560 7.983 0.586 -0.618 -0.054 C3 P3Y 3 P3Y C4 C4 C 0 1 Y N N 18.346 -7.479 9.390 -0.747 -0.257 0.135 C4 P3Y 4 P3Y C5 C5 C 0 1 Y N N 17.549 -8.309 10.252 -1.719 -1.245 -0.011 C5 P3Y 5 P3Y C6 C6 C 0 1 Y N N 16.644 -9.180 9.683 -1.334 -2.558 -0.340 C6 P3Y 6 P3Y C9 C9 C 0 1 Y N N 17.464 -8.456 11.667 -3.186 -1.264 0.102 C9 P3Y 7 P3Y C10 C10 C 0 1 Y N N 16.473 -9.444 11.799 -3.576 -2.536 -0.155 C10 P3Y 8 P3Y N11 N11 N 0 1 Y N N 15.965 -9.896 10.609 -2.481 -3.311 -0.418 N11 P3Y 9 P3Y C14 C14 C 0 1 Y N N 18.210 -7.773 12.784 -4.064 -0.117 0.434 C14 P3Y 10 P3Y C15 C15 C 0 1 Y N N 18.352 -6.341 12.887 -4.160 0.970 -0.441 C15 P3Y 11 P3Y C16 C16 C 0 1 Y N N 19.091 -5.789 14.002 -4.984 2.037 -0.123 C16 P3Y 12 P3Y C17 C17 C 0 1 Y N N 19.664 -6.625 14.976 -5.707 2.027 1.055 C17 P3Y 13 P3Y C18 C18 C 0 1 Y N N 19.516 -8.017 14.869 -5.614 0.954 1.923 C18 P3Y 14 P3Y C19 C19 C 0 1 Y N N 18.800 -8.585 13.785 -4.802 -0.119 1.616 C19 P3Y 15 P3Y O1 O1 O 0 1 N N N 17.749 -5.543 11.876 -3.448 0.979 -1.598 O1 P3Y 16 P3Y C24 C24 C 0 1 Y N N 19.008 -6.725 7.054 1.665 0.390 0.088 C24 P3Y 17 P3Y C25 C25 C 0 1 Y N N 19.218 -5.333 7.255 1.360 1.711 0.413 C25 P3Y 18 P3Y N26 N26 N 0 1 Y N N 19.967 -4.575 6.389 2.312 2.614 0.542 N26 P3Y 19 P3Y C27 C27 C 0 1 Y N N 20.536 -5.164 5.291 3.584 2.316 0.373 C27 P3Y 20 P3Y C28 C28 C 0 1 Y N N 20.373 -6.544 5.026 3.977 1.018 0.046 C28 P3Y 21 P3Y C29 C29 C 0 1 Y N N 19.603 -7.310 5.925 3.000 0.028 -0.095 C29 P3Y 22 P3Y C33 C33 C 0 1 N N N 21.013 -7.158 3.842 5.407 0.692 -0.142 C33 P3Y 23 P3Y O34 O34 O 0 1 N N N 22.225 -7.406 3.885 6.144 1.486 -0.694 O34 P3Y 24 P3Y N35 N35 N 0 1 N N N 20.249 -7.468 2.699 5.894 -0.486 0.297 N35 P3Y 25 P3Y C41 C41 C 0 1 N N N 18.774 -7.476 2.612 7.329 -0.765 0.206 C41 P3Y 26 P3Y C45 C45 C 0 1 N N N 21.007 -7.927 1.516 4.988 -1.486 0.866 C45 P3Y 27 P3Y C1 C1 C 0 1 N N N 17.672 -4.112 12.008 -3.597 2.122 -2.443 C1 P3Y 28 P3Y H11A 1H1 H 0 0 N N N 17.652 -3.842 13.074 -2.976 2.001 -3.330 H11A P3Y 29 P3Y H12 2H1 H 0 1 N N N 18.549 -3.652 11.530 -4.641 2.221 -2.740 H12 P3Y 30 P3Y H13 3H1 H 0 1 N N N 16.755 -3.748 11.521 -3.287 3.016 -1.901 H13 P3Y 31 P3Y H16 H16 H 0 1 N N N 19.204 -4.718 14.087 -5.060 2.878 -0.796 H16 P3Y 32 P3Y H17 H17 H 0 1 N N N 20.215 -6.199 15.802 -6.348 2.862 1.299 H17 P3Y 33 P3Y H18 H18 H 0 1 N N N 19.951 -8.661 15.619 -6.182 0.953 2.841 H18 P3Y 34 P3Y H19 H19 H 0 1 N N N 18.702 -9.659 13.721 -4.734 -0.957 2.293 H19 P3Y 35 P3Y H10 H10 H 0 1 N N N 16.140 -9.815 12.757 -4.598 -2.884 -0.153 H10 P3Y 36 P3Y H11 H11 H 0 1 N N N 15.260 -10.590 10.460 -2.510 -4.257 -0.630 H11 P3Y 37 P3Y H2 H2 H 0 1 N N N 17.104 -8.576 6.421 1.923 -2.225 -0.527 H2 P3Y 38 P3Y H4 H4 H 0 1 N N N 19.061 -6.791 9.817 -1.019 0.757 0.388 H4 P3Y 39 P3Y H25 H25 H 0 1 N N N 18.774 -4.857 8.117 0.330 1.999 0.560 H25 P3Y 40 P3Y H27 H27 H 0 1 N N N 21.122 -4.562 4.613 4.332 3.087 0.488 H27 P3Y 41 P3Y H29 H29 H 0 1 N N N 19.468 -8.366 5.742 3.270 -0.988 -0.343 H29 P3Y 42 P3Y H411 1H41 H 0 0 N N N 18.346 -7.478 3.625 7.824 -0.429 1.117 H411 P3Y 43 P3Y H412 2H41 H 0 0 N N N 18.434 -6.580 2.072 7.483 -1.837 0.083 H412 P3Y 44 P3Y H413 3H41 H 0 0 N N N 18.444 -8.376 2.073 7.748 -0.237 -0.651 H413 P3Y 45 P3Y H451 1H45 H 0 0 N N N 20.322 -8.041 0.663 4.555 -2.083 0.063 H451 P3Y 46 P3Y H452 2H45 H 0 0 N N N 21.782 -7.187 1.268 5.543 -2.136 1.543 H452 P3Y 47 P3Y H453 3H45 H 0 0 N N N 21.481 -8.895 1.737 4.191 -0.984 1.416 H453 P3Y 48 # 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 P3Y N1 C6 SING Y N 1 P3Y N1 C2 DOUB Y N 2 P3Y C2 C3 SING Y N 3 P3Y C2 H2 SING N N 4 P3Y C3 C4 DOUB Y N 5 P3Y C3 C24 SING Y N 6 P3Y C4 C5 SING Y N 7 P3Y C4 H4 SING N N 8 P3Y C5 C9 SING Y N 9 P3Y C5 C6 DOUB Y N 10 P3Y C6 N11 SING Y N 11 P3Y C9 C14 SING Y N 12 P3Y C9 C10 DOUB Y N 13 P3Y C10 N11 SING Y N 14 P3Y C10 H10 SING N N 15 P3Y N11 H11 SING N N 16 P3Y C14 C19 SING Y N 17 P3Y C14 C15 DOUB Y N 18 P3Y C15 O1 SING N N 19 P3Y C15 C16 SING Y N 20 P3Y C16 C17 DOUB Y N 21 P3Y C16 H16 SING N N 22 P3Y C17 C18 SING Y N 23 P3Y C17 H17 SING N N 24 P3Y C18 C19 DOUB Y N 25 P3Y C18 H18 SING N N 26 P3Y C19 H19 SING N N 27 P3Y O1 C1 SING N N 28 P3Y C24 C25 SING Y N 29 P3Y C24 C29 DOUB Y N 30 P3Y C25 N26 DOUB Y N 31 P3Y C25 H25 SING N N 32 P3Y N26 C27 SING Y N 33 P3Y C27 C28 DOUB Y N 34 P3Y C27 H27 SING N N 35 P3Y C28 C29 SING Y N 36 P3Y C28 C33 SING N N 37 P3Y C29 H29 SING N N 38 P3Y C33 O34 DOUB N N 39 P3Y C33 N35 SING N N 40 P3Y N35 C41 SING N N 41 P3Y N35 C45 SING N N 42 P3Y C41 H411 SING N N 43 P3Y C41 H412 SING N N 44 P3Y C41 H413 SING N N 45 P3Y C45 H451 SING N N 46 P3Y C45 H452 SING N N 47 P3Y C45 H453 SING N N 48 P3Y C1 H11A SING N N 49 P3Y C1 H12 SING N N 50 P3Y C1 H13 SING N N 51 # 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 P3Y SMILES ACDLabs 10.04 "O=C(N(C)C)c4cc(c1cc2c(nc1)ncc2c3ccccc3OC)cnc4" P3Y SMILES_CANONICAL CACTVS 3.341 "COc1ccccc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C" P3Y SMILES CACTVS 3.341 "COc1ccccc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C" P3Y SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)C(=O)c1cc(cnc1)c2cc3c(c[nH]c3nc2)c4ccccc4OC" P3Y SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)C(=O)c1cc(cnc1)c2cc3c(c[nH]c3nc2)c4ccccc4OC" P3Y InChI InChI 1.03 "InChI=1S/C22H20N4O2/c1-26(2)22(27)16-8-14(10-23-11-16)15-9-18-19(13-25-21(18)24-12-15)17-6-4-5-7-20(17)28-3/h4-13H,1-3H3,(H,24,25)" P3Y InChIKey InChI 1.03 GYQRHHQPEMOLKH-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 P3Y "SYSTEMATIC NAME" ACDLabs 10.04 "5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide" P3Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[3-(2-methoxyphenyl)-1H-pyrrolo[3,2-e]pyridin-5-yl]-N,N-dimethyl-pyridine-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P3Y "Create component" 2007-08-02 RCSB P3Y "Modify aromatic_flag" 2011-06-04 RCSB P3Y "Modify descriptor" 2011-06-04 RCSB #