data_P31 # _chem_comp.id P31 _chem_comp.name "5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H15 Cl F3 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-03 _chem_comp.pdbx_modified_date 2015-08-07 _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 417.815 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P31 _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 4R7H _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 P31 C1 C1 C 0 1 Y N N -19.449 -1.860 17.704 -5.866 -1.964 0.055 C1 P31 1 P31 C2 C2 C 0 1 Y N N -20.717 -2.023 18.241 -6.488 -1.855 -1.180 C2 P31 2 P31 N4 N4 N 0 1 Y N N -21.605 -1.030 18.468 -6.470 -0.730 -1.863 N4 P31 3 P31 C5 C5 C 0 1 Y N N -19.002 -0.596 17.354 -5.210 -0.867 0.584 C5 P31 4 P31 C7 C7 C 0 1 Y N N -19.883 0.472 17.566 -5.205 0.316 -0.159 C7 P31 5 P31 C8 C8 C 0 1 Y N N -21.130 0.176 18.111 -5.858 0.353 -1.406 C8 P31 6 P31 N9 N9 N 0 1 Y N N -21.817 1.347 18.232 -5.693 1.623 -1.907 N9 P31 7 P31 C11 C11 C 0 1 Y N N -19.828 1.885 17.353 -4.641 1.651 0.048 C11 P31 8 P31 C12 C12 C 0 1 N N N -18.687 2.671 16.785 -3.846 2.114 1.241 C12 P31 9 P31 C15 C15 C 0 1 Y N N -19.215 4.054 16.548 -2.396 1.750 1.051 C15 P31 10 P31 C16 C16 C 0 1 Y N N -19.764 4.430 15.331 -1.919 0.532 1.493 C16 P31 11 P31 N18 N18 N 0 1 Y N N -20.261 5.659 15.069 -0.651 0.203 1.332 N18 P31 12 P31 C19 C19 C 0 1 Y N N -20.224 6.593 16.052 0.209 1.020 0.745 C19 P31 13 P31 C20 C20 C 0 1 Y N N -19.687 6.292 17.301 -0.203 2.263 0.275 C20 P31 14 P31 C22 C22 C 0 1 Y N N -19.183 5.021 17.546 -1.527 2.634 0.424 C22 P31 15 P31 N24 N24 N 0 1 N N N -20.719 7.880 15.859 1.536 0.633 0.596 N24 P31 16 P31 C26 C26 C 0 1 N N N -21.297 8.305 14.598 2.493 1.531 -0.053 C26 P31 17 P31 C29 C29 C 0 1 Y N N -20.628 9.597 14.245 3.851 0.879 -0.088 C29 P31 18 P31 C30 C30 C 0 1 Y N N -21.047 2.383 17.781 -4.967 2.382 -1.029 C30 P31 19 P31 C32 C32 C 0 1 Y N N -19.248 9.650 14.114 4.221 0.090 -1.161 C32 P31 20 P31 N34 N34 N 0 1 Y N N -18.553 10.765 13.815 5.407 -0.485 -1.198 N34 P31 21 P31 C35 C35 C 0 1 Y N N -19.260 11.898 13.630 6.282 -0.332 -0.223 C35 P31 22 P31 C36 C36 C 0 1 Y N N -20.645 11.952 13.750 5.983 0.442 0.881 C36 P31 23 P31 C38 C38 C 0 1 Y N N -21.334 10.784 14.061 4.747 1.067 0.953 C38 P31 24 P31 C40 C40 C 0 1 N N N -18.460 13.122 13.315 7.623 -1.016 -0.312 C40 P31 25 P31 F41 F41 F 0 1 N N N -18.850 14.185 14.065 8.580 -0.256 0.369 F41 P31 26 P31 F42 F42 F 0 1 N N N -17.137 12.932 13.569 7.538 -2.286 0.268 F42 P31 27 P31 F43 F43 F 0 1 N N N -18.504 13.568 12.039 7.995 -1.140 -1.655 F43 P31 28 P31 CL1 CL44 CL 0 0 N N N -18.406 -3.195 17.456 -5.916 -3.462 0.932 CL44 P31 29 P31 H1 H1 H 0 1 N N N -21.020 -3.027 18.499 -7.000 -2.713 -1.590 H1 P31 30 P31 H2 H2 H 0 1 N N N -18.018 -0.441 16.936 -4.718 -0.923 1.543 H2 P31 31 P31 H3 H3 H 0 1 N N N -22.744 1.435 18.596 -6.041 1.935 -2.757 H3 P31 32 P31 H4 H4 H 0 1 N N N -18.348 2.224 15.839 -3.939 3.196 1.342 H4 P31 33 P31 H5 H5 H 0 1 N N N -17.850 2.699 17.498 -4.227 1.632 2.141 H5 P31 34 P31 H6 H6 H 0 1 N N N -19.796 3.693 14.542 -2.592 -0.160 1.978 H6 P31 35 P31 H7 H7 H 0 1 N N N -19.662 7.044 18.076 0.501 2.928 -0.203 H7 P31 36 P31 H8 H8 H 0 1 N N N -18.766 4.784 18.513 -1.877 3.590 0.065 H8 P31 37 P31 H9 H9 H 0 1 N N N -19.957 8.502 16.041 1.827 -0.233 0.922 H9 P31 38 P31 H10 H10 H 0 1 N N N -22.381 8.455 14.707 2.164 1.739 -1.071 H10 P31 39 P31 H11 H11 H 0 1 N N N -21.107 7.552 13.819 2.553 2.465 0.507 H11 P31 40 P31 H12 H12 H 0 1 N N N -21.342 3.422 17.762 -4.697 3.417 -1.181 H12 P31 41 P31 H13 H13 H 0 1 N N N -18.693 8.735 14.262 3.531 -0.058 -1.978 H13 P31 42 P31 H14 H14 H 0 1 N N N -21.175 12.882 13.605 6.704 0.563 1.676 H14 P31 43 P31 H15 H15 H 0 1 N N N -22.409 10.797 14.159 4.485 1.678 1.804 H15 P31 44 # 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 P31 F43 C40 SING N N 1 P31 C40 F42 SING N N 2 P31 C40 C35 SING N N 3 P31 C40 F41 SING N N 4 P31 C35 C36 DOUB Y N 5 P31 C35 N34 SING Y N 6 P31 C36 C38 SING Y N 7 P31 N34 C32 DOUB Y N 8 P31 C38 C29 DOUB Y N 9 P31 C32 C29 SING Y N 10 P31 C29 C26 SING N N 11 P31 C26 N24 SING N N 12 P31 N18 C16 DOUB Y N 13 P31 N18 C19 SING Y N 14 P31 C16 C15 SING Y N 15 P31 N24 C19 SING N N 16 P31 C19 C20 DOUB Y N 17 P31 C15 C12 SING N N 18 P31 C15 C22 DOUB Y N 19 P31 C12 C11 SING N N 20 P31 C20 C22 SING Y N 21 P31 C11 C7 SING Y N 22 P31 C11 C30 DOUB Y N 23 P31 C5 C7 DOUB Y N 24 P31 C5 C1 SING Y N 25 P31 CL1 C1 SING N N 26 P31 C7 C8 SING Y N 27 P31 C1 C2 DOUB Y N 28 P31 C30 N9 SING Y N 29 P31 C8 N9 SING Y N 30 P31 C8 N4 DOUB Y N 31 P31 C2 N4 SING Y N 32 P31 C2 H1 SING N N 33 P31 C5 H2 SING N N 34 P31 N9 H3 SING N N 35 P31 C12 H4 SING N N 36 P31 C12 H5 SING N N 37 P31 C16 H6 SING N N 38 P31 C20 H7 SING N N 39 P31 C22 H8 SING N N 40 P31 N24 H9 SING N N 41 P31 C26 H10 SING N N 42 P31 C26 H11 SING N N 43 P31 C30 H12 SING N N 44 P31 C32 H13 SING N N 45 P31 C36 H14 SING N N 46 P31 C38 H15 SING N N 47 # 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 P31 SMILES ACDLabs 12.01 "FC(F)(F)c1ncc(cc1)CNc2ncc(cc2)Cc4c3cc(Cl)cnc3nc4" P31 InChI InChI 1.03 "InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)" P31 InChIKey InChI 1.03 JGWRKYUXBBNENE-UHFFFAOYSA-N P31 SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1" P31 SMILES CACTVS 3.385 "FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1" P31 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ncc1Cc2c[nH]c3c2cc(cn3)Cl)NCc4ccc(nc4)C(F)(F)F" P31 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ncc1Cc2c[nH]c3c2cc(cn3)Cl)NCc4ccc(nc4)C(F)(F)F" # 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 P31 "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine" P31 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[(5-chloranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]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 P31 "Create component" 2014-09-03 RCSB P31 "Initial release" 2015-08-12 RCSB #