data_4HZ # _chem_comp.id 4HZ _chem_comp.name "N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-L-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 Cl F4 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-20 _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 416.761 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4HZ _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 4YTF _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 4HZ C1 C1 C 0 1 N N S 14.648 14.814 5.708 -2.377 -0.621 -0.444 C1 4HZ 1 4HZ N2 N1 N 0 1 Y N N 17.379 10.501 5.122 2.449 -1.730 0.070 N2 4HZ 2 4HZ C3 C2 C 0 1 N N N 15.831 15.811 2.147 -6.037 0.011 0.483 C3 4HZ 3 4HZ C4 C3 C 0 1 N N N 15.762 14.695 1.149 -6.826 1.309 0.303 C4 4HZ 4 4HZ C5 C4 C 0 1 Y N N 16.407 13.035 5.757 -0.240 -1.825 -0.155 C5 4HZ 5 4HZ C6 C5 C 0 1 Y N N 17.709 12.614 6.221 0.492 -3.006 0.010 C6 4HZ 6 4HZ C8 C6 C 0 1 Y N N 16.140 10.944 4.687 1.730 -0.626 -0.087 C8 4HZ 7 4HZ C9 C7 C 0 1 Y N N 15.363 10.035 3.859 2.419 0.682 -0.141 C9 4HZ 8 4HZ C10 C8 C 0 1 Y N N 15.745 8.749 3.515 1.839 1.900 -0.296 C10 4HZ 9 4HZ C15 C9 C 0 1 Y N N 11.895 9.932 1.475 6.327 2.070 0.094 C15 4HZ 10 4HZ F3 F1 F 0 1 N N N 18.461 13.390 6.939 -0.131 -4.203 0.059 F3 4HZ 11 4HZ C7 C10 C 0 1 Y N N 18.146 11.333 5.882 1.868 -2.919 0.122 C7 4HZ 12 4HZ N3 N2 N 0 1 Y N N 15.604 12.179 4.977 0.408 -0.666 -0.199 N3 4HZ 13 4HZ N1 N3 N 0 1 N N N 15.957 14.282 6.095 -1.621 -1.864 -0.271 N1 4HZ 14 4HZ C2 C11 C 0 1 N N N 14.605 15.233 4.228 -3.785 -0.816 0.056 C2 4HZ 15 4HZ N N4 N 0 1 N N N 15.824 15.373 3.537 -4.668 0.201 -0.003 N 4HZ 16 4HZ F2 F2 F 0 1 N N N 16.786 13.867 1.258 -6.856 1.652 -1.053 F2 4HZ 17 4HZ F1 F3 F 0 1 N N N 15.782 15.137 -0.105 -8.134 1.128 0.767 F1 4HZ 18 4HZ F F4 F 0 1 N N N 14.645 13.970 1.268 -6.211 2.334 1.030 F 4HZ 19 4HZ O O1 O 0 1 N N N 13.501 15.392 3.651 -4.124 -1.888 0.512 O 4HZ 20 4HZ C C12 C 0 1 N N N 14.345 16.050 6.554 -2.409 -0.246 -1.927 C 4HZ 21 4HZ C12 C13 C 0 1 Y N N 14.137 10.288 3.191 3.866 0.920 -0.030 C12 4HZ 22 4HZ C13 C14 C 0 1 Y N N 13.203 11.374 3.086 4.978 0.096 0.146 C13 4HZ 23 4HZ C14 C15 C 0 1 Y N N 12.105 11.161 2.223 6.226 0.691 0.207 C14 4HZ 24 4HZ CL CL1 CL 0 0 N N N 10.961 12.413 1.981 7.649 -0.279 0.424 CL 4HZ 25 4HZ N5 N5 N 0 1 Y N N 12.775 8.870 1.567 5.264 2.827 -0.075 N5 4HZ 26 4HZ C11 C16 C 0 1 Y N N 13.843 9.074 2.412 4.044 2.311 -0.137 C11 4HZ 27 4HZ N4 N6 N 0 1 Y N N 14.827 8.170 2.650 2.796 2.869 -0.297 N4 4HZ 28 4HZ H1 H1 H 0 1 N N N 13.869 14.058 5.887 -1.898 0.177 0.123 H1 4HZ 29 4HZ H2 H2 H 0 1 N N N 16.758 16.376 1.968 -6.014 -0.256 1.540 H2 4HZ 30 4HZ H3 H3 H 0 1 N N N 14.964 16.469 1.989 -6.516 -0.787 -0.083 H3 4HZ 31 4HZ H4 H4 H 0 1 N N N 16.640 8.261 3.873 0.778 2.074 -0.403 H4 4HZ 32 4HZ H5 H5 H 0 1 N N N 11.031 9.847 0.832 7.302 2.532 0.139 H5 4HZ 33 4HZ H6 H6 H 0 1 N N N 19.111 10.994 6.229 2.463 -3.812 0.251 H6 4HZ 34 4HZ H7 H7 H 0 1 N N N 16.630 14.922 5.725 -2.087 -2.714 -0.238 H7 4HZ 35 4HZ H8 H8 H 0 1 N N N 16.687 15.171 4.001 -4.397 1.058 -0.368 H8 4HZ 36 4HZ H9 H9 H 0 1 N N N 14.369 15.780 7.620 -2.889 -1.044 -2.493 H9 4HZ 37 4HZ H10 H10 H 0 1 N N N 15.100 16.825 6.355 -2.972 0.679 -2.055 H10 4HZ 38 4HZ H11 H11 H 0 1 N N N 13.348 16.435 6.296 -1.391 -0.105 -2.288 H11 4HZ 39 4HZ H12 H12 H 0 1 N N N 13.332 12.296 3.633 4.867 -0.975 0.231 H12 4HZ 40 4HZ H13 H13 H 0 1 N N N 14.881 7.247 2.268 2.623 3.818 -0.396 H13 4HZ 41 # 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 4HZ F1 C4 SING N N 1 4HZ C4 F2 SING N N 2 4HZ C4 F SING N N 3 4HZ C4 C3 SING N N 4 4HZ C15 N5 DOUB Y N 5 4HZ C15 C14 SING Y N 6 4HZ N5 C11 SING Y N 7 4HZ CL C14 SING N N 8 4HZ C3 N SING N N 9 4HZ C14 C13 DOUB Y N 10 4HZ C11 N4 SING Y N 11 4HZ C11 C12 DOUB Y N 12 4HZ N4 C10 SING Y N 13 4HZ C13 C12 SING Y N 14 4HZ C12 C9 SING Y N 15 4HZ C10 C9 DOUB Y N 16 4HZ N C2 SING N N 17 4HZ O C2 DOUB N N 18 4HZ C9 C8 SING N N 19 4HZ C2 C1 SING N N 20 4HZ C8 N3 DOUB Y N 21 4HZ C8 N2 SING Y N 22 4HZ N3 C5 SING Y N 23 4HZ N2 C7 DOUB Y N 24 4HZ C1 N1 SING N N 25 4HZ C1 C SING N N 26 4HZ C5 N1 SING N N 27 4HZ C5 C6 DOUB Y N 28 4HZ C7 C6 SING Y N 29 4HZ C6 F3 SING N N 30 4HZ C1 H1 SING N N 31 4HZ C3 H2 SING N N 32 4HZ C3 H3 SING N N 33 4HZ C10 H4 SING N N 34 4HZ C15 H5 SING N N 35 4HZ C7 H6 SING N N 36 4HZ N1 H7 SING N N 37 4HZ N H8 SING N N 38 4HZ C H9 SING N N 39 4HZ C H10 SING N N 40 4HZ C H11 SING N N 41 4HZ C13 H12 SING N N 42 4HZ N4 H13 SING N N 43 # 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 4HZ SMILES ACDLabs 12.01 "C(Nc1c(F)cnc(n1)c2cnc3c2cc(cn3)Cl)(C)C(NCC(F)(F)F)=O" 4HZ InChI InChI 1.03 "InChI=1S/C16H13ClF4N6O/c1-7(15(28)25-6-16(19,20)21)26-14-11(18)5-24-13(27-14)10-4-23-12-9(10)2-8(17)3-22-12/h2-5,7H,6H2,1H3,(H,22,23)(H,25,28)(H,24,26,27)/t7-/m0/s1" 4HZ InChIKey InChI 1.03 JWSTVRZOAIEUAO-ZETCQYMHSA-N 4HZ SMILES_CANONICAL CACTVS 3.385 "C[C@H](Nc1nc(ncc1F)c2c[nH]c3ncc(Cl)cc23)C(=O)NCC(F)(F)F" 4HZ SMILES CACTVS 3.385 "C[CH](Nc1nc(ncc1F)c2c[nH]c3ncc(Cl)cc23)C(=O)NCC(F)(F)F" 4HZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H](C(=O)NCC(F)(F)F)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)Cl)F" 4HZ SMILES "OpenEye OEToolkits" 1.9.2 "CC(C(=O)NCC(F)(F)F)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)Cl)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 4HZ "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-L-alaninamide" 4HZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-[[2-(5-chloranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoranyl-pyrimidin-4-yl]amino]-N-[2,2,2-tris(fluoranyl)ethyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4HZ "Create component" 2015-03-20 RCSB 4HZ "Initial release" 2015-08-12 RCSB #