data_CQW # _chem_comp.id CQW _chem_comp.name "5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 Cl N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-04-15 _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 274.709 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CQW _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 3CQW _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 CQW C7 C7 C 0 1 Y N N 3.505 3.664 15.779 3.211 -0.555 0.168 C7 CQW 1 CQW C9 C9 C 0 1 Y N N 4.660 5.653 16.133 2.308 -2.668 0.038 C9 CQW 2 CQW C13 C13 C 0 1 Y N N 4.655 2.897 16.070 1.917 -0.018 0.036 C13 CQW 3 CQW C21 C21 C 0 1 Y N N 8.154 3.392 19.370 -3.155 0.007 -0.553 C21 CQW 4 CQW N5 N5 N 0 1 Y N N 2.462 2.791 15.504 4.077 0.498 0.273 N5 CQW 5 CQW C18 C18 C 0 1 N N N 8.448 4.416 18.316 -2.299 -0.002 -1.793 C18 CQW 6 CQW CL1 CL1 CL 0 0 N N N 5.189 0.034 16.018 0.805 2.615 -0.053 CL1 CQW 7 CQW C2 C2 C 0 1 Y N N 4.238 1.487 15.880 2.073 1.436 0.069 C2 CQW 8 CQW C3 C3 C 0 1 Y N N 2.929 1.505 15.576 3.386 1.683 0.212 C3 CQW 9 CQW N8 N8 N 0 1 Y N N 3.536 4.998 15.813 3.354 -1.880 0.163 N8 CQW 10 CQW C12 C12 C 0 1 Y N N 5.810 3.628 16.424 0.832 -0.899 -0.090 C12 CQW 11 CQW N11 N11 N 0 1 Y N N 5.769 4.966 16.399 1.076 -2.206 -0.079 N11 CQW 12 CQW N14 N14 N 0 1 N N N 7.058 3.039 16.720 -0.459 -0.419 -0.222 N14 CQW 13 CQW C28 C28 C 0 1 N N N 7.164 1.879 17.636 -1.292 -0.824 0.923 C28 CQW 14 CQW C27 C27 C 0 1 Y N N 7.598 2.215 19.042 -2.705 -0.363 0.667 C27 CQW 15 CQW N26 N26 N 0 1 Y N N 7.621 1.413 20.162 -3.713 -0.239 1.532 N26 CQW 16 CQW C24 C24 C 0 1 Y N N 8.194 2.098 21.147 -4.771 0.195 0.897 C24 CQW 17 CQW N22 N22 N 0 1 Y N N 8.556 3.312 20.686 -4.460 0.356 -0.410 N22 CQW 18 CQW C15 C15 C 0 1 N N N 8.269 3.879 16.878 -1.051 -0.847 -1.497 C15 CQW 19 CQW H9 H9 H 0 1 N N N 4.666 6.732 16.175 2.463 -3.737 0.038 H9 CQW 20 CQW HN5 HN5 H 0 1 N N N 1.523 3.057 15.288 5.038 0.420 0.375 HN5 CQW 21 CQW H18 H18 H 0 1 N N N 7.759 5.262 18.456 -2.854 -0.442 -2.622 H18 CQW 22 CQW H18A H18A H 0 0 N N N 9.502 4.710 18.428 -2.004 1.016 -2.046 H18A CQW 23 CQW H3 H3 H 0 1 N N N 2.326 0.624 15.411 3.830 2.665 0.271 H3 CQW 24 CQW H28 H28 H 0 1 N N N 6.171 1.409 17.696 -1.272 -1.909 1.026 H28 CQW 25 CQW H28A H28A H 0 0 N N N 7.942 1.223 17.219 -0.913 -0.361 1.834 H28A CQW 26 CQW H24 H24 H 0 1 N N N 8.345 1.739 22.154 -5.736 0.390 1.343 H24 CQW 27 CQW HN22 HN22 H 0 0 N N N 9.030 4.024 21.204 -5.055 0.664 -1.112 HN22 CQW 28 CQW H15 H15 H 0 1 N N N 8.185 4.738 16.196 -1.331 -1.898 -1.433 H15 CQW 29 CQW H15A H15A H 0 0 N N N 9.141 3.249 16.649 -0.324 -0.713 -2.298 H15A CQW 30 # 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 CQW C7 C13 DOUB Y N 1 CQW C7 N5 SING Y N 2 CQW C7 N8 SING Y N 3 CQW C9 N8 DOUB Y N 4 CQW C9 N11 SING Y N 5 CQW C13 C2 SING Y N 6 CQW C13 C12 SING Y N 7 CQW C21 C18 SING N N 8 CQW C21 C27 DOUB Y N 9 CQW C21 N22 SING Y N 10 CQW N5 C3 SING Y N 11 CQW C18 C15 SING N N 12 CQW CL1 C2 SING N N 13 CQW C2 C3 DOUB Y N 14 CQW C12 N11 DOUB Y N 15 CQW C12 N14 SING N N 16 CQW N14 C28 SING N N 17 CQW N14 C15 SING N N 18 CQW C28 C27 SING N N 19 CQW C27 N26 SING Y N 20 CQW N26 C24 DOUB Y N 21 CQW C24 N22 SING Y N 22 CQW C9 H9 SING N N 23 CQW N5 HN5 SING N N 24 CQW C18 H18 SING N N 25 CQW C18 H18A SING N N 26 CQW C3 H3 SING N N 27 CQW C28 H28 SING N N 28 CQW C28 H28A SING N N 29 CQW C24 H24 SING N N 30 CQW N22 HN22 SING N N 31 CQW C15 H15 SING N N 32 CQW C15 H15A SING N N 33 # 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 CQW SMILES ACDLabs 10.04 "Clc4c1c(ncnc1N3Cc2ncnc2CC3)nc4" CQW SMILES_CANONICAL CACTVS 3.341 "Clc1c[nH]c2ncnc(N3CCc4[nH]cnc4C3)c12" CQW SMILES CACTVS 3.341 "Clc1c[nH]c2ncnc(N3CCc4[nH]cnc4C3)c12" CQW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(c2c([nH]1)ncnc2[N@]3CCc4c(nc[nH]4)C3)Cl" CQW SMILES "OpenEye OEToolkits" 1.5.0 "c1c(c2c([nH]1)ncnc2N3CCc4c(nc[nH]4)C3)Cl" CQW InChI InChI 1.03 "InChI=1S/C12H11ClN6/c13-7-3-14-11-10(7)12(18-6-17-11)19-2-1-8-9(4-19)16-5-15-8/h3,5-6H,1-2,4H2,(H,15,16)(H,14,17,18)" CQW InChIKey InChI 1.03 YFFJXGRXFASBDL-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 CQW "SYSTEMATIC NAME" ACDLabs 10.04 "5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine" CQW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-chloro-4-[(5S)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-7H-pyrrolo[3,2-e]pyrimidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CQW "Create component" 2008-04-15 RCSB CQW "Modify aromatic_flag" 2011-06-04 RCSB CQW "Modify descriptor" 2011-06-04 RCSB #