data_QC5 # _chem_comp.id QC5 _chem_comp.name "2-(4-(4-fluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazol-1-yl)-N,N-dimethylethanamine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 F N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-07 _chem_comp.pdbx_modified_date 2014-09-05 _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 298.358 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QC5 _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 3ZME _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 QC5 C1 C1 C 0 1 Y N N 124.679 102.404 -43.833 0.180 0.860 0.154 C1 QC5 1 QC5 C2 C2 C 0 1 Y N N 124.059 102.438 -45.104 -0.320 -0.457 0.260 C2 QC5 2 QC5 C3 C3 C 0 1 Y N N 123.578 103.721 -45.274 0.743 -1.283 0.477 C3 QC5 3 QC5 N1 N1 N 0 1 Y N N 123.887 104.422 -44.084 1.856 -0.521 0.505 N1 QC5 4 QC5 C4 C4 C 0 1 N N N 123.592 105.818 -43.806 3.222 -1.007 0.714 C4 QC5 5 QC5 C5 C5 C 0 1 N N N 124.891 106.555 -44.029 4.110 -0.544 -0.444 C5 QC5 6 QC5 N2 N2 N 0 1 N N N 124.724 107.997 -43.911 5.480 -1.030 -0.235 N2 QC5 7 QC5 C6 C6 C 0 1 N N N 123.930 108.503 -44.988 6.304 -0.812 -1.431 C6 QC5 8 QC5 C7 C7 C 0 1 N N N 126.032 108.636 -43.943 6.088 -0.401 0.945 C7 QC5 9 QC5 N3 N3 N 0 1 Y N N 124.556 103.629 -43.228 1.481 0.812 0.301 N3 QC5 10 QC5 C8 C8 C 0 1 Y N N 126.917 100.237 -42.004 -2.148 3.362 -0.830 C8 QC5 11 QC5 C9 C9 C 0 1 Y N N 125.778 99.421 -42.104 -1.277 4.100 -0.003 C9 QC5 12 QC5 C10 C10 C 0 1 Y N N 124.787 100.096 -42.800 -0.329 3.252 0.445 C10 QC5 13 QC5 N4 N4 N 0 1 Y N N 125.340 101.342 -43.145 -0.582 2.016 -0.076 N4 QC5 14 QC5 C11 C11 C 0 1 Y N N 126.649 101.438 -42.644 -1.699 2.090 -0.857 C11 QC5 15 QC5 C12 C12 C 0 1 Y N N 123.813 99.369 -48.101 -4.397 -1.632 -0.040 C12 QC5 16 QC5 C13 C13 C 0 1 Y N N 122.750 100.259 -47.932 -3.432 -2.288 -0.788 C13 QC5 17 QC5 C14 C14 C 0 1 Y N N 122.825 101.251 -46.950 -2.109 -1.910 -0.693 C14 QC5 18 QC5 C15 C15 C 0 1 Y N N 123.958 101.336 -46.149 -1.743 -0.867 0.155 C15 QC5 19 QC5 C16 C16 C 0 1 Y N N 125.036 100.456 -46.330 -2.716 -0.210 0.905 C16 QC5 20 QC5 C17 C17 C 0 1 Y N N 124.954 99.468 -47.317 -4.038 -0.595 0.804 C17 QC5 21 QC5 F F F 0 1 N N N 123.728 98.430 -49.044 -5.693 -2.002 -0.140 F QC5 22 QC5 H3 H3 H 0 1 N N N 123.068 104.112 -46.142 0.701 -2.355 0.604 H3 QC5 23 QC5 H41C H41C H 0 0 N N N 122.816 106.191 -44.490 3.610 -0.608 1.651 H41C QC5 24 QC5 H42C H42C H 0 0 N N N 123.254 105.940 -42.766 3.219 -2.096 0.755 H42C QC5 25 QC5 H51C H51C H 0 0 N N N 125.624 106.219 -43.280 3.722 -0.942 -1.381 H51C QC5 26 QC5 H52C H52C H 0 0 N N N 125.264 106.321 -45.037 4.113 0.546 -0.486 H52C QC5 27 QC5 H61C H61C H 0 0 N N N 123.816 109.592 -44.880 6.342 0.254 -1.657 H61C QC5 28 QC5 H62C H62C H 0 0 N N N 124.425 108.279 -45.945 7.313 -1.181 -1.249 H62C QC5 29 QC5 H63C H63C H 0 0 N N N 122.939 108.027 -44.968 5.868 -1.347 -2.275 H63C QC5 30 QC5 H71C H71C H 0 0 N N N 125.911 109.726 -43.854 5.495 -0.637 1.829 H71C QC5 31 QC5 H72C H72C H 0 0 N N N 126.641 108.266 -43.106 7.102 -0.779 1.077 H72C QC5 32 QC5 H73C H73C H 0 0 N N N 126.532 108.399 -44.894 6.118 0.680 0.806 H73C QC5 33 QC5 H8 H8 H 0 1 N N N 127.842 99.974 -41.513 -3.017 3.744 -1.344 H8 QC5 34 QC5 H9 H9 H 0 1 N N N 125.688 98.423 -41.701 -1.356 5.152 0.229 H9 QC5 35 QC5 H11 H11 H 0 1 N N N 127.316 102.282 -42.739 -2.147 1.272 -1.402 H11 QC5 36 QC5 H10 H10 H 0 1 N N N 123.794 99.738 -43.030 0.490 3.508 1.101 H10 QC5 37 QC5 H13 H13 H 0 1 N N N 121.873 100.181 -48.558 -3.717 -3.097 -1.444 H13 QC5 38 QC5 H17 H17 H 0 1 N N N 125.776 98.784 -47.468 -4.793 -0.086 1.385 H17 QC5 39 QC5 H14 H14 H 0 1 N N N 122.009 101.946 -46.815 -1.357 -2.422 -1.276 H14 QC5 40 QC5 H16 H16 H 0 1 N N N 125.919 100.541 -45.714 -2.437 0.599 1.563 H16 QC5 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 QC5 C1 C2 SING Y N 1 QC5 C1 N3 DOUB Y N 2 QC5 C1 N4 SING N N 3 QC5 C2 C3 DOUB Y N 4 QC5 C2 C15 SING N N 5 QC5 C3 N1 SING Y N 6 QC5 N1 C4 SING N N 7 QC5 N1 N3 SING Y N 8 QC5 C4 C5 SING N N 9 QC5 C5 N2 SING N N 10 QC5 N2 C6 SING N N 11 QC5 N2 C7 SING N N 12 QC5 C8 C9 SING Y N 13 QC5 C8 C11 DOUB Y N 14 QC5 C9 C10 DOUB Y N 15 QC5 C10 N4 SING Y N 16 QC5 N4 C11 SING Y N 17 QC5 C12 C13 SING Y N 18 QC5 C12 C17 DOUB Y N 19 QC5 C12 F SING N N 20 QC5 C13 C14 DOUB Y N 21 QC5 C14 C15 SING Y N 22 QC5 C15 C16 DOUB Y N 23 QC5 C16 C17 SING Y N 24 QC5 C3 H3 SING N N 25 QC5 C4 H41C SING N N 26 QC5 C4 H42C SING N N 27 QC5 C5 H51C SING N N 28 QC5 C5 H52C SING N N 29 QC5 C6 H61C SING N N 30 QC5 C6 H62C SING N N 31 QC5 C6 H63C SING N N 32 QC5 C7 H71C SING N N 33 QC5 C7 H72C SING N N 34 QC5 C7 H73C SING N N 35 QC5 C8 H8 SING N N 36 QC5 C9 H9 SING N N 37 QC5 C11 H11 SING N N 38 QC5 C10 H10 SING N N 39 QC5 C13 H13 SING N N 40 QC5 C17 H17 SING N N 41 QC5 C14 H14 SING N N 42 QC5 C16 H16 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 QC5 SMILES ACDLabs 12.01 "Fc3ccc(c1cn(nc1n2cccc2)CCN(C)C)cc3" QC5 InChI InChI 1.03 "InChI=1S/C17H19FN4/c1-20(2)11-12-22-13-16(14-5-7-15(18)8-6-14)17(19-22)21-9-3-4-10-21/h3-10,13H,11-12H2,1-2H3" QC5 InChIKey InChI 1.03 ZCQVHVWVDAEXBJ-UHFFFAOYSA-N QC5 SMILES_CANONICAL CACTVS 3.385 "CN(C)CCn1cc(c2ccc(F)cc2)c(n1)n3cccc3" QC5 SMILES CACTVS 3.385 "CN(C)CCn1cc(c2ccc(F)cc2)c(n1)n3cccc3" QC5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C)CCn1cc(c(n1)n2cccc2)c3ccc(cc3)F" QC5 SMILES "OpenEye OEToolkits" 1.9.2 "CN(C)CCn1cc(c(n1)n2cccc2)c3ccc(cc3)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 QC5 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[4-(4-fluorophenyl)-3-(1H-pyrrol-1-yl)-1H-pyrazol-1-yl]-N,N-dimethylethanamine" QC5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[4-(4-fluorophenyl)-3-pyrrol-1-yl-pyrazol-1-yl]-N,N-dimethyl-ethanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QC5 "Create component" 2013-02-07 EBI QC5 "Initial release" 2013-05-08 RCSB QC5 "Modify descriptor" 2014-09-05 RCSB #