data_LGV # _chem_comp.id LGV _chem_comp.name "N-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}methyl)-6-fluoropyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 F N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-19 _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 392.390 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LGV _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 3NW7 _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 LGV C1 C1 C 0 1 Y N N -17.457 8.933 11.308 -1.245 5.016 0.161 C1 LGV 1 LGV C2 C2 C 0 1 Y N N -12.869 2.072 11.707 5.153 -2.022 -0.085 C2 LGV 2 LGV C3 C3 C 0 1 Y N N -17.982 7.873 12.095 -2.356 4.173 0.105 C3 LGV 3 LGV C4 C4 C 0 1 Y N N -11.954 1.521 12.609 6.487 -1.664 -0.050 C4 LGV 4 LGV C5 C5 C 0 1 Y N N -18.474 2.429 12.746 -3.814 -0.957 -0.162 C5 LGV 5 LGV C6 C6 C 0 1 Y N N -14.444 0.406 12.409 4.615 0.324 0.019 C6 LGV 6 LGV C7 C7 C 0 1 Y N N -16.749 8.369 10.264 -0.130 4.240 0.135 C7 LGV 7 LGV C8 C8 C 0 1 Y N N -14.146 1.496 11.600 4.191 -1.004 -0.050 C8 LGV 8 LGV C9 C9 C 0 1 Y N N -17.577 6.697 11.507 -1.874 2.880 0.050 C9 LGV 9 LGV C10 C10 C 0 1 Y N N -18.933 1.443 13.605 -4.780 -1.965 -0.224 C10 LGV 10 LGV C11 C11 C 0 1 Y N N -18.785 3.665 13.388 -4.461 0.240 -0.113 C11 LGV 11 LGV C12 C12 C 0 1 Y N N -12.363 0.436 13.354 6.828 -0.322 0.024 C12 LGV 12 LGV C13 C13 C 0 1 Y N N -17.788 5.307 11.833 -2.489 1.608 -0.020 C13 LGV 13 LGV C14 C14 C 0 1 Y N N -16.497 4.865 9.918 -0.399 0.606 -0.038 C14 LGV 14 LGV C15 C15 C 0 1 N N N -15.227 1.980 10.703 2.751 -1.331 -0.086 C15 LGV 15 LGV C16 C16 C 0 1 N N N -18.344 -0.704 12.166 -4.281 -4.182 1.030 C16 LGV 16 LGV C17 C17 C 0 1 N N N -19.818 -0.717 12.447 -3.103 -3.922 0.089 C17 LGV 17 LGV C18 C18 C 0 1 N N N -18.868 -0.076 13.428 -4.506 -3.445 -0.291 C18 LGV 18 LGV C19 C19 C 0 1 N N N -15.932 3.726 9.106 0.406 -0.667 -0.088 C19 LGV 19 LGV N20 N20 N 0 1 Y N N -13.582 -0.138 13.280 5.898 0.617 0.061 N20 LGV 20 LGV N21 N21 N 0 1 Y N N -19.392 3.425 14.562 -5.795 -0.016 -0.144 N21 LGV 21 LGV N22 N22 N 0 1 Y N N -17.226 4.457 11.009 -1.729 0.526 -0.061 N22 LGV 22 LGV N23 N23 N 0 1 Y N N -16.263 6.091 9.567 0.230 1.747 0.010 N23 LGV 23 LGV N24 N24 N 0 1 Y N N -19.472 2.082 14.674 -5.963 -1.405 -0.214 N24 LGV 24 LGV N25 N25 N 0 1 Y N N -16.827 7.011 10.394 -0.494 2.947 0.064 N25 LGV 25 LGV N26 N26 N 0 1 N N N -18.537 4.938 12.947 -3.865 1.497 -0.044 N26 LGV 26 LGV N27 N27 N 0 1 N N N -14.947 3.104 9.967 1.834 -0.343 -0.052 N27 LGV 27 LGV O28 O28 O 0 1 N N N -16.305 1.397 10.682 2.392 -2.491 -0.147 O28 LGV 28 LGV F29 F29 F 0 1 N N N -11.510 -0.109 14.223 8.132 0.033 0.059 F29 LGV 29 LGV H1 H1 H 0 1 N N N -17.588 9.989 11.492 -1.268 6.095 0.212 H1 LGV 30 LGV H2 H2 H 0 1 N N N -12.599 2.926 11.103 4.859 -3.059 -0.143 H2 LGV 31 LGV H3 H3 H 0 1 N N N -18.585 7.972 12.986 -3.393 4.474 0.105 H3 LGV 32 LGV H4 H4 H 0 1 N N N -10.961 1.931 12.718 7.256 -2.422 -0.079 H4 LGV 33 LGV H5 H5 H 0 1 N N N -17.985 2.291 11.793 -2.744 -1.102 -0.150 H5 LGV 34 LGV H6 H6 H 0 1 N N N -15.429 -0.029 12.331 3.884 1.118 0.051 H6 LGV 35 LGV H7 H7 H 0 1 N N N -16.228 8.905 9.485 0.887 4.604 0.165 H7 LGV 36 LGV H16 H16 H 0 1 N N N -17.634 -1.531 12.017 -4.649 -5.206 1.105 H16 LGV 37 LGV H16A H16A H 0 0 N N N -17.776 -0.269 11.330 -4.331 -3.597 1.948 H16A LGV 38 LGV H17 H17 H 0 1 N N N -20.663 -0.296 11.882 -2.378 -3.165 0.388 H17 LGV 39 LGV H17A H17A H 0 0 N N N -20.521 -1.554 12.567 -2.696 -4.774 -0.456 H17A LGV 40 LGV H18 H18 H 0 1 N N N -18.617 -0.192 14.493 -5.023 -3.983 -1.086 H18 LGV 41 LGV H19 H19 H 0 1 N N N -16.720 3.011 8.829 0.154 -1.291 0.770 H19 LGV 42 LGV H19A H19A H 0 0 N N N -15.468 4.095 8.179 0.179 -1.206 -1.008 H19A LGV 43 LGV HN26 HN26 H 0 0 N N N -18.937 5.682 13.483 -4.417 2.294 -0.013 HN26 LGV 44 LGV HN27 HN27 H 0 0 N N N -14.034 3.507 10.027 2.121 0.583 -0.004 HN27 LGV 45 LGV HN21 HN21 H 0 0 N N N -19.719 4.104 15.220 -6.504 0.645 -0.122 HN21 LGV 46 # 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 LGV C7 C1 DOUB Y N 1 LGV C1 C3 SING Y N 2 LGV C1 H1 SING N N 3 LGV C8 C2 DOUB Y N 4 LGV C2 C4 SING Y N 5 LGV C2 H2 SING N N 6 LGV C9 C3 DOUB Y N 7 LGV C3 H3 SING N N 8 LGV C4 C12 DOUB Y N 9 LGV C4 H4 SING N N 10 LGV C5 C11 DOUB Y N 11 LGV C5 C10 SING Y N 12 LGV C5 H5 SING N N 13 LGV C8 C6 SING Y N 14 LGV C6 N20 DOUB Y N 15 LGV C6 H6 SING N N 16 LGV C7 N25 SING Y N 17 LGV C7 H7 SING N N 18 LGV C15 C8 SING N N 19 LGV N25 C9 SING Y N 20 LGV C9 C13 SING Y N 21 LGV C18 C10 SING N N 22 LGV C10 N24 DOUB Y N 23 LGV N26 C11 SING N N 24 LGV C11 N21 SING Y N 25 LGV N20 C12 SING Y N 26 LGV C12 F29 SING N N 27 LGV N22 C13 DOUB Y N 28 LGV C13 N26 SING N N 29 LGV C19 C14 SING N N 30 LGV N23 C14 DOUB Y N 31 LGV C14 N22 SING Y N 32 LGV N27 C15 SING N N 33 LGV O28 C15 DOUB N N 34 LGV C16 C17 SING N N 35 LGV C16 C18 SING N N 36 LGV C16 H16 SING N N 37 LGV C16 H16A SING N N 38 LGV C17 C18 SING N N 39 LGV C17 H17 SING N N 40 LGV C17 H17A SING N N 41 LGV C18 H18 SING N N 42 LGV C19 N27 SING N N 43 LGV C19 H19 SING N N 44 LGV C19 H19A SING N N 45 LGV N21 N24 SING Y N 46 LGV N23 N25 SING Y N 47 LGV N26 HN26 SING N N 48 LGV N27 HN27 SING N N 49 LGV N21 HN21 SING N N 50 # 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 LGV SMILES ACDLabs 12.01 "Fc1ncc(cc1)C(=O)NCc3nn2c(ccc2)c(n3)Nc4cc(nn4)C5CC5" LGV SMILES_CANONICAL CACTVS 3.370 "Fc1ccc(cn1)C(=O)NCc2nn3cccc3c(Nc4[nH]nc(c4)C5CC5)n2" LGV SMILES CACTVS 3.370 "Fc1ccc(cn1)C(=O)NCc2nn3cccc3c(Nc4[nH]nc(c4)C5CC5)n2" LGV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(nc(nn2c1)CNC(=O)c3ccc(nc3)F)Nc4cc(n[nH]4)C5CC5" LGV SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c(nc(nn2c1)CNC(=O)c3ccc(nc3)F)Nc4cc(n[nH]4)C5CC5" LGV InChI InChI 1.03 "InChI=1S/C19H17FN8O/c20-15-6-5-12(9-21-15)19(29)22-10-17-24-18(14-2-1-7-28(14)27-17)23-16-8-13(25-26-16)11-3-4-11/h1-2,5-9,11H,3-4,10H2,(H,22,29)(H2,23,24,25,26,27)" LGV InChIKey InChI 1.03 FQECDJFBKXFTIW-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 LGV "SYSTEMATIC NAME" ACDLabs 12.01 "N-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}methyl)-6-fluoropyridine-3-carboxamide" LGV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-6-fluoro-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 LGV "Create component" 2010-07-19 RCSB LGV "Modify aromatic_flag" 2011-06-04 RCSB LGV "Modify descriptor" 2011-06-04 RCSB #