data_3DC # _chem_comp.id 3DC _chem_comp.name "6-(1H-pyrazol-4-yl)-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-28 _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 277.284 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3DC _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 4U45 _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 3DC C4 C1 C 0 1 Y N N -21.357 8.804 -16.180 5.200 -0.074 -0.757 C4 3DC 1 3DC C5 C2 C 0 1 Y N N -22.248 7.762 -15.989 3.824 -0.149 -0.698 C5 3DC 2 3DC C6 C3 C 0 1 Y N N -22.514 6.918 -17.062 3.121 0.842 -0.013 C6 3DC 3 3DC C11 C4 C 0 1 Y N N -26.242 2.354 -16.619 -2.556 -0.170 0.007 C11 3DC 4 3DC C8 C5 C 0 1 Y N N -24.323 5.461 -16.029 1.074 -0.412 0.107 C8 3DC 5 3DC C9 C6 C 0 1 Y N N -25.051 4.244 -16.196 -0.340 -0.463 0.074 C9 3DC 6 3DC C10 C7 C 0 1 Y N N -25.176 3.189 -17.088 -1.324 0.503 0.007 C10 3DC 7 3DC C12 C8 C 0 1 Y N N -26.748 2.874 -15.443 -2.290 -1.521 0.073 C12 3DC 8 3DC N3 N1 N 0 1 Y N N -20.730 9.041 -17.335 5.850 0.914 -0.172 N3 3DC 9 3DC C1 C9 C 0 1 Y N N -21.881 7.157 -18.276 3.845 1.872 0.586 C1 3DC 10 3DC C2 C10 C 0 1 Y N N -21.000 8.219 -18.354 5.221 1.867 0.490 C2 3DC 11 3DC N7 N2 N 0 1 N N N -23.374 5.798 -16.958 1.730 0.804 0.070 N7 3DC 12 3DC N13 N3 N 0 1 Y N N -26.041 4.028 -15.173 -0.956 -1.699 0.114 N13 3DC 13 3DC N14 N4 N 0 1 Y N N -26.280 4.886 -14.120 -0.148 -2.843 0.184 N14 3DC 14 3DC C15 C11 C 0 1 Y N N -25.506 5.974 -14.139 1.151 -2.725 0.211 C15 3DC 15 3DC N16 N5 N 0 1 Y N N -24.557 6.296 -15.020 1.759 -1.541 0.174 N16 3DC 16 3DC C17 C12 C 0 1 Y N N -26.764 1.174 -17.252 -3.902 0.460 -0.049 C17 3DC 17 3DC C18 C13 C 0 1 Y N N -27.802 0.371 -16.807 -5.098 -0.195 -0.044 C18 3DC 18 3DC N19 N6 N 0 1 Y N N -27.950 -0.618 -17.692 -6.073 0.736 -0.105 N19 3DC 19 3DC N21 N7 N 0 1 Y N N -27.062 -0.531 -18.704 -5.469 1.999 -0.149 N21 3DC 20 3DC C22 C14 C 0 1 Y N N -26.344 0.555 -18.444 -4.172 1.840 -0.110 C22 3DC 21 3DC H1 H1 H 0 1 N N N -21.158 9.463 -15.348 5.753 -0.837 -1.286 H1 3DC 22 3DC H2 H2 H 0 1 N N N -22.724 7.608 -15.032 3.299 -0.962 -1.176 H2 3DC 23 3DC H3 H3 H 0 1 N N N -24.579 3.027 -17.973 -1.174 1.572 -0.036 H3 3DC 24 3DC H4 H4 H 0 1 N N N -27.546 2.456 -14.847 -3.030 -2.308 0.090 H4 3DC 25 3DC H5 H5 H 0 1 N N N -22.072 6.530 -19.135 3.336 2.658 1.125 H5 3DC 26 3DC H6 H6 H 0 1 N N N -20.500 8.395 -19.295 5.790 2.661 0.951 H6 3DC 27 3DC H7 H7 H 0 1 N N N -23.270 5.132 -17.697 1.224 1.630 0.101 H7 3DC 28 3DC H8 H8 H 0 1 N N N -25.669 6.683 -13.341 1.755 -3.619 0.266 H8 3DC 29 3DC H9 H9 H 0 1 N N N -28.384 0.518 -15.909 -5.239 -1.265 0.000 H9 3DC 30 3DC H20 H10 H 0 1 N N N -28.639 -1.339 -17.614 -7.027 0.561 -0.117 H20 3DC 31 3DC H10 H11 H 0 1 N N N -25.540 0.917 -19.068 -3.436 2.629 -0.129 H10 3DC 32 # 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 3DC N21 C22 DOUB Y N 1 3DC N21 N19 SING Y N 2 3DC C22 C17 SING Y N 3 3DC C2 C1 DOUB Y N 4 3DC C2 N3 SING Y N 5 3DC C1 C6 SING Y N 6 3DC N19 C18 SING Y N 7 3DC N3 C4 DOUB Y N 8 3DC C17 C18 DOUB Y N 9 3DC C17 C11 SING N N 10 3DC C10 C11 SING Y N 11 3DC C10 C9 DOUB Y N 12 3DC C6 N7 SING N N 13 3DC C6 C5 DOUB Y N 14 3DC N7 C8 SING N N 15 3DC C11 C12 DOUB Y N 16 3DC C9 C8 SING Y N 17 3DC C9 N13 SING Y N 18 3DC C4 C5 SING Y N 19 3DC C8 N16 DOUB Y N 20 3DC C12 N13 SING Y N 21 3DC N13 N14 SING Y N 22 3DC N16 C15 SING Y N 23 3DC C15 N14 DOUB Y N 24 3DC C4 H1 SING N N 25 3DC C5 H2 SING N N 26 3DC C10 H3 SING N N 27 3DC C12 H4 SING N N 28 3DC C1 H5 SING N N 29 3DC C2 H6 SING N N 30 3DC N7 H7 SING N N 31 3DC C15 H8 SING N N 32 3DC C18 H9 SING N N 33 3DC N19 H20 SING N N 34 3DC C22 H10 SING N N 35 # 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 3DC SMILES ACDLabs 12.01 "n3n2cc(c1cnnc1)cc2c(nc3)Nc4ccncc4" 3DC InChI InChI 1.03 "InChI=1S/C14H11N7/c1-3-15-4-2-12(1)20-14-13-5-10(11-6-17-18-7-11)8-21(13)19-9-16-14/h1-9H,(H,17,18)(H,15,16,19,20)" 3DC InChIKey InChI 1.03 KFPMWFGUHKKDSW-UHFFFAOYSA-N 3DC SMILES_CANONICAL CACTVS 3.385 "[nH]1cc(cn1)c2cn3ncnc(Nc4ccncc4)c3c2" 3DC SMILES CACTVS 3.385 "[nH]1cc(cn1)c2cn3ncnc(Nc4ccncc4)c3c2" 3DC SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cnccc1Nc2c3cc(cn3ncn2)c4c[nH]nc4" 3DC SMILES "OpenEye OEToolkits" 1.9.2 "c1cnccc1Nc2c3cc(cn3ncn2)c4c[nH]nc4" # 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 3DC "SYSTEMATIC NAME" ACDLabs 12.01 "6-(1H-pyrazol-4-yl)-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine" 3DC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-(1H-pyrazol-4-yl)-N-pyridin-4-yl-pyrrolo[2,1-f][1,2,4]triazin-4-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 3DC "Create component" 2014-07-28 RCSB 3DC "Initial release" 2014-09-03 RCSB 3DC "Modify descriptor" 2014-09-05 RCSB #