data_NK0 # _chem_comp.id NK0 _chem_comp.name "3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H23 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-02 _chem_comp.pdbx_modified_date 2012-01-27 _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 425.482 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NK0 _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 3S4Q _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 NK0 C1 C1 C 0 1 Y N N -0.219 -6.999 13.474 -7.214 -1.731 1.023 C1 NK0 1 NK0 N1 N1 N 0 1 Y N N 1.765 -4.227 17.717 -1.927 -1.219 0.351 N1 NK0 2 NK0 O1 O1 O 0 1 N N N 1.689 -8.879 17.337 -4.961 1.897 -0.942 O1 NK0 3 NK0 C2 C2 C 0 1 Y N N 0.602 -7.632 12.569 -8.345 -1.540 0.249 C2 NK0 4 NK0 N2 N2 N 0 1 Y N N 2.239 -2.474 19.790 0.781 -0.997 0.521 N2 NK0 5 NK0 O2 O2 O 0 1 N N N 0.240 -1.761 24.456 4.804 -1.699 -0.829 O2 NK0 6 NK0 C3 C3 C 0 1 Y N N 1.663 -8.388 13.020 -8.345 -0.600 -0.766 C3 NK0 7 NK0 N3 N3 N 0 1 Y N N 1.608 -2.872 17.477 -1.116 -2.297 0.737 N3 NK0 8 NK0 C4 C4 C 0 1 Y N N 1.913 -8.502 14.379 -7.217 0.154 -1.013 C4 NK0 9 NK0 N4 N4 N 0 1 N N N 3.106 -4.231 21.151 0.746 1.251 -0.148 N4 NK0 10 NK0 C5 C5 C 0 1 Y N N 1.103 -7.845 15.304 -6.073 -0.033 -0.235 C5 NK0 11 NK0 N5 N5 N 0 1 N N N 1.597 -0.315 25.527 6.573 -0.554 -0.127 N5 NK0 12 NK0 C6 C6 C 0 1 Y N N 0.015 -7.117 14.835 -6.079 -0.984 0.788 C6 NK0 13 NK0 C7 C7 C 0 1 N N N 1.479 -7.818 16.749 -4.859 0.771 -0.494 C7 NK0 14 NK0 C8 C8 C 0 1 Y N N 1.670 -6.471 17.482 -3.528 0.209 -0.209 C8 NK0 15 NK0 C9 C9 C 0 1 Y N N 1.490 -5.217 16.839 -3.251 -1.090 0.193 C9 NK0 16 NK0 C10 C10 C 0 1 Y N N 2.163 -4.803 18.974 -1.317 -0.015 0.050 C10 NK0 17 NK0 C11 C11 C 0 1 Y N N 2.077 -6.203 18.838 -2.295 0.888 -0.299 C11 NK0 18 NK0 C12 C12 C 0 1 N N N 2.261 -7.196 19.907 -2.088 2.326 -0.699 C12 NK0 19 NK0 C13 C13 C 0 1 Y N N 2.454 -3.825 20.010 0.095 0.070 0.148 C13 NK0 20 NK0 C14 C14 C 0 1 Y N N 1.840 -2.090 18.574 0.178 -2.148 0.812 C14 NK0 21 NK0 C15 C15 C 0 1 Y N N 3.383 -3.376 22.226 2.120 1.367 0.081 C15 NK0 22 NK0 C16 C16 C 0 1 Y N N 2.330 -2.851 22.975 2.968 0.318 -0.240 C16 NK0 23 NK0 C17 C17 C 0 1 Y N N 2.547 -1.828 23.894 4.338 0.440 -0.010 C17 NK0 24 NK0 C18 C18 C 0 1 Y N N 3.840 -1.347 24.076 4.847 1.617 0.541 C18 NK0 25 NK0 C19 C19 C 0 1 Y N N 4.897 -1.896 23.370 3.995 2.656 0.857 C19 NK0 26 NK0 C20 C20 C 0 1 Y N N 4.711 -2.924 22.445 2.638 2.538 0.624 C20 NK0 27 NK0 C21 C21 C 0 1 N N N 5.898 -3.579 21.783 1.715 3.679 0.967 C21 NK0 28 NK0 C22 C22 C 0 1 N N N 1.366 -1.305 24.649 5.249 -0.674 -0.349 C22 NK0 29 NK0 C23 C23 C 0 1 N N N 0.521 0.405 26.208 7.475 -1.658 -0.462 C23 NK0 30 NK0 C24 C24 C 0 1 N N N 0.796 1.019 27.514 8.799 -1.745 0.300 C24 NK0 31 NK0 C25 C25 C 0 1 N N N -0.078 -0.164 27.424 8.788 -1.309 -1.166 C25 NK0 32 NK0 H1 H1 H 0 1 N N N -1.051 -6.407 13.122 -7.221 -2.464 1.817 H1 NK0 33 NK0 H2 H2 H 0 1 N N N 0.416 -7.537 11.509 -9.231 -2.128 0.438 H2 NK0 34 NK0 H3 H3 H 0 1 N N N 2.302 -8.894 12.312 -9.231 -0.456 -1.367 H3 NK0 35 NK0 H4 H4 H 0 1 N N N 2.741 -9.104 14.723 -7.219 0.888 -1.806 H4 NK0 36 NK0 HN4 HN4 H 0 1 N N N 3.397 -5.185 21.217 0.250 1.999 -0.514 HN4 NK0 37 NK0 HN5 HN5 H 0 1 N N N 2.544 -0.060 25.723 6.928 0.263 0.256 HN5 NK0 38 NK0 H6 H6 H 0 1 N N N -0.653 -6.640 15.537 -5.197 -1.133 1.393 H6 NK0 39 NK0 H9 H9 H 0 1 N N N 1.183 -5.077 15.813 -3.983 -1.869 0.352 H9 NK0 40 NK0 H12 H12 H 0 1 N N N 3.312 -7.521 19.929 -1.993 2.942 0.195 H12 NK0 41 NK0 H12A H12A H 0 0 N N N 1.996 -6.746 20.875 -1.181 2.411 -1.297 H12A NK0 42 NK0 H12B H12B H 0 0 N N N 1.613 -8.064 19.717 -2.942 2.666 -1.285 H12B NK0 43 NK0 H14 H14 H 0 1 N N N 1.681 -1.030 18.441 0.782 -2.991 1.111 H14 NK0 44 NK0 H16 H16 H 0 1 N N N 1.333 -3.243 22.840 2.569 -0.590 -0.666 H16 NK0 45 NK0 H18 H18 H 0 1 N N N 4.020 -0.541 24.772 5.907 1.715 0.720 H18 NK0 46 NK0 H19 H19 H 0 1 N N N 5.894 -1.518 23.540 4.390 3.566 1.284 H19 NK0 47 NK0 H21 H21 H 0 1 N N N 6.122 -3.063 20.837 1.368 3.570 1.995 H21 NK0 48 NK0 H21A H21A H 0 0 N N N 6.770 -3.516 22.450 2.250 4.623 0.862 H21A NK0 49 NK0 H21B H21B H 0 0 N N N 5.667 -4.635 21.579 0.859 3.669 0.292 H21B NK0 50 NK0 H23 H23 H 0 1 N N N 0.124 0.760 25.245 6.990 -2.595 -0.737 H23 NK0 51 NK0 H24 H24 H 0 1 N N N 1.743 1.176 28.051 8.999 -0.981 1.051 H24 NK0 52 NK0 H24A H24A H 0 0 N N N 0.598 2.034 27.889 9.185 -2.740 0.526 H24A NK0 53 NK0 H25 H25 H 0 1 N N N -1.130 -0.307 27.711 9.167 -2.015 -1.905 H25 NK0 54 NK0 H25A H25A H 0 0 N N N 0.013 -1.164 27.873 8.980 -0.257 -1.380 H25A NK0 55 # 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 NK0 C1 C2 DOUB Y N 1 NK0 C1 C6 SING Y N 2 NK0 N1 N3 SING Y N 3 NK0 N1 C9 SING Y N 4 NK0 N1 C10 SING Y N 5 NK0 O1 C7 DOUB N N 6 NK0 C2 C3 SING Y N 7 NK0 N2 C13 DOUB Y N 8 NK0 N2 C14 SING Y N 9 NK0 O2 C22 DOUB N N 10 NK0 C3 C4 DOUB Y N 11 NK0 N3 C14 DOUB Y N 12 NK0 C4 C5 SING Y N 13 NK0 N4 C13 SING N N 14 NK0 N4 C15 SING N N 15 NK0 C5 C6 DOUB Y N 16 NK0 C5 C7 SING N N 17 NK0 N5 C22 SING N N 18 NK0 N5 C23 SING N N 19 NK0 C7 C8 SING N N 20 NK0 C8 C9 DOUB Y N 21 NK0 C8 C11 SING Y N 22 NK0 C10 C11 DOUB Y N 23 NK0 C10 C13 SING Y N 24 NK0 C11 C12 SING N N 25 NK0 C15 C16 DOUB Y N 26 NK0 C15 C20 SING Y N 27 NK0 C16 C17 SING Y N 28 NK0 C17 C18 DOUB Y N 29 NK0 C17 C22 SING N N 30 NK0 C18 C19 SING Y N 31 NK0 C19 C20 DOUB Y N 32 NK0 C20 C21 SING N N 33 NK0 C23 C24 SING N N 34 NK0 C23 C25 SING N N 35 NK0 C24 C25 SING N N 36 NK0 C1 H1 SING N N 37 NK0 C2 H2 SING N N 38 NK0 C3 H3 SING N N 39 NK0 C4 H4 SING N N 40 NK0 N4 HN4 SING N N 41 NK0 N5 HN5 SING N N 42 NK0 C6 H6 SING N N 43 NK0 C9 H9 SING N N 44 NK0 C12 H12 SING N N 45 NK0 C12 H12A SING N N 46 NK0 C12 H12B SING N N 47 NK0 C14 H14 SING N N 48 NK0 C16 H16 SING N N 49 NK0 C18 H18 SING N N 50 NK0 C19 H19 SING N N 51 NK0 C21 H21 SING N N 52 NK0 C21 H21A SING N N 53 NK0 C21 H21B SING N N 54 NK0 C23 H23 SING N N 55 NK0 C24 H24 SING N N 56 NK0 C24 H24A SING N N 57 NK0 C25 H25 SING N N 58 NK0 C25 H25A SING N N 59 # 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 NK0 SMILES ACDLabs 12.01 "O=C(NC1CC1)c2cc(c(cc2)C)Nc3ncnn4cc(c(c34)C)C(=O)c5ccccc5" NK0 SMILES_CANONICAL CACTVS 3.370 "Cc1ccc(cc1Nc2ncnn3cc(c(C)c23)C(=O)c4ccccc4)C(=O)NC5CC5" NK0 SMILES CACTVS 3.370 "Cc1ccc(cc1Nc2ncnn3cc(c(C)c23)C(=O)c4ccccc4)C(=O)NC5CC5" NK0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1ccc(cc1Nc2c3c(c(cn3ncn2)C(=O)c4ccccc4)C)C(=O)NC5CC5" NK0 SMILES "OpenEye OEToolkits" 1.7.2 "Cc1ccc(cc1Nc2c3c(c(cn3ncn2)C(=O)c4ccccc4)C)C(=O)NC5CC5" NK0 InChI InChI 1.03 "InChI=1S/C25H23N5O2/c1-15-8-9-18(25(32)28-19-10-11-19)12-21(15)29-24-22-16(2)20(13-30(22)27-14-26-24)23(31)17-6-4-3-5-7-17/h3-9,12-14,19H,10-11H2,1-2H3,(H,28,32)(H,26,27,29)" NK0 InChIKey InChI 1.03 CQPNJQRTSADQCI-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 NK0 "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide" NK0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N-cyclopropyl-4-methyl-3-[[5-methyl-6-(phenylcarbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NK0 "Create component" 2011-06-02 RCSB NK0 "Modify aromatic_flag" 2011-06-04 RCSB NK0 "Modify descriptor" 2011-06-04 RCSB #