data_63N # _chem_comp.id 63N _chem_comp.name "N-{2-[1-(cyclopropylsulfonyl)-1H-pyrazol-4-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 N8 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-20 _chem_comp.pdbx_modified_date 2016-04-01 _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 424.480 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 63N _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 5HIC _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 63N C14 C1 C 0 1 Y N N -55.283 1.011 -24.341 -1.084 2.641 -0.120 C14 63N 1 63N C5 C2 C 0 1 Y N N -51.363 -0.317 -19.172 -5.668 -2.499 0.101 C5 63N 2 63N C7 C3 C 0 1 Y N N -52.992 1.018 -19.694 -3.716 -1.547 0.163 C7 63N 3 63N C8 C4 C 0 1 Y N N -52.636 0.299 -20.865 -4.679 -0.531 -0.003 C8 63N 4 63N C9 C5 C 0 1 Y N N -53.332 0.558 -22.047 -4.249 0.787 -0.091 C9 63N 5 63N C10 C6 C 0 1 Y N N -54.395 1.464 -22.037 -2.892 1.053 -0.007 C10 63N 6 63N C12 C7 C 0 1 Y N N -54.028 1.960 -19.784 -2.370 -1.191 0.235 C12 63N 7 63N C3 C8 C 0 1 N N N -51.580 -2.863 -21.296 -7.882 -1.058 -1.469 C3 63N 8 63N C1 C9 C 0 1 N N N -49.413 -1.577 -21.182 -8.081 -0.827 1.011 C1 63N 9 63N C2 C10 C 0 1 N N N -50.925 -1.484 -21.413 -7.206 -0.521 -0.206 C2 63N 10 63N N4 N1 N 0 1 Y N N -51.596 -0.531 -20.508 -5.899 -1.164 -0.042 N4 63N 11 63N N6 N2 N 0 1 Y N N -52.165 0.595 -18.702 -4.392 -2.722 0.223 N6 63N 12 63N N11 N3 N 0 1 Y N N -54.688 2.138 -20.922 -2.010 0.073 0.154 N11 63N 13 63N N13 N4 N 0 1 N N N -55.113 1.787 -23.198 -2.444 2.370 -0.093 N13 63N 14 63N C15 C11 C 0 1 Y N N -56.504 1.107 -25.028 -0.625 3.945 -0.317 C15 63N 15 63N C16 C12 C 0 1 Y N N -56.674 0.333 -26.168 0.739 4.168 -0.337 C16 63N 16 63N N17 N5 N 0 1 Y N N -55.699 -0.481 -26.569 1.565 3.147 -0.169 N17 63N 17 63N C18 C13 C 0 1 Y N N -54.539 -0.553 -25.911 1.102 1.918 0.016 C18 63N 18 63N N19 N6 N 0 1 Y N N -54.328 0.192 -24.820 -0.200 1.663 0.046 N19 63N 19 63N C20 C14 C 0 1 Y N N -53.499 -1.512 -26.368 2.061 0.803 0.199 C20 63N 20 63N C21 C15 C 0 1 Y N N -53.355 -2.100 -27.645 1.734 -0.553 0.399 C21 63N 21 63N N22 N7 N 0 1 Y N N -52.344 -2.928 -27.602 2.848 -1.225 0.517 N22 63N 22 63N N23 N8 N 0 1 Y N N -51.817 -2.926 -26.299 3.921 -0.333 0.398 N23 63N 23 63N C24 C16 C 0 1 Y N N -52.545 -2.064 -25.564 3.423 0.902 0.198 C24 63N 24 63N S25 S1 S 0 1 N N N -50.529 -3.829 -25.725 5.526 -0.730 0.482 S25 63N 25 63N O26 O1 O 0 1 N N N -49.841 -4.202 -26.915 6.160 0.463 0.924 O26 63N 26 63N O27 O2 O 0 1 N N N -49.919 -2.999 -24.738 5.554 -1.910 1.273 O27 63N 27 63N C28 C17 C 0 1 N N N -51.278 -5.292 -24.938 5.991 -1.101 -1.232 C28 63N 28 63N C29 C18 C 0 1 N N N -50.454 -6.584 -24.898 7.408 -1.622 -1.482 C29 63N 29 63N C30 C19 C 0 1 N N N -50.689 -5.787 -23.614 6.212 -2.569 -1.602 C30 63N 30 63N H1 H1 H 0 1 N N N -50.616 -0.835 -18.590 -6.433 -3.261 0.114 H1 63N 31 63N H2 H2 H 0 1 N N N -53.050 0.061 -22.964 -4.960 1.589 -0.222 H2 63N 32 63N H3 H3 H 0 1 N N N -54.292 2.547 -18.917 -1.619 -1.956 0.369 H3 63N 33 63N H4 H4 H 0 1 N N N -52.663 -2.771 -21.465 -8.854 -0.580 -1.591 H4 63N 34 63N H5 H5 H 0 1 N N N -51.148 -3.539 -22.048 -7.259 -0.840 -2.336 H5 63N 35 63N H6 H6 H 0 1 N N N -51.400 -3.270 -20.290 -8.016 -2.136 -1.379 H6 63N 36 63N H7 H7 H 0 1 N N N -48.966 -0.576 -21.271 -8.215 -1.905 1.101 H7 63N 37 63N H8 H8 H 0 1 N N N -49.220 -1.977 -20.176 -7.599 -0.445 1.911 H8 63N 38 63N H9 H9 H 0 1 N N N -48.968 -2.246 -21.934 -9.053 -0.349 0.889 H9 63N 39 63N H10 H10 H 0 1 N N N -51.077 -1.136 -22.445 -7.072 0.557 -0.296 H10 63N 40 63N H11 H11 H 0 1 N N N -55.556 2.683 -23.205 -3.084 3.098 -0.135 H11 63N 41 63N H12 H12 H 0 1 N N N -57.288 1.764 -24.680 -1.320 4.760 -0.452 H12 63N 42 63N H13 H13 H 0 1 N N N -57.595 0.391 -26.729 1.127 5.165 -0.487 H13 63N 43 63N H14 H14 H 0 1 N N N -53.973 -1.900 -28.508 0.737 -0.965 0.447 H14 63N 44 63N H15 H15 H 0 1 N N N -52.399 -1.847 -24.516 3.997 1.807 0.065 H15 63N 45 63N H16 H16 H 0 1 N N N -52.365 -5.367 -25.090 5.553 -0.451 -1.989 H16 63N 46 63N H17 H17 H 0 1 N N N -50.948 -7.556 -25.040 7.901 -1.315 -2.404 H17 63N 47 63N H18 H18 H 0 1 N N N -49.453 -6.612 -25.352 8.060 -1.742 -0.617 H18 63N 48 63N H19 H19 H 0 1 N N N -49.856 -5.242 -23.145 6.078 -3.312 -0.816 H19 63N 49 63N H20 H20 H 0 1 N N N -51.352 -6.187 -22.833 5.919 -2.885 -2.603 H20 63N 50 # 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 63N C21 N22 DOUB Y N 1 63N C21 C20 SING Y N 2 63N N22 N23 SING Y N 3 63N O26 S25 DOUB N N 4 63N N17 C16 DOUB Y N 5 63N N17 C18 SING Y N 6 63N C20 C18 SING N N 7 63N C20 C24 DOUB Y N 8 63N N23 S25 SING N N 9 63N N23 C24 SING Y N 10 63N C16 C15 SING Y N 11 63N C18 N19 DOUB Y N 12 63N S25 C28 SING N N 13 63N S25 O27 DOUB N N 14 63N C15 C14 DOUB Y N 15 63N C28 C29 SING N N 16 63N C28 C30 SING N N 17 63N C29 C30 SING N N 18 63N N19 C14 SING Y N 19 63N C14 N13 SING N N 20 63N N13 C10 SING N N 21 63N C9 C10 DOUB Y N 22 63N C9 C8 SING Y N 23 63N C10 N11 SING Y N 24 63N C2 C3 SING N N 25 63N C2 C1 SING N N 26 63N C2 N4 SING N N 27 63N N11 C12 DOUB Y N 28 63N C8 N4 SING Y N 29 63N C8 C7 DOUB Y N 30 63N N4 C5 SING Y N 31 63N C12 C7 SING Y N 32 63N C7 N6 SING Y N 33 63N C5 N6 DOUB Y N 34 63N C5 H1 SING N N 35 63N C9 H2 SING N N 36 63N C12 H3 SING N N 37 63N C3 H4 SING N N 38 63N C3 H5 SING N N 39 63N C3 H6 SING N N 40 63N C1 H7 SING N N 41 63N C1 H8 SING N N 42 63N C1 H9 SING N N 43 63N C2 H10 SING N N 44 63N N13 H11 SING N N 45 63N C15 H12 SING N N 46 63N C16 H13 SING N N 47 63N C21 H14 SING N N 48 63N C24 H15 SING N N 49 63N C28 H16 SING N N 50 63N C29 H17 SING N N 51 63N C29 H18 SING N N 52 63N C30 H19 SING N N 53 63N C30 H20 SING N N 54 # 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 63N SMILES ACDLabs 12.01 "c3(Nc2cc1c(ncn1C(C)C)cn2)ccnc(n3)c4cn(nc4)S(C5CC5)(=O)=O" 63N InChI InChI 1.03 "InChI=1S/C19H20N8O2S/c1-12(2)26-11-22-15-9-21-18(7-16(15)26)24-17-5-6-20-19(25-17)13-8-23-27(10-13)30(28,29)14-3-4-14/h5-12,14H,3-4H2,1-2H3,(H,20,21,24,25)" 63N InChIKey InChI 1.03 KFXLXULLMZFVJO-UHFFFAOYSA-N 63N SMILES_CANONICAL CACTVS 3.385 "CC(C)n1cnc2cnc(Nc3ccnc(n3)c4cnn(c4)[S](=O)(=O)C5CC5)cc12" 63N SMILES CACTVS 3.385 "CC(C)n1cnc2cnc(Nc3ccnc(n3)c4cnn(c4)[S](=O)(=O)C5CC5)cc12" 63N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)n1cnc2c1cc(nc2)Nc3ccnc(n3)c4cnn(c4)S(=O)(=O)C5CC5" 63N SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)n1cnc2c1cc(nc2)Nc3ccnc(n3)c4cnn(c4)S(=O)(=O)C5CC5" # 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 63N "SYSTEMATIC NAME" ACDLabs 12.01 "N-{2-[1-(cyclopropylsulfonyl)-1H-pyrazol-4-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine" 63N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-1-propan-2-yl-imidazo[4,5-c]pyridin-6-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 63N "Create component" 2016-01-20 RCSB 63N "Initial release" 2016-04-06 RCSB #