data_7KG # _chem_comp.id 7KG _chem_comp.name "6-{[(1R,2S)-2-aminocyclohexyl]amino}-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-1,2-dihydro-3H-pyrrolo[3,4-c]pyridin-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H21 F N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-04 _chem_comp.pdbx_modified_date 2016-11-25 _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 344.387 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7KG _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 5TR6 _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 7KG C4 C1 C 0 1 Y N N -1.188 0.253 14.771 2.247 -1.099 -0.080 C4 7KG 1 7KG C5 C2 C 0 1 Y N N 0.085 0.012 14.207 3.458 -1.099 -0.804 C5 7KG 2 7KG C7 C3 C 0 1 Y N N -2.369 -0.631 14.529 1.275 0.015 0.001 C7 7KG 3 7KG C13 C4 C 0 1 N N N -1.217 -4.949 11.079 -2.789 -1.509 -1.240 C13 7KG 4 7KG C15 C5 C 0 1 N N N 1.063 -5.749 11.890 -5.187 -0.808 -1.305 C15 7KG 5 7KG C17 C6 C 0 1 N N S -0.549 -4.628 13.526 -4.045 -1.154 0.891 C17 7KG 6 7KG C20 C7 C 0 1 Y N N -4.372 -2.452 13.900 -0.546 2.065 0.152 C20 7KG 7 7KG C22 C8 C 0 1 Y N N -4.691 -1.342 14.648 0.788 2.379 0.087 C22 7KG 8 7KG C1 C9 C 0 1 N N N 0.795 3.049 16.022 3.503 -4.410 0.635 C1 7KG 9 7KG N2 N1 N 0 1 Y N N 0.207 1.851 15.406 3.219 -3.041 0.198 N2 7KG 10 7KG C3 C10 C 0 1 Y N N -1.072 1.411 15.508 2.133 -2.318 0.528 C3 7KG 11 7KG N6 N2 N 0 1 Y N N 0.903 0.958 14.582 4.031 -2.260 -0.633 N6 7KG 12 7KG N8 N3 N 0 1 Y N N -2.132 -1.728 13.792 -0.024 -0.245 0.069 N8 7KG 13 7KG C9 C11 C 0 1 Y N N -3.051 -2.639 13.461 -0.929 0.718 0.143 C9 7KG 14 7KG N10 N4 N 0 1 N N N -2.715 -3.758 12.692 -2.273 0.389 0.213 N10 7KG 15 7KG C11 C12 C 0 1 N N R -1.307 -4.027 12.319 -2.684 -1.017 0.205 C11 7KG 16 7KG C14 C13 C 0 1 N N N 0.265 -5.172 10.703 -3.826 -0.670 -1.991 C14 7KG 17 7KG C16 C14 C 0 1 N N N 0.934 -4.855 13.146 -5.081 -0.315 0.140 C16 7KG 18 7KG N19 N5 N 0 1 N N N -1.173 -5.890 13.981 -3.944 -0.681 2.278 N19 7KG 19 7KG F21 F1 F 0 1 N N N -5.349 -3.331 13.605 -1.477 3.041 0.227 F21 7KG 20 7KG C23 C15 C 0 1 N N N -5.988 -0.888 15.257 1.567 3.667 0.073 C23 7KG 21 7KG N24 N6 N 0 1 N N N -5.668 0.340 15.980 2.983 3.287 -0.011 N24 7KG 22 7KG C25 C16 C 0 1 N N N -4.377 0.632 15.820 3.070 1.946 -0.047 C25 7KG 23 7KG O26 O1 O 0 1 N N N -3.874 1.605 16.346 4.110 1.319 -0.117 O26 7KG 24 7KG C27 C17 C 0 1 Y N N -3.696 -0.389 14.993 1.733 1.344 0.010 C27 7KG 25 7KG H1 H1 H 0 1 N N N 0.340 -0.821 13.568 3.843 -0.283 -1.396 H1 7KG 26 7KG H2 H2 H 0 1 N N N -1.742 -4.478 10.234 -1.820 -1.411 -1.729 H2 7KG 27 7KG H3 H3 H 0 1 N N N -1.686 -5.917 11.308 -3.095 -2.555 -1.246 H3 7KG 28 7KG H4 H4 H 0 1 N N N 0.680 -6.753 12.125 -5.925 -0.210 -1.840 H4 7KG 29 7KG H5 H5 H 0 1 N N N 2.124 -5.818 11.608 -5.492 -1.854 -1.311 H5 7KG 30 7KG H6 H6 H 0 1 N N N -0.582 -3.897 14.348 -4.351 -2.200 0.885 H6 7KG 31 7KG H7 H7 H 0 1 N N N 1.854 3.128 15.734 3.081 -5.115 -0.082 H7 7KG 32 7KG H8 H8 H 0 1 N N N 0.254 3.942 15.676 4.582 -4.556 0.695 H8 7KG 33 7KG H9 H9 H 0 1 N N N 0.717 2.974 17.117 3.059 -4.579 1.616 H9 7KG 34 7KG H10 H10 H 0 1 N N N -1.863 1.886 16.070 1.318 -2.642 1.159 H10 7KG 35 7KG H11 H11 H 0 1 N N N -3.227 -3.680 11.836 -2.942 1.090 0.267 H11 7KG 36 7KG H12 H12 H 0 1 N N N -0.825 -3.072 12.062 -1.946 -1.614 0.739 H12 7KG 37 7KG H13 H13 H 0 1 N N N 0.319 -5.876 9.859 -3.520 0.376 -1.985 H13 7KG 38 7KG H14 H14 H 0 1 N N N 0.708 -4.210 10.407 -3.901 -1.021 -3.020 H14 7KG 39 7KG H15 H15 H 0 1 N N N 1.449 -5.343 13.987 -4.775 0.731 0.146 H15 7KG 40 7KG H16 H16 H 0 1 N N N 1.405 -3.882 12.943 -6.051 -0.413 0.628 H16 7KG 41 7KG H17 H17 H 0 1 N N N -0.662 -6.253 14.760 -4.831 -0.762 2.753 H17 7KG 42 7KG H18 H18 H 0 1 N N N -2.118 -5.714 14.255 -3.220 -1.176 2.777 H18 7KG 43 7KG H20 H20 H 0 1 N N N -6.733 -0.690 14.472 1.288 4.265 -0.794 H20 7KG 44 7KG H19 H19 H 0 1 N N N -6.377 -1.651 15.947 1.383 4.227 0.990 H19 7KG 45 7KG H21 H21 H 0 1 N N N -6.319 0.880 16.514 3.732 3.902 -0.038 H21 7KG 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 7KG C14 C13 SING N N 1 7KG C14 C15 SING N N 2 7KG C13 C11 SING N N 3 7KG C15 C16 SING N N 4 7KG C11 N10 SING N N 5 7KG C11 C17 SING N N 6 7KG N10 C9 SING N N 7 7KG C16 C17 SING N N 8 7KG C9 N8 DOUB Y N 9 7KG C9 C20 SING Y N 10 7KG C17 N19 SING N N 11 7KG F21 C20 SING N N 12 7KG N8 C7 SING Y N 13 7KG C20 C22 DOUB Y N 14 7KG C5 N6 DOUB Y N 15 7KG C5 C4 SING Y N 16 7KG C7 C4 SING N N 17 7KG C7 C27 DOUB Y N 18 7KG N6 N2 SING Y N 19 7KG C22 C27 SING Y N 20 7KG C22 C23 SING N N 21 7KG C4 C3 DOUB Y N 22 7KG C27 C25 SING N N 23 7KG C23 N24 SING N N 24 7KG N2 C3 SING Y N 25 7KG N2 C1 SING N N 26 7KG C25 N24 SING N N 27 7KG C25 O26 DOUB N N 28 7KG C5 H1 SING N N 29 7KG C13 H2 SING N N 30 7KG C13 H3 SING N N 31 7KG C15 H4 SING N N 32 7KG C15 H5 SING N N 33 7KG C17 H6 SING N N 34 7KG C1 H7 SING N N 35 7KG C1 H8 SING N N 36 7KG C1 H9 SING N N 37 7KG C3 H10 SING N N 38 7KG N10 H11 SING N N 39 7KG C11 H12 SING N N 40 7KG C14 H13 SING N N 41 7KG C14 H14 SING N N 42 7KG C16 H15 SING N N 43 7KG C16 H16 SING N N 44 7KG N19 H17 SING N N 45 7KG N19 H18 SING N N 46 7KG C23 H20 SING N N 47 7KG C23 H19 SING N N 48 7KG N24 H21 SING N N 49 # 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 7KG SMILES ACDLabs 12.01 "c1(cn(C)nc1)c2c4c(c(c(n2)NC3CCCCC3N)F)CNC4=O" 7KG InChI InChI 1.03 "InChI=1S/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)/t11-,12+/m0/s1" 7KG InChIKey InChI 1.03 MJHOMTRKVMKCNE-NWDGAFQWSA-N 7KG SMILES_CANONICAL CACTVS 3.385 "Cn1cc(cn1)c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c4CNC(=O)c24" 7KG SMILES CACTVS 3.385 "Cn1cc(cn1)c2nc(N[CH]3CCCC[CH]3N)c(F)c4CNC(=O)c24" 7KG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)c2c3c(c(c(n2)N[C@@H]4CCCC[C@@H]4N)F)CNC3=O" 7KG SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)c2c3c(c(c(n2)NC4CCCCC4N)F)CNC3=O" # 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 7KG "SYSTEMATIC NAME" ACDLabs 12.01 "6-{[(1R,2S)-2-aminocyclohexyl]amino}-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-1,2-dihydro-3H-pyrrolo[3,4-c]pyridin-3-one" 7KG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[[(1~{R},2~{S})-2-azanylcyclohexyl]amino]-7-fluoranyl-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7KG "Create component" 2016-11-04 RCSB 7KG "Initial release" 2016-11-30 RCSB #