data_7KF # _chem_comp.id 7KF _chem_comp.name "2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H24 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 352.433 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7KF _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 5TT7 _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 7KF C4 C1 C 0 1 Y N N 1.650 0.092 13.242 0.222 3.300 -1.284 C4 7KF 1 7KF C5 C2 C 0 1 Y N N 0.293 -0.174 13.432 0.741 2.031 -1.112 C5 7KF 2 7KF C6 C3 C 0 1 Y N N -0.484 0.637 14.279 1.796 1.827 -0.232 C6 7KF 3 7KF C8 C4 C 0 1 Y N N -2.705 -0.587 14.185 1.484 -0.551 -0.043 C8 7KF 4 7KF C10 C5 C 0 1 Y N N -3.227 -2.625 13.149 -0.646 -1.444 -0.079 C10 7KF 5 7KF C15 C6 C 0 1 N N N 0.218 -4.732 10.311 -3.596 -0.174 2.048 C15 7KF 6 7KF C17 C7 C 0 1 N N N 0.894 -4.631 12.758 -4.865 -0.768 -0.021 C17 7KF 7 7KF C22 C8 C 0 1 Y N N -4.927 -1.564 14.300 1.106 -2.929 0.025 C22 7KF 8 7KF C28 C9 C 0 1 Y N N 0.124 1.721 14.917 2.326 2.900 0.473 C28 7KF 9 7KF C1 C10 C 0 1 N N N 2.098 3.169 15.438 2.376 5.331 1.061 C1 7KF 10 7KF C2 C11 C 0 1 Y N N 1.474 1.985 14.733 1.802 4.166 0.297 C2 7KF 11 7KF C3 C12 C 0 1 Y N N 2.240 1.174 13.894 0.752 4.366 -0.580 C3 7KF 12 7KF N7 N1 N 0 1 N N N -1.857 0.455 14.530 2.323 0.545 -0.055 N7 7KF 13 7KF N9 N2 N 0 1 Y N N -2.362 -1.644 13.446 0.164 -0.396 -0.090 N9 7KF 14 7KF N11 N3 N 0 1 N N N -2.812 -3.706 12.392 -2.009 -1.236 -0.130 N11 7KF 15 7KF C12 C13 C 0 1 N N R -1.398 -3.853 12.000 -2.539 0.128 -0.196 C12 7KF 16 7KF C14 C14 C 0 1 N N N -1.273 -4.683 10.709 -2.653 0.700 1.219 C14 7KF 17 7KF C16 C15 C 0 1 N N N 1.029 -5.405 11.432 -4.979 -0.196 1.394 C16 7KF 18 7KF C18 C16 C 0 1 N N S -0.585 -4.458 13.170 -3.922 0.106 -0.850 C18 7KF 19 7KF N20 N4 N 0 1 N N N -1.131 -5.763 13.608 -3.813 -0.443 -2.208 N20 7KF 20 7KF N21 N5 N 0 1 Y N N -4.496 -2.587 13.572 -0.186 -2.690 -0.020 N21 7KF 21 7KF C23 C17 C 0 1 N N N -6.238 -1.202 14.944 1.940 -4.182 0.090 C23 7KF 22 7KF N24 N6 N 0 1 N N N -5.998 0.059 15.673 3.340 -3.740 0.115 N24 7KF 23 7KF C25 C18 C 0 1 N N N -4.734 0.461 15.458 3.369 -2.396 0.071 C25 7KF 24 7KF O26 O1 O 0 1 N N N -4.201 1.458 15.924 4.382 -1.723 0.077 O26 7KF 25 7KF C27 C19 C 0 1 Y N N -4.043 -0.513 14.626 2.007 -1.858 0.015 C27 7KF 26 7KF H1 H1 H 0 1 N N N 2.240 -0.538 12.593 -0.595 3.460 -1.972 H1 7KF 27 7KF H2 H2 H 0 1 N N N -0.165 -1.010 12.924 0.327 1.199 -1.662 H2 7KF 28 7KF H3 H3 H 0 1 N N N 0.330 -5.309 9.381 -3.201 -1.189 2.097 H3 7KF 29 7KF H4 H4 H 0 1 N N N 0.589 -3.708 10.154 -3.677 0.233 3.056 H4 7KF 30 7KF H5 H5 H 0 1 N N N 1.422 -5.184 13.549 -4.470 -1.783 0.028 H5 7KF 31 7KF H6 H6 H 0 1 N N N 1.350 -3.637 12.639 -5.850 -0.784 -0.487 H6 7KF 32 7KF H7 H7 H 0 1 N N N -0.463 2.360 15.560 3.146 2.745 1.159 H7 7KF 33 7KF H8 H8 H 0 1 N N N 2.015 4.062 14.800 3.183 5.783 0.484 H8 7KF 34 7KF H9 H9 H 0 1 N N N 1.574 3.348 16.388 1.595 6.072 1.235 H9 7KF 35 7KF H10 H10 H 0 1 N N N 3.159 2.959 15.638 2.765 4.982 2.018 H10 7KF 36 7KF H11 H11 H 0 1 N N N 3.289 1.385 13.750 0.345 5.357 -0.716 H11 7KF 37 7KF H12 H12 H 0 1 N N N -2.292 1.197 15.040 3.279 0.424 0.058 H12 7KF 38 7KF H13 H13 H 0 1 N N N -3.342 -3.681 11.544 -2.615 -1.992 -0.122 H13 7KF 39 7KF H14 H14 H 0 1 N N N -0.988 -2.853 11.794 -1.868 0.751 -0.787 H14 7KF 40 7KF H15 H15 H 0 1 N N N -1.858 -4.212 9.905 -3.048 1.715 1.169 H15 7KF 41 7KF H16 H16 H 0 1 N N N -1.646 -5.703 10.884 -1.668 0.716 1.684 H16 7KF 42 7KF H17 H17 H 0 1 N N N 0.660 -6.431 11.576 -5.650 -0.819 1.985 H17 7KF 43 7KF H18 H18 H 0 1 N N N 2.089 -5.435 11.140 -5.373 0.819 1.345 H18 7KF 44 7KF H19 H19 H 0 1 N N N -0.625 -3.753 14.014 -4.317 1.121 -0.899 H19 7KF 45 7KF H20 H20 H 0 1 N N N -0.580 -6.119 14.363 -4.714 -0.468 -2.662 H20 7KF 46 7KF H21 H21 H 0 1 N N N -2.076 -5.643 13.913 -3.146 0.079 -2.757 H21 7KF 47 7KF H23 H23 H 0 1 N N N -7.014 -1.059 14.177 1.707 -4.741 0.996 H23 7KF 48 7KF H22 H22 H 0 1 N N N -6.553 -1.993 15.641 1.758 -4.800 -0.790 H22 7KF 49 7KF H24 H24 H 0 1 N N N -6.670 0.538 16.238 4.115 -4.321 0.156 H24 7KF 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 7KF C15 C14 SING N N 1 7KF C15 C16 SING N N 2 7KF C14 C12 SING N N 3 7KF C16 C17 SING N N 4 7KF C12 N11 SING N N 5 7KF C12 C18 SING N N 6 7KF N11 C10 SING N N 7 7KF C17 C18 SING N N 8 7KF C10 N9 DOUB Y N 9 7KF C10 N21 SING Y N 10 7KF C18 N20 SING N N 11 7KF C4 C5 DOUB Y N 12 7KF C4 C3 SING Y N 13 7KF C5 C6 SING Y N 14 7KF N9 C8 SING Y N 15 7KF N21 C22 DOUB Y N 16 7KF C3 C2 DOUB Y N 17 7KF C8 N7 SING N N 18 7KF C8 C27 DOUB Y N 19 7KF C6 N7 SING N N 20 7KF C6 C28 DOUB Y N 21 7KF C22 C27 SING Y N 22 7KF C22 C23 SING N N 23 7KF C27 C25 SING N N 24 7KF C2 C28 SING Y N 25 7KF C2 C1 SING N N 26 7KF C23 N24 SING N N 27 7KF C25 N24 SING N N 28 7KF C25 O26 DOUB N N 29 7KF C4 H1 SING N N 30 7KF C5 H2 SING N N 31 7KF C15 H3 SING N N 32 7KF C15 H4 SING N N 33 7KF C17 H5 SING N N 34 7KF C17 H6 SING N N 35 7KF C28 H7 SING N N 36 7KF C1 H8 SING N N 37 7KF C1 H9 SING N N 38 7KF C1 H10 SING N N 39 7KF C3 H11 SING N N 40 7KF N7 H12 SING N N 41 7KF N11 H13 SING N N 42 7KF C12 H14 SING N N 43 7KF C14 H15 SING N N 44 7KF C14 H16 SING N N 45 7KF C16 H17 SING N N 46 7KF C16 H18 SING N N 47 7KF C18 H19 SING N N 48 7KF N20 H20 SING N N 49 7KF N20 H21 SING N N 50 7KF C23 H23 SING N N 51 7KF C23 H22 SING N N 52 7KF N24 H24 SING N N 53 # 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 7KF SMILES ACDLabs 12.01 "c4cc(Nc2c1c(CNC1=O)nc(n2)NC3C(CCCC3)N)cc(C)c4" 7KF InChI InChI 1.03 "InChI=1S/C19H24N6O/c1-11-5-4-6-12(9-11)22-17-16-15(10-21-18(16)26)24-19(25-17)23-14-8-3-2-7-13(14)20/h4-6,9,13-14H,2-3,7-8,10,20H2,1H3,(H,21,26)(H2,22,23,24,25)/t13-,14+/m0/s1" 7KF InChIKey InChI 1.03 VPNLOOYVNORYBV-UONOGXRCSA-N 7KF SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nc4CNC(=O)c24)c1" 7KF SMILES CACTVS 3.385 "Cc1cccc(Nc2nc(N[CH]3CCCC[CH]3N)nc4CNC(=O)c24)c1" 7KF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)Nc2c3c(nc(n2)N[C@@H]4CCCC[C@@H]4N)CNC3=O" 7KF SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)Nc2c3c(nc(n2)NC4CCCCC4N)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 7KF "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one" 7KF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[[(1~{R},2~{S})-2-azanylcyclohexyl]amino]-4-[(3-methylphenyl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-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 7KF "Create component" 2016-11-04 RCSB 7KF "Initial release" 2016-11-30 RCSB #