data_2X6 # _chem_comp.id 2X6 _chem_comp.name "7-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylamino)pyrido[4,3-d]pyrimidin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-02 _chem_comp.pdbx_modified_date 2014-04-18 _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 389.454 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2X6 _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 4PX6 _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 2X6 C1 C1 C 0 1 N N N -0.981 4.751 12.449 -4.415 2.775 -0.025 C1 2X6 1 2X6 C2 C2 C 0 1 N N N -1.048 5.686 11.247 -4.898 2.549 -1.459 C2 2X6 2 2X6 C3 C3 C 0 1 N N N -0.123 5.227 10.138 -4.113 1.395 -2.087 C3 2X6 3 2X6 C11 C11 C 0 1 N N N 6.729 0.784 15.376 -0.355 -4.905 0.052 C11 2X6 4 2X6 C12 C12 C 0 1 Y N N 2.717 0.900 14.186 0.765 -0.936 0.108 C12 2X6 5 2X6 C13 C13 C 0 1 Y N N 0.472 -0.224 14.259 2.437 0.792 0.255 C13 2X6 6 2X6 C14 C14 C 0 1 Y N N -0.272 0.660 13.503 1.529 1.682 0.801 C14 2X6 7 2X6 C15 C15 C 0 1 Y N N -1.645 0.437 13.258 1.860 3.020 0.961 C15 2X6 8 2X6 C16 C16 C 0 1 Y N N -2.308 -0.657 13.753 3.088 3.482 0.582 C16 2X6 9 2X6 C17 C17 C 0 1 Y N N -1.583 -1.572 14.524 4.023 2.603 0.028 C17 2X6 10 2X6 C18 C18 C 0 1 Y N N -0.205 -1.360 14.776 3.701 1.245 -0.132 C18 2X6 11 2X6 C19 C19 C 0 1 Y N N -0.829 -3.284 15.798 5.794 1.545 -0.890 C19 2X6 12 2X6 C20 C20 C 0 1 Y N N -1.957 -2.789 15.176 5.391 2.756 -0.472 C20 2X6 13 2X6 O O O 0 1 N N N 3.866 -1.241 15.837 2.617 -3.108 0.052 O 2X6 14 2X6 C10 C10 C 0 1 N N N 4.550 -0.289 15.436 1.426 -3.360 0.062 C10 2X6 15 2X6 N2 N2 N 0 1 N N N 5.916 -0.266 15.803 0.976 -4.637 0.040 N2 2X6 16 2X6 N3 N3 N 0 1 N N N 6.334 1.794 14.639 -1.270 -3.981 0.079 N3 2X6 17 2X6 C8 C8 C 0 1 Y N N 4.976 1.823 14.242 -0.944 -2.668 0.098 C8 2X6 18 2X6 C7 C7 C 0 1 Y N N 4.550 2.883 13.465 -1.903 -1.657 0.123 C7 2X6 19 2X6 C9 C9 C 0 1 Y N N 4.078 0.801 14.627 0.424 -2.295 0.088 C9 2X6 20 2X6 N6 N6 N 0 1 Y N N 2.267 1.936 13.417 -0.189 -0.017 0.126 N6 2X6 21 2X6 C6 C6 C 0 1 Y N N 3.185 2.904 13.071 -1.479 -0.335 0.137 C6 2X6 22 2X6 N1 N1 N 0 1 N N N 2.743 3.951 12.298 -2.425 0.679 0.155 N1 2X6 23 2X6 C5 C5 C 0 1 N N R 1.354 4.079 11.831 -3.852 0.348 0.167 C5 2X6 24 2X6 C4 C4 C 0 1 N N N 1.302 5.039 10.645 -4.335 0.123 -1.268 C4 2X6 25 2X6 C C C 0 1 N N S 0.438 4.610 12.983 -4.637 1.502 0.794 C 2X6 26 2X6 N N N 0 1 N N N 0.956 5.913 13.425 -4.173 1.718 2.171 N 2X6 27 2X6 N4 N4 N 0 1 N N N 1.846 -0.100 14.565 2.095 -0.555 0.098 N4 2X6 28 2X6 N5 N5 N 0 1 Y N N 0.248 -2.422 15.562 4.800 0.628 -0.688 N5 2X6 29 2X6 H1 H1 H 0 1 N N N -1.623 5.152 13.247 -3.353 3.021 -0.034 H1 2X6 30 2X6 H2 H2 H 0 1 N N N -1.347 3.759 12.148 -4.975 3.597 0.421 H2 2X6 31 2X6 H3 H3 H 0 1 N N N -0.753 6.697 11.563 -5.960 2.303 -1.451 H3 2X6 32 2X6 H4 H4 H 0 1 N N N -2.080 5.707 10.867 -4.740 3.456 -2.043 H4 2X6 33 2X6 H5 H5 H 0 1 N N N -0.122 5.982 9.338 -4.457 1.235 -3.108 H5 2X6 34 2X6 H6 H6 H 0 1 N N N -0.490 4.270 9.739 -3.051 1.641 -2.095 H6 2X6 35 2X6 H7 H7 H 0 1 N N N 7.766 0.763 15.676 -0.669 -5.938 0.033 H7 2X6 36 2X6 H8 H8 H 0 1 N N N 0.204 1.538 13.092 0.553 1.332 1.105 H8 2X6 37 2X6 H9 H9 H 0 1 N N N -2.191 1.152 12.661 1.140 3.702 1.388 H9 2X6 38 2X6 H10 H10 H 0 1 N N N -3.359 -0.808 13.553 3.337 4.525 0.710 H10 2X6 39 2X6 H11 H11 H 0 1 N N N -0.784 -4.195 16.377 6.763 1.327 -1.315 H11 2X6 40 2X6 H12 H12 H 0 1 N N N -2.940 -3.237 15.181 5.967 3.669 -0.499 H12 2X6 41 2X6 H13 H13 H 0 1 N N N 6.297 -0.999 16.366 1.613 -5.368 0.015 H13 2X6 42 2X6 H14 H14 H 0 1 N N N 5.230 3.668 13.168 -2.956 -1.897 0.132 H14 2X6 43 2X6 H15 H15 H 0 1 N N N 3.310 3.942 11.474 -2.142 1.606 0.160 H15 2X6 44 2X6 H16 H16 H 0 1 N N N 0.978 3.096 11.512 -4.010 -0.559 0.750 H16 2X6 45 2X6 H17 H17 H 0 1 N N N 1.920 4.634 9.830 -5.397 -0.123 -1.259 H17 2X6 46 2X6 H18 H18 H 0 1 N N N 1.701 6.015 10.958 -3.776 -0.699 -1.714 H18 2X6 47 2X6 H19 H19 H 0 1 N N N 0.451 3.890 13.815 -5.699 1.256 0.803 H19 2X6 48 2X6 H20 H20 H 0 1 N N N 0.381 6.268 14.162 -4.677 2.476 2.607 H20 2X6 49 2X6 H21 H21 H 0 1 N N N 1.893 5.804 13.756 -4.250 0.872 2.715 H21 2X6 50 2X6 H23 H23 H 0 1 N N N 2.236 -0.829 15.127 2.789 -1.222 -0.018 H23 2X6 51 2X6 H24 H24 H 0 1 N N N 1.182 -2.545 15.898 4.857 -0.314 -0.912 H24 2X6 52 # 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 2X6 C3 C4 SING N N 1 2X6 C3 C2 SING N N 2 2X6 C4 C5 SING N N 3 2X6 C2 C1 SING N N 4 2X6 C5 N1 SING N N 5 2X6 C5 C SING N N 6 2X6 N1 C6 SING N N 7 2X6 C1 C SING N N 8 2X6 C N SING N N 9 2X6 C6 N6 DOUB Y N 10 2X6 C6 C7 SING Y N 11 2X6 C15 C14 DOUB Y N 12 2X6 C15 C16 SING Y N 13 2X6 N6 C12 SING Y N 14 2X6 C7 C8 DOUB Y N 15 2X6 C14 C13 SING Y N 16 2X6 C16 C17 DOUB Y N 17 2X6 C12 N4 SING N N 18 2X6 C12 C9 DOUB Y N 19 2X6 C8 C9 SING Y N 20 2X6 C8 N3 SING N N 21 2X6 C13 N4 SING N N 22 2X6 C13 C18 DOUB Y N 23 2X6 C17 C18 SING Y N 24 2X6 C17 C20 SING Y N 25 2X6 C9 C10 SING N N 26 2X6 N3 C11 DOUB N N 27 2X6 C18 N5 SING Y N 28 2X6 C20 C19 DOUB Y N 29 2X6 C11 N2 SING N N 30 2X6 C10 N2 SING N N 31 2X6 C10 O DOUB N N 32 2X6 N5 C19 SING Y N 33 2X6 C1 H1 SING N N 34 2X6 C1 H2 SING N N 35 2X6 C2 H3 SING N N 36 2X6 C2 H4 SING N N 37 2X6 C3 H5 SING N N 38 2X6 C3 H6 SING N N 39 2X6 C11 H7 SING N N 40 2X6 C14 H8 SING N N 41 2X6 C15 H9 SING N N 42 2X6 C16 H10 SING N N 43 2X6 C19 H11 SING N N 44 2X6 C20 H12 SING N N 45 2X6 N2 H13 SING N N 46 2X6 C7 H14 SING N N 47 2X6 N1 H15 SING N N 48 2X6 C5 H16 SING N N 49 2X6 C4 H17 SING N N 50 2X6 C4 H18 SING N N 51 2X6 C H19 SING N N 52 2X6 N H20 SING N N 53 2X6 N H21 SING N N 54 2X6 N4 H23 SING N N 55 2X6 N5 H24 SING N N 56 # 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 2X6 SMILES ACDLabs 12.01 "O=C1c2c(N=CN1)cc(nc2Nc4cccc3ccnc34)NC5CCCCC5N" 2X6 InChI InChI 1.03 "InChI=1S/C21H23N7O/c22-13-5-1-2-6-14(13)26-17-10-16-18(21(29)25-11-24-16)20(28-17)27-15-7-3-4-12-8-9-23-19(12)15/h3-4,7-11,13-14,23H,1-2,5-6,22H2,(H,24,25,29)(H2,26,27,28)/t13-,14+/m0/s1" 2X6 InChIKey InChI 1.03 JZLUCFJMWJDRIK-UONOGXRCSA-N 2X6 SMILES_CANONICAL CACTVS 3.385 "N[C@H]1CCCC[C@H]1Nc2cc3N=CNC(=O)c3c(Nc4cccc5cc[nH]c45)n2" 2X6 SMILES CACTVS 3.385 "N[CH]1CCCC[CH]1Nc2cc3N=CNC(=O)c3c(Nc4cccc5cc[nH]c45)n2" 2X6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2cc[nH]c2c(c1)Nc3c4c(cc(n3)N[C@@H]5CCCC[C@@H]5N)N=CNC4=O" 2X6 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2cc[nH]c2c(c1)Nc3c4c(cc(n3)NC5CCCCC5N)N=CNC4=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 2X6 "SYSTEMATIC NAME" ACDLabs 12.01 "7-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylamino)pyrido[4,3-d]pyrimidin-4(3H)-one" 2X6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-[[(1R,2S)-2-azanylcyclohexyl]amino]-5-(1H-indol-7-ylamino)-3H-pyrido[4,3-d]pyrimidin-4-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 2X6 "Create component" 2014-04-02 RCSB 2X6 "Initial release" 2014-04-23 RCSB #