data_6ZF # _chem_comp.id 6ZF _chem_comp.name "7-[6-(dimethylamino)pyridin-3-yl]-~{N}-[[(3~{S})-piperidin-3-yl]methyl]pyrido[3,4-b]pyrazin-5-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H25 N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-30 _chem_comp.pdbx_modified_date 2016-09-09 _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 363.459 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6ZF _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 5LMB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6ZF N1 N1 N 0 1 N N N 5.984 1.727 -30.670 5.895 1.983 -0.090 N1 6ZF 1 6ZF N3 N2 N 0 1 Y N N -2.680 1.768 -29.257 0.099 -4.463 -0.058 N3 6ZF 2 6ZF C4 C1 C 0 1 Y N N 3.639 2.270 -30.829 3.495 1.948 0.042 C4 6ZF 3 6ZF C5 C2 C 0 1 Y N N 2.320 1.977 -30.528 2.318 1.229 0.074 C5 6ZF 4 6ZF C6 C3 C 0 1 Y N N 2.040 0.810 -29.819 2.389 -0.168 0.007 C6 6ZF 5 6ZF C7 C4 C 0 1 Y N N 3.109 0.016 -29.415 3.636 -0.779 -0.089 C7 6ZF 6 6ZF C8 C5 C 0 1 Y N N 0.671 0.444 -29.397 1.153 -0.985 0.040 C8 6ZF 7 6ZF C10 C6 C 0 1 Y N N -1.633 0.943 -29.100 0.075 -3.129 0.003 C10 6ZF 8 6ZF C13 C7 C 0 1 Y N N -1.818 -0.298 -28.448 -1.168 -2.451 0.102 C13 6ZF 9 6ZF C15 C8 C 0 1 N N N 0.464 -3.047 -27.333 -2.366 1.114 0.331 C15 6ZF 10 6ZF C17 C9 C 0 1 N N N 1.547 -4.408 -25.519 -3.803 3.138 0.629 C17 6ZF 11 6ZF C20 C10 C 0 1 N N N 0.836 -2.108 -25.020 -4.561 1.276 -0.853 C20 6ZF 12 6ZF C2 C11 C 0 1 N N N 6.357 2.825 -31.556 7.164 1.286 -0.309 C2 6ZF 13 6ZF C1 C12 C 0 1 N N N 7.036 0.997 -29.969 5.879 3.437 0.087 C1 6ZF 14 6ZF C3 C13 C 0 1 Y N N 4.670 1.422 -30.411 4.706 1.267 -0.056 C3 6ZF 15 6ZF N2 N3 N 0 1 Y N N 4.384 0.298 -29.696 4.738 -0.056 -0.118 N2 6ZF 16 6ZF N7 N4 N 0 1 Y N N 0.531 -0.720 -28.744 -0.030 -0.374 0.133 N7 6ZF 17 6ZF C14 C14 C 0 1 Y N N -0.644 -1.115 -28.287 -1.168 -1.036 0.167 C14 6ZF 18 6ZF N4 N5 N 0 1 Y N N -3.027 -0.671 -28.002 -2.300 -3.154 0.134 N4 6ZF 19 6ZF C12 C15 C 0 1 Y N N -4.050 0.164 -28.172 -2.253 -4.466 0.072 C12 6ZF 20 6ZF C11 C16 C 0 1 Y N N -3.878 1.383 -28.803 -1.032 -5.134 -0.026 C11 6ZF 21 6ZF C9 C17 C 0 1 Y N N -0.376 1.307 -29.551 1.252 -2.362 -0.028 C9 6ZF 22 6ZF N5 N6 N 0 1 N N N -0.732 -2.294 -27.653 -2.365 -0.349 0.264 N5 6ZF 23 6ZF C16 C18 C 0 1 N N S 0.501 -3.342 -25.838 -3.806 1.619 0.434 C16 6ZF 24 6ZF N6 N7 N 0 1 N N N 0.871 -2.375 -23.593 -5.938 1.779 -0.763 N6 6ZF 25 6ZF C19 C19 C 0 1 N N N 1.664 -3.503 -23.158 -5.961 3.241 -0.623 C19 6ZF 26 6ZF C18 C20 C 0 1 N N N 1.533 -4.741 -24.029 -5.248 3.642 0.671 C18 6ZF 27 6ZF H1 H1 H 0 1 N N N 3.874 3.161 -31.392 3.478 3.027 0.087 H1 6ZF 28 6ZF H2 H2 H 0 1 N N N 1.524 2.639 -30.836 1.365 1.732 0.150 H2 6ZF 29 6ZF H3 H3 H 0 1 N N N 2.896 -0.876 -28.844 3.702 -1.855 -0.141 H3 6ZF 30 6ZF H4 H4 H 0 1 N N N 0.460 -3.994 -27.893 -1.804 1.438 1.207 H4 6ZF 31 6ZF H5 H5 H 0 1 N N N 1.351 -2.460 -27.612 -1.902 1.519 -0.569 H5 6ZF 32 6ZF H6 H6 H 0 1 N N N 1.324 -5.318 -26.096 -3.304 3.384 1.566 H6 6ZF 33 6ZF H7 H7 H 0 1 N N N 2.543 -4.033 -25.797 -3.276 3.611 -0.199 H7 6ZF 34 6ZF H8 H8 H 0 1 N N N 1.823 -1.735 -25.333 -4.060 1.740 -1.702 H8 6ZF 35 6ZF H9 H9 H 0 1 N N N 0.075 -1.339 -25.216 -4.578 0.194 -0.987 H9 6ZF 36 6ZF H10 H10 H 0 1 N N N 7.453 2.889 -31.619 7.374 1.239 -1.378 H10 6ZF 37 6ZF H11 H11 H 0 1 N N N 5.942 2.644 -32.558 7.966 1.824 0.196 H11 6ZF 38 6ZF H12 H12 H 0 1 N N N 5.957 3.769 -31.158 7.097 0.275 0.093 H12 6ZF 39 6ZF H13 H13 H 0 1 N N N 6.585 0.209 -29.349 5.453 3.681 1.060 H13 6ZF 40 6ZF H14 H14 H 0 1 N N N 7.717 0.541 -30.703 6.897 3.822 0.030 H14 6ZF 41 6ZF H15 H15 H 0 1 N N N 7.599 1.691 -29.328 5.275 3.892 -0.698 H15 6ZF 42 6ZF H16 H16 H 0 1 N N N -5.029 -0.115 -27.812 -3.171 -5.035 0.097 H16 6ZF 43 6ZF H17 H17 H 0 1 N N N -4.728 2.037 -28.932 -1.015 -6.213 -0.076 H17 6ZF 44 6ZF H18 H18 H 0 1 N N N -0.224 2.267 -30.022 2.218 -2.841 -0.104 H18 6ZF 45 6ZF H19 H19 H 0 1 N N N -1.201 -2.120 -26.787 -3.203 -0.837 0.289 H19 6ZF 46 6ZF H20 H20 H 0 1 N N N -0.486 -3.715 -25.528 -4.299 1.144 1.283 H20 6ZF 47 6ZF H21 H21 H 0 1 N N N 1.233 -1.559 -23.142 -6.484 1.483 -1.558 H21 6ZF 48 6ZF H23 H23 H 0 1 N N N 1.353 -3.768 -22.137 -5.453 3.695 -1.473 H23 6ZF 49 6ZF H24 H24 H 0 1 N N N 2.721 -3.198 -23.152 -6.995 3.586 -0.590 H24 6ZF 50 6ZF H25 H25 H 0 1 N N N 0.585 -5.244 -23.788 -5.764 3.199 1.523 H25 6ZF 51 6ZF H26 H26 H 0 1 N N N 2.372 -5.417 -23.810 -5.252 4.728 0.766 H26 6ZF 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 6ZF C2 N1 SING N N 1 6ZF C4 C5 DOUB Y N 2 6ZF C4 C3 SING Y N 3 6ZF N1 C3 SING N N 4 6ZF N1 C1 SING N N 5 6ZF C5 C6 SING Y N 6 6ZF C3 N2 DOUB Y N 7 6ZF C6 C7 DOUB Y N 8 6ZF C6 C8 SING N N 9 6ZF N2 C7 SING Y N 10 6ZF C9 C8 DOUB Y N 11 6ZF C9 C10 SING Y N 12 6ZF C8 N7 SING Y N 13 6ZF N3 C10 DOUB Y N 14 6ZF N3 C11 SING Y N 15 6ZF C10 C13 SING Y N 16 6ZF C11 C12 DOUB Y N 17 6ZF N7 C14 DOUB Y N 18 6ZF C13 C14 SING Y N 19 6ZF C13 N4 DOUB Y N 20 6ZF C14 N5 SING N N 21 6ZF C12 N4 SING Y N 22 6ZF N5 C15 SING N N 23 6ZF C15 C16 SING N N 24 6ZF C16 C17 SING N N 25 6ZF C16 C20 SING N N 26 6ZF C17 C18 SING N N 27 6ZF C20 N6 SING N N 28 6ZF C18 C19 SING N N 29 6ZF N6 C19 SING N N 30 6ZF C4 H1 SING N N 31 6ZF C5 H2 SING N N 32 6ZF C7 H3 SING N N 33 6ZF C15 H4 SING N N 34 6ZF C15 H5 SING N N 35 6ZF C17 H6 SING N N 36 6ZF C17 H7 SING N N 37 6ZF C20 H8 SING N N 38 6ZF C20 H9 SING N N 39 6ZF C2 H10 SING N N 40 6ZF C2 H11 SING N N 41 6ZF C2 H12 SING N N 42 6ZF C1 H13 SING N N 43 6ZF C1 H14 SING N N 44 6ZF C1 H15 SING N N 45 6ZF C12 H16 SING N N 46 6ZF C11 H17 SING N N 47 6ZF C9 H18 SING N N 48 6ZF N5 H19 SING N N 49 6ZF C16 H20 SING N N 50 6ZF N6 H21 SING N N 51 6ZF C19 H23 SING N N 52 6ZF C19 H24 SING N N 53 6ZF C18 H25 SING N N 54 6ZF C18 H26 SING N N 55 # 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 6ZF InChI InChI 1.03 "InChI=1S/C20H25N7/c1-27(2)18-6-5-15(13-24-18)16-10-17-19(23-9-8-22-17)20(26-16)25-12-14-4-3-7-21-11-14/h5-6,8-10,13-14,21H,3-4,7,11-12H2,1-2H3,(H,25,26)/t14-/m0/s1" 6ZF InChIKey InChI 1.03 CLKZDZYGBHNPSM-AWEZNQCLSA-N 6ZF SMILES_CANONICAL CACTVS 3.385 "CN(C)c1ccc(cn1)c2cc3nccnc3c(NC[C@H]4CCCNC4)n2" 6ZF SMILES CACTVS 3.385 "CN(C)c1ccc(cn1)c2cc3nccnc3c(NC[CH]4CCCNC4)n2" 6ZF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CN(C)c1ccc(cn1)c2cc3c(c(n2)NC[C@H]4CCCNC4)nccn3" 6ZF SMILES "OpenEye OEToolkits" 2.0.5 "CN(C)c1ccc(cn1)c2cc3c(c(n2)NCC4CCCNC4)nccn3" # 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 6ZF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "7-[6-(dimethylamino)pyridin-3-yl]-~{N}-[[(3~{S})-piperidin-3-yl]methyl]pyrido[3,4-b]pyrazin-5-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 6ZF "Create component" 2016-07-30 EBI 6ZF "Initial release" 2016-09-14 RCSB #