data_6ZG # _chem_comp.id 6ZG _chem_comp.name "~{N}'-[7-(4-methylphenyl)pyrido[3,4-b]pyrazin-5-yl]butane-1,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 N5" _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 307.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6ZG _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 5LMA _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 6ZG C10 C1 C 0 1 Y N N 26.978 -43.174 34.994 -1.141 2.676 -0.004 C10 6ZG 1 6ZG C13 C2 C 0 1 Y N N 26.762 -42.033 32.574 0.638 4.687 -0.005 C13 6ZG 2 6ZG C15 C3 C 0 1 Y N N 25.905 -42.317 34.666 0.256 2.430 -0.002 C15 6ZG 3 6ZG C20 C4 C 0 1 N N N 23.681 -38.498 36.832 4.561 -2.036 0.012 C20 6ZG 4 6ZG C21 C5 C 0 1 N N N 24.464 -37.553 37.708 6.091 -2.054 0.015 C21 6ZG 5 6ZG C01 C6 C 0 1 N N N 26.204 -45.379 42.682 -5.013 -4.244 0.003 C01 6ZG 6 6ZG C02 C7 C 0 1 Y N N 26.168 -44.892 41.254 -4.088 -3.055 0.002 C02 6ZG 7 6ZG C03 C8 C 0 1 Y N N 27.050 -45.387 40.308 -2.718 -3.248 0.004 C03 6ZG 8 6ZG C04 C9 C 0 1 Y N N 27.024 -44.943 38.997 -1.865 -2.163 0.003 C04 6ZG 9 6ZG C05 C10 C 0 1 Y N N 26.096 -43.989 38.586 -2.387 -0.871 0.000 C05 6ZG 10 6ZG C06 C11 C 0 1 Y N N 25.218 -43.488 39.544 -3.768 -0.682 -0.002 C06 6ZG 11 6ZG C07 C12 C 0 1 Y N N 25.258 -43.932 40.850 -4.611 -1.775 -0.006 C07 6ZG 12 6ZG C08 C13 C 0 1 Y N N 26.075 -43.470 37.196 -1.476 0.300 -0.001 C08 6ZG 13 6ZG C09 C14 C 0 1 Y N N 27.062 -43.738 36.284 -2.013 1.572 -0.003 C09 6ZG 14 6ZG N11 N1 N 0 1 Y N N 27.956 -43.439 34.077 -1.594 3.932 -0.001 N11 6ZG 15 6ZG C12 C15 C 0 1 Y N N 27.825 -42.862 32.893 -0.736 4.930 -0.002 C12 6ZG 16 6ZG N14 N2 N 0 1 Y N N 25.797 -41.750 33.434 1.105 3.457 -0.002 N14 6ZG 17 6ZG C16 C16 C 0 1 Y N N 24.929 -42.077 35.691 0.711 1.089 0.001 C16 6ZG 18 6ZG N17 N3 N 0 1 N N N 23.877 -41.287 35.463 2.068 0.819 0.004 N17 6ZG 19 6ZG C18 C17 C 0 1 N N N 22.934 -40.889 36.494 2.539 -0.568 0.007 C18 6ZG 20 6ZG C19 C18 C 0 1 N N N 23.518 -39.873 37.453 4.069 -0.587 0.009 C19 6ZG 21 6ZG N22 N4 N 0 1 N N N 24.517 -36.205 37.137 6.564 -3.445 0.018 N22 6ZG 22 6ZG N23 N5 N 0 1 Y N N 25.042 -42.641 36.908 -0.156 0.098 0.002 N23 6ZG 23 6ZG H1 H1 H 0 1 N N N 26.719 -41.601 31.585 1.327 5.518 -0.006 H1 6ZG 24 6ZG H2 H2 H 0 1 N N N 24.207 -38.606 35.872 4.193 -2.546 -0.878 H2 6ZG 25 6ZG H3 H3 H 0 1 N N N 22.683 -38.070 36.657 4.190 -2.543 0.902 H3 6ZG 26 6ZG H4 H4 H 0 1 N N N 23.984 -37.503 38.697 6.462 -1.546 -0.875 H4 6ZG 27 6ZG H5 H5 H 0 1 N N N 25.490 -37.935 37.817 6.459 -1.544 0.905 H5 6ZG 28 6ZG H6 H6 H 0 1 N N N 26.891 -44.750 43.267 -5.238 -4.529 1.031 H6 6ZG 29 6ZG H7 H7 H 0 1 N N N 25.195 -45.320 43.115 -5.938 -3.985 -0.512 H7 6ZG 30 6ZG H8 H8 H 0 1 N N N 26.552 -46.422 42.705 -4.534 -5.079 -0.508 H8 6ZG 31 6ZG H9 H9 H 0 1 N N N 27.773 -46.135 40.599 -2.315 -4.250 0.007 H9 6ZG 32 6ZG H10 H10 H 0 1 N N N 27.731 -45.341 38.285 -0.796 -2.315 0.004 H10 6ZG 33 6ZG H11 H11 H 0 1 N N N 24.493 -42.739 39.260 -4.177 0.317 -0.003 H11 6ZG 34 6ZG H12 H12 H 0 1 N N N 24.566 -43.522 41.570 -5.681 -1.630 -0.007 H12 6ZG 35 6ZG H13 H13 H 0 1 N N N 27.894 -44.373 36.550 -3.083 1.717 -0.005 H13 6ZG 36 6ZG H14 H14 H 0 1 N N N 28.580 -43.046 32.143 -1.099 5.947 -0.005 H14 6ZG 37 6ZG H15 H15 H 0 1 N N N 24.249 -40.437 35.091 2.707 1.549 0.004 H15 6ZG 38 6ZG H16 H16 H 0 1 N N N 22.048 -40.450 36.012 2.168 -1.076 0.897 H16 6ZG 39 6ZG H17 H17 H 0 1 N N N 22.637 -41.782 37.064 2.171 -1.079 -0.883 H17 6ZG 40 6ZG H18 H18 H 0 1 N N N 22.850 -39.788 38.323 4.437 -0.076 0.899 H18 6ZG 41 6ZG H19 H19 H 0 1 N N N 24.506 -40.229 37.782 4.440 -0.079 -0.881 H19 6ZG 42 6ZG H20 H20 H 0 1 N N N 25.042 -35.607 37.742 6.183 -3.958 -0.764 H20 6ZG 43 6ZG H21 H21 H 0 1 N N N 24.957 -36.240 36.240 7.572 -3.485 0.019 H21 6ZG 44 # 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 6ZG C13 C12 DOUB Y N 1 6ZG C13 N14 SING Y N 2 6ZG C12 N11 SING Y N 3 6ZG N14 C15 DOUB Y N 4 6ZG N11 C10 DOUB Y N 5 6ZG C15 C10 SING Y N 6 6ZG C15 C16 SING Y N 7 6ZG C10 C09 SING Y N 8 6ZG N17 C16 SING N N 9 6ZG N17 C18 SING N N 10 6ZG C16 N23 DOUB Y N 11 6ZG C09 C08 DOUB Y N 12 6ZG C18 C19 SING N N 13 6ZG C20 C19 SING N N 14 6ZG C20 C21 SING N N 15 6ZG N23 C08 SING Y N 16 6ZG N22 C21 SING N N 17 6ZG C08 C05 SING N N 18 6ZG C05 C04 DOUB Y N 19 6ZG C05 C06 SING Y N 20 6ZG C04 C03 SING Y N 21 6ZG C06 C07 DOUB Y N 22 6ZG C03 C02 DOUB Y N 23 6ZG C07 C02 SING Y N 24 6ZG C02 C01 SING N N 25 6ZG C13 H1 SING N N 26 6ZG C20 H2 SING N N 27 6ZG C20 H3 SING N N 28 6ZG C21 H4 SING N N 29 6ZG C21 H5 SING N N 30 6ZG C01 H6 SING N N 31 6ZG C01 H7 SING N N 32 6ZG C01 H8 SING N N 33 6ZG C03 H9 SING N N 34 6ZG C04 H10 SING N N 35 6ZG C06 H11 SING N N 36 6ZG C07 H12 SING N N 37 6ZG C09 H13 SING N N 38 6ZG C12 H14 SING N N 39 6ZG N17 H15 SING N N 40 6ZG C18 H16 SING N N 41 6ZG C18 H17 SING N N 42 6ZG C19 H18 SING N N 43 6ZG C19 H19 SING N N 44 6ZG N22 H20 SING N N 45 6ZG N22 H21 SING N N 46 # 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 6ZG InChI InChI 1.03 "InChI=1S/C18H21N5/c1-13-4-6-14(7-5-13)15-12-16-17(21-11-10-20-16)18(23-15)22-9-3-2-8-19/h4-7,10-12H,2-3,8-9,19H2,1H3,(H,22,23)" 6ZG InChIKey InChI 1.03 FYJFZOONLWHKMF-UHFFFAOYSA-N 6ZG SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)c2cc3nccnc3c(NCCCCN)n2" 6ZG SMILES CACTVS 3.385 "Cc1ccc(cc1)c2cc3nccnc3c(NCCCCN)n2" 6ZG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1ccc(cc1)c2cc3c(c(n2)NCCCCN)nccn3" 6ZG SMILES "OpenEye OEToolkits" 2.0.5 "Cc1ccc(cc1)c2cc3c(c(n2)NCCCCN)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 6ZG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}'-[7-(4-methylphenyl)pyrido[3,4-b]pyrazin-5-yl]butane-1,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6ZG "Create component" 2016-07-30 EBI 6ZG "Initial release" 2016-09-14 RCSB #