data_07U # _chem_comp.id 07U _chem_comp.name "2-methyl-N~1~-[3-(pyridin-4-yl)-2,6-naphthyridin-1-yl]propane-1,2-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-06 _chem_comp.pdbx_modified_date 2011-11-25 _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 293.366 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 07U _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 3TXO _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 07U N1 N1 N 0 1 N N N 21.074 13.725 16.095 2.031 -0.226 -0.006 N1 07U 1 07U C6 C6 C 0 1 N N N 22.453 12.845 14.257 3.581 -2.117 -0.004 C6 07U 2 07U C10 C10 C 0 1 N N N 23.856 12.222 13.978 3.666 -3.645 0.002 C10 07U 3 07U C20 C20 C 0 1 Y N N 19.514 10.823 17.492 -1.525 0.229 -0.004 C20 07U 4 07U C21 C21 C 0 1 Y N N 18.258 11.321 17.923 -1.702 1.600 0.003 C21 07U 5 07U C24 C24 C 0 1 Y N N 16.696 13.165 18.130 -0.640 3.825 0.009 C24 07U 6 07U C3 C3 C 0 1 N N N 22.426 13.279 15.768 2.112 -1.688 -0.001 C3 07U 7 07U N7 N7 N 0 1 N N N 22.240 13.979 13.355 4.249 -1.586 1.192 N7 07U 8 07U C14 C14 C 0 1 N N N 21.342 11.818 13.963 4.269 -1.572 -1.257 C14 07U 9 07U C18 C18 C 0 1 Y N N 20.104 12.973 16.672 0.796 0.399 -0.004 C18 07U 10 07U N19 N19 N 0 1 Y N N 20.382 11.658 16.889 -0.308 -0.321 -0.004 N19 07U 11 07U C23 C23 C 0 1 Y N N 17.937 12.652 17.687 -0.564 2.425 0.003 C23 07U 12 07U N26 N26 N 0 1 Y N N 16.410 14.482 17.965 0.464 4.536 0.008 N26 07U 13 07U C27 C27 C 0 1 Y N N 17.288 15.330 17.377 1.670 3.988 0.002 C27 07U 14 07U C29 C29 C 0 1 Y N N 18.523 14.864 16.904 1.848 2.634 -0.004 C29 07U 15 07U C31 C31 C 0 1 Y N N 18.862 13.511 17.059 0.715 1.809 -0.004 C31 07U 16 07U C32 C32 C 0 1 Y N N 19.889 9.376 17.613 -2.717 -0.654 -0.003 C32 07U 17 07U C33 C33 C 0 1 Y N N 18.889 8.411 17.945 -2.580 -2.045 -0.009 C33 07U 18 07U C35 C35 C 0 1 Y N N 19.265 7.067 18.054 -3.715 -2.829 -0.008 C35 07U 19 07U N37 N37 N 0 1 Y N N 20.551 6.688 17.844 -4.916 -2.282 -0.002 N37 07U 20 07U C38 C38 C 0 1 Y N N 21.521 7.563 17.500 -5.089 -0.975 0.005 C38 07U 21 07U C40 C40 C 0 1 Y N N 21.217 8.938 17.367 -4.007 -0.117 0.009 C40 07U 22 07U H1 H1 H 0 1 N N N 21.212 14.482 16.733 2.843 0.306 -0.006 H1 07U 23 07U H2 H2 H 0 1 N N N 24.020 11.370 14.654 3.171 -4.039 -0.886 H2 07U 24 07U H3 H3 H 0 1 N N N 23.903 11.877 12.935 4.712 -3.951 -0.000 H3 07U 25 07U H4 H4 H 0 1 N N N 24.634 12.980 14.149 3.176 -4.033 0.894 H4 07U 26 07U H5 H5 H 0 1 N N N 17.558 10.672 18.429 -2.693 2.028 0.007 H5 07U 27 07U H6 H6 H 0 1 N N N 15.977 12.510 18.599 -1.602 4.316 0.013 H6 07U 28 07U H7 H7 H 0 1 N N N 22.703 12.427 16.406 1.622 -2.076 0.892 H7 07U 29 07U H8 H8 H 0 1 N N N 23.140 14.099 15.934 1.617 -2.082 -0.888 H8 07U 30 07U H9 H9 H 0 1 N N N 22.944 14.670 13.516 3.812 -1.931 2.034 H9 07U 31 07U H10 H10 H 0 1 N N N 22.292 13.665 12.407 5.234 -1.801 1.182 H10 07U 32 07U H12 H12 H 0 1 N N N 21.465 10.946 14.622 4.209 -0.484 -1.260 H12 07U 33 07U H13 H13 H 0 1 N N N 20.360 12.279 14.144 5.316 -1.878 -1.258 H13 07U 34 07U H14 H14 H 0 1 N N N 21.408 11.497 12.913 3.774 -1.967 -2.144 H14 07U 35 07U H15 H15 H 0 1 N N N 17.034 16.374 17.272 2.538 4.630 0.001 H15 07U 36 07U H16 H16 H 0 1 N N N 19.211 15.544 16.422 2.840 2.208 -0.005 H16 07U 37 07U H17 H17 H 0 1 N N N 17.865 8.712 18.108 -1.600 -2.499 -0.015 H17 07U 38 07U H18 H18 H 0 1 N N N 18.524 6.324 18.308 -3.620 -3.905 -0.014 H18 07U 39 07U H19 H19 H 0 1 N N N 22.528 7.213 17.327 -6.090 -0.570 0.010 H19 07U 40 07U H20 H20 H 0 1 N N N 21.983 9.644 17.083 -4.156 0.952 0.015 H20 07U 41 # 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 07U N7 C6 SING N N 1 07U C14 C6 SING N N 2 07U C10 C6 SING N N 3 07U C6 C3 SING N N 4 07U C3 N1 SING N N 5 07U N1 C18 SING N N 6 07U C18 N19 DOUB Y N 7 07U C18 C31 SING Y N 8 07U N19 C20 SING Y N 9 07U C29 C31 DOUB Y N 10 07U C29 C27 SING Y N 11 07U C31 C23 SING Y N 12 07U C40 C38 DOUB Y N 13 07U C40 C32 SING Y N 14 07U C27 N26 DOUB Y N 15 07U C20 C32 SING N N 16 07U C20 C21 DOUB Y N 17 07U C38 N37 SING Y N 18 07U C32 C33 DOUB Y N 19 07U C23 C21 SING Y N 20 07U C23 C24 DOUB Y N 21 07U N37 C35 DOUB Y N 22 07U C33 C35 SING Y N 23 07U N26 C24 SING Y N 24 07U N1 H1 SING N N 25 07U C10 H2 SING N N 26 07U C10 H3 SING N N 27 07U C10 H4 SING N N 28 07U C21 H5 SING N N 29 07U C24 H6 SING N N 30 07U C3 H7 SING N N 31 07U C3 H8 SING N N 32 07U N7 H9 SING N N 33 07U N7 H10 SING N N 34 07U C14 H12 SING N N 35 07U C14 H13 SING N N 36 07U C14 H14 SING N N 37 07U C27 H15 SING N N 38 07U C29 H16 SING N N 39 07U C33 H17 SING N N 40 07U C35 H18 SING N N 41 07U C38 H19 SING N N 42 07U C40 H20 SING N N 43 # 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 07U SMILES ACDLabs 12.01 "n2cc1cc(nc(c1cc2)NCC(N)(C)C)c3ccncc3" 07U InChI InChI 1.03 "InChI=1S/C17H19N5/c1-17(2,18)11-21-16-14-5-8-20-10-13(14)9-15(22-16)12-3-6-19-7-4-12/h3-10H,11,18H2,1-2H3,(H,21,22)" 07U InChIKey InChI 1.03 WNDOFCPEDZYDPL-UHFFFAOYSA-N 07U SMILES_CANONICAL CACTVS 3.370 "CC(C)(N)CNc1nc(cc2cnccc12)c3ccncc3" 07U SMILES CACTVS 3.370 "CC(C)(N)CNc1nc(cc2cnccc12)c3ccncc3" 07U SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)(CNc1c2ccncc2cc(n1)c3ccncc3)N" 07U SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)(CNc1c2ccncc2cc(n1)c3ccncc3)N" # 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 07U "SYSTEMATIC NAME" ACDLabs 12.01 "2-methyl-N~1~-[3-(pyridin-4-yl)-2,6-naphthyridin-1-yl]propane-1,2-diamine" 07U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-methyl-N1-(3-pyridin-4-yl-2,6-naphthyridin-1-yl)propane-1,2-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 07U "Create component" 2011-10-06 RCSB #