data_1Q7 # _chem_comp.id 1Q7 _chem_comp.name "6,6'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H25 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-25 _chem_comp.pdbx_modified_date 2013-09-13 _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 331.413 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1Q7 _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 4K5E _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 1Q7 N22 N22 N 0 1 N N N 4.269 2.916 28.159 6.156 -1.543 -1.778 N22 1Q7 1 1Q7 C22 C22 C 0 1 Y N N 4.174 1.736 27.490 5.064 -1.258 -0.966 C22 1Q7 2 1Q7 C23 C23 C 0 1 Y N N 3.001 0.963 27.496 4.750 -2.107 0.090 C23 1Q7 3 1Q7 C24 C24 C 0 1 Y N N 2.961 -0.251 26.787 3.661 -1.811 0.890 C24 1Q7 4 1Q7 C27 C27 C 0 1 N N N 1.712 -1.084 26.787 3.288 -2.705 2.044 C27 1Q7 5 1Q7 C25 C25 C 0 1 Y N N 4.086 -0.691 26.079 2.920 -0.672 0.605 C25 1Q7 6 1Q7 N21 N21 N 0 1 Y N N 5.251 1.294 26.802 4.336 -0.177 -1.202 N21 1Q7 7 1Q7 C26 C26 C 0 1 Y N N 5.228 0.111 26.119 3.288 0.126 -0.459 C26 1Q7 8 1Q7 C15 C15 C 0 1 N N N 6.475 -0.280 25.376 2.487 1.364 -0.773 C15 1Q7 9 1Q7 O14 O14 O 0 1 N N N 6.647 0.785 24.440 1.415 1.487 0.163 O14 1Q7 10 1Q7 C11 C11 C 0 1 N N R 7.923 1.402 24.526 0.649 2.684 0.015 C11 1Q7 11 1Q7 C12 C12 C 0 1 N N N 7.707 2.907 24.533 0.049 3.076 1.367 C12 1Q7 12 1Q7 N13 N13 N 0 1 N N N 7.285 3.293 25.858 1.129 3.428 2.299 N13 1Q7 13 1Q7 C10 C10 C 0 1 N N N 8.761 1.005 23.307 -0.477 2.448 -0.993 C10 1Q7 14 1Q7 O09 O09 O 0 1 N N N 10.024 0.414 23.672 -1.388 1.479 -0.472 O09 1Q7 15 1Q7 C08 C08 C 0 1 N N N 10.941 1.310 24.278 -2.483 1.184 -1.341 C08 1Q7 16 1Q7 C06 C06 C 0 1 Y N N 12.291 1.202 23.582 -3.375 0.155 -0.694 C06 1Q7 17 1Q7 N01 N01 N 0 1 Y N N 13.229 0.314 23.970 -4.453 -0.264 -1.329 N01 1Q7 18 1Q7 C02 C02 C 0 1 Y N N 14.442 0.248 23.369 -5.265 -1.166 -0.799 C02 1Q7 19 1Q7 N02 N02 N 0 1 N N N 15.339 -0.663 23.831 -6.390 -1.578 -1.503 N02 1Q7 20 1Q7 C03 C03 C 0 1 Y N N 14.726 1.072 22.277 -5.002 -1.704 0.457 C03 1Q7 21 1Q7 C05 C05 C 0 1 Y N N 12.546 2.048 22.508 -3.050 -0.340 0.553 C05 1Q7 22 1Q7 C04 C04 C 0 1 Y N N 13.765 1.992 21.852 -3.878 -1.284 1.146 C04 1Q7 23 1Q7 C07 C07 C 0 1 N N N 13.977 2.943 20.687 -3.558 -1.842 2.509 C07 1Q7 24 1Q7 H1 H1 H 0 1 N N N 5.183 3.300 28.030 6.695 -2.331 -1.607 H1 1Q7 25 1Q7 H2 H2 H 0 1 N N N 3.586 3.555 27.806 6.377 -0.956 -2.518 H2 1Q7 26 1Q7 H3 H3 H 0 1 N N N 2.133 1.300 28.043 5.348 -2.985 0.283 H3 1Q7 27 1Q7 H4 H4 H 0 1 N N N 1.742 -1.790 27.630 3.804 -2.371 2.944 H4 1Q7 28 1Q7 H5 H5 H 0 1 N N N 0.834 -0.429 26.888 2.211 -2.660 2.205 H5 1Q7 29 1Q7 H6 H6 H 0 1 N N N 1.645 -1.644 25.842 3.579 -3.731 1.818 H6 1Q7 30 1Q7 H7 H7 H 0 1 N N N 4.071 -1.617 25.523 2.061 -0.415 1.208 H7 1Q7 31 1Q7 H8 H8 H 0 1 N N N 6.340 -1.241 24.859 3.132 2.240 -0.704 H8 1Q7 32 1Q7 H9 H9 H 0 1 N N N 7.335 -0.348 26.058 2.082 1.288 -1.782 H9 1Q7 33 1Q7 H10 H10 H 0 1 N N N 8.447 1.100 25.445 1.294 3.487 -0.342 H10 1Q7 34 1Q7 H11 H11 H 0 1 N N N 8.646 3.420 24.277 -0.612 3.934 1.237 H11 1Q7 35 1Q7 H12 H12 H 0 1 N N N 6.931 3.176 23.801 -0.520 2.238 1.769 H12 1Q7 36 1Q7 H13 H13 H 0 1 N N N 7.137 4.282 25.886 0.756 3.778 3.169 H13 1Q7 37 1Q7 H14 H14 H 0 1 N N N 6.433 2.821 26.087 1.739 2.640 2.458 H14 1Q7 38 1Q7 H16 H16 H 0 1 N N N 8.954 1.904 22.704 -1.006 3.384 -1.173 H16 1Q7 39 1Q7 H17 H17 H 0 1 N N N 8.191 0.278 22.709 -0.055 2.083 -1.930 H17 1Q7 40 1Q7 H18 H18 H 0 1 N N N 11.055 1.054 25.342 -3.054 2.093 -1.528 H18 1Q7 41 1Q7 H19 H19 H 0 1 N N N 10.563 2.339 24.187 -2.103 0.793 -2.284 H19 1Q7 42 1Q7 H20 H20 H 0 1 N N N 14.935 -1.173 24.590 -6.578 -1.206 -2.378 H20 1Q7 43 1Q7 H21 H21 H 0 1 N N N 15.580 -1.296 23.095 -6.988 -2.239 -1.118 H21 1Q7 44 1Q7 H22 H22 H 0 1 N N N 15.676 0.998 21.768 -5.665 -2.439 0.887 H22 1Q7 45 1Q7 H23 H23 H 0 1 N N N 11.792 2.750 22.185 -2.166 0.008 1.065 H23 1Q7 46 1Q7 H24 H24 H 0 1 N N N 13.642 2.463 19.756 -2.931 -2.728 2.401 H24 1Q7 47 1Q7 H25 H25 H 0 1 N N N 13.397 3.863 20.854 -3.027 -1.091 3.094 H25 1Q7 48 1Q7 H26 H26 H 0 1 N N N 15.045 3.192 20.607 -4.483 -2.112 3.018 H26 1Q7 49 # 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 1Q7 C07 C04 SING N N 1 1Q7 C04 C03 DOUB Y N 2 1Q7 C04 C05 SING Y N 3 1Q7 C03 C02 SING Y N 4 1Q7 C05 C06 DOUB Y N 5 1Q7 C10 O09 SING N N 6 1Q7 C10 C11 SING N N 7 1Q7 C02 N02 SING N N 8 1Q7 C02 N01 DOUB Y N 9 1Q7 C06 N01 SING Y N 10 1Q7 C06 C08 SING N N 11 1Q7 O09 C08 SING N N 12 1Q7 O14 C11 SING N N 13 1Q7 O14 C15 SING N N 14 1Q7 C11 C12 SING N N 15 1Q7 C12 N13 SING N N 16 1Q7 C15 C26 SING N N 17 1Q7 C25 C26 DOUB Y N 18 1Q7 C25 C24 SING Y N 19 1Q7 C26 N21 SING Y N 20 1Q7 C27 C24 SING N N 21 1Q7 C24 C23 DOUB Y N 22 1Q7 N21 C22 DOUB Y N 23 1Q7 C22 C23 SING Y N 24 1Q7 C22 N22 SING N N 25 1Q7 N22 H1 SING N N 26 1Q7 N22 H2 SING N N 27 1Q7 C23 H3 SING N N 28 1Q7 C27 H4 SING N N 29 1Q7 C27 H5 SING N N 30 1Q7 C27 H6 SING N N 31 1Q7 C25 H7 SING N N 32 1Q7 C15 H8 SING N N 33 1Q7 C15 H9 SING N N 34 1Q7 C11 H10 SING N N 35 1Q7 C12 H11 SING N N 36 1Q7 C12 H12 SING N N 37 1Q7 N13 H13 SING N N 38 1Q7 N13 H14 SING N N 39 1Q7 C10 H16 SING N N 40 1Q7 C10 H17 SING N N 41 1Q7 C08 H18 SING N N 42 1Q7 C08 H19 SING N N 43 1Q7 N02 H20 SING N N 44 1Q7 N02 H21 SING N N 45 1Q7 C03 H22 SING N N 46 1Q7 C05 H23 SING N N 47 1Q7 C07 H24 SING N N 48 1Q7 C07 H25 SING N N 49 1Q7 C07 H26 SING N N 50 # 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 1Q7 SMILES ACDLabs 12.01 "n1c(N)cc(cc1COCC(OCc2nc(N)cc(c2)C)CN)C" 1Q7 InChI InChI 1.03 "InChI=1S/C17H25N5O2/c1-11-3-13(21-16(19)5-11)8-23-10-15(7-18)24-9-14-4-12(2)6-17(20)22-14/h3-6,15H,7-10,18H2,1-2H3,(H2,19,21)(H2,20,22)/t15-/m1/s1" 1Q7 InChIKey InChI 1.03 FVCUZJIKIIWHJD-OAHLLOKOSA-N 1Q7 SMILES_CANONICAL CACTVS 3.370 "Cc1cc(N)nc(COC[C@@H](CN)OCc2cc(C)cc(N)n2)c1" 1Q7 SMILES CACTVS 3.370 "Cc1cc(N)nc(COC[CH](CN)OCc2cc(C)cc(N)n2)c1" 1Q7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)COC[C@@H](CN)OCc2cc(cc(n2)N)C" 1Q7 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)COCC(CN)OCc2cc(cc(n2)N)C" # 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 1Q7 "SYSTEMATIC NAME" ACDLabs 12.01 "6,6'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)" 1Q7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[[(2R)-3-azanyl-2-[(6-azanyl-4-methyl-pyridin-2-yl)methoxy]propoxy]methyl]-4-methyl-pyridin-2-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 1Q7 "Create component" 2013-04-25 RCSB 1Q7 "Initial release" 2013-09-18 RCSB #