data_2J7 # _chem_comp.id 2J7 _chem_comp.name "2,2'-[pyrimidine-4,6-diylbis(iminomethanediyl)]diphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-25 _chem_comp.pdbx_modified_date 2013-12-13 _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 322.361 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2J7 _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 4NBN _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 2J7 C7 C7 C 0 1 N N N 22.554 29.025 5.922 -2.438 0.382 -0.154 C7 2J7 1 2J7 N8 N8 N 0 1 N N N 23.985 28.943 5.535 -2.407 -1.082 -0.158 N8 2J7 2 2J7 C9 C9 C 0 1 Y N N 25.077 29.016 6.424 -1.194 -1.750 -0.087 C9 2J7 3 2J7 C2 C2 C 0 1 Y N N 20.849 32.986 5.661 -6.497 1.701 -0.401 C2 2J7 4 2J7 C10 C10 C 0 1 Y N N 26.368 28.777 5.952 -0.000 -1.039 -0.006 C10 2J7 5 2J7 C4 C4 C 0 1 Y N N 22.047 31.290 6.903 -4.661 0.870 0.897 C4 2J7 6 2J7 C6 C6 C 0 1 Y N N 21.300 30.838 4.666 -4.386 1.273 -1.450 C6 2J7 7 2J7 C1 C1 C 0 1 Y N N 20.756 32.116 4.581 -5.701 1.690 -1.532 C1 2J7 8 2J7 C3 C3 C 0 1 Y N N 21.503 32.574 6.821 -5.980 1.295 0.813 C3 2J7 9 2J7 C5 C5 C 0 1 Y N N 21.962 30.423 5.823 -3.867 0.854 -0.240 C5 2J7 10 2J7 C11 C11 C 0 1 Y N N 27.470 28.821 6.837 1.190 -1.756 0.064 C11 2J7 11 2J7 N12 N12 N 0 1 Y N N 27.240 29.077 8.127 1.145 -3.087 0.051 N12 2J7 12 2J7 C13 C13 C 0 1 Y N N 25.988 29.305 8.534 -0.005 -3.724 -0.027 C13 2J7 13 2J7 N14 N14 N 0 1 Y N N 24.936 29.279 7.730 -1.154 -3.081 -0.089 N14 2J7 14 2J7 N15 N15 N 0 1 N N N 28.779 28.601 6.358 2.406 -1.094 0.146 N15 2J7 15 2J7 C16 C16 C 0 1 N N N 30.018 28.759 7.163 2.443 0.371 0.159 C16 2J7 16 2J7 C17 C17 C 0 1 Y N N 30.629 27.460 7.652 3.873 0.836 0.252 C17 2J7 17 2J7 C18 C18 C 0 1 Y N N 31.539 26.738 6.894 4.393 1.233 1.469 C18 2J7 18 2J7 C19 C19 C 0 1 Y N N 32.065 25.551 7.373 5.705 1.660 1.556 C19 2J7 19 2J7 C20 C20 C 0 1 Y N N 31.682 25.060 8.623 6.500 1.691 0.425 C20 2J7 20 2J7 C21 C21 C 0 1 Y N N 30.772 25.780 9.389 5.986 1.295 -0.794 C21 2J7 21 2J7 C22 C22 C 0 1 Y N N 30.251 26.980 8.899 4.671 0.860 -0.882 C22 2J7 22 2J7 O23 O23 O 0 1 N N N 29.349 27.700 9.621 4.164 0.465 -2.079 O23 2J7 23 2J7 O24 O24 O 0 1 N N N 22.696 30.893 8.032 -4.150 0.470 2.091 O24 2J7 24 2J7 H1 H1 H 0 1 N N N 21.979 28.359 5.262 -1.987 0.753 0.766 H1 2J7 25 2J7 H2 H2 H 0 1 N N N 22.458 28.682 6.963 -1.879 0.760 -1.011 H2 2J7 26 2J7 H3 H3 H 0 1 N N N 24.083 28.065 5.067 -3.235 -1.585 -0.210 H3 2J7 27 2J7 H4 H4 H 0 1 N N N 20.418 33.974 5.602 -7.523 2.031 -0.467 H4 2J7 28 2J7 H5 H5 H 0 1 N N N 26.526 28.557 4.906 0.002 0.041 0.002 H5 2J7 29 2J7 H6 H6 H 0 1 N N N 21.209 30.161 3.829 -3.767 1.260 -2.335 H6 2J7 30 2J7 H7 H7 H 0 1 N N N 20.261 32.432 3.675 -6.108 2.008 -2.480 H7 2J7 31 2J7 H8 H8 H 0 1 N N N 21.589 33.250 7.659 -6.601 1.308 1.697 H8 2J7 32 2J7 H9 H9 H 0 1 N N N 25.824 29.523 9.579 -0.007 -4.803 -0.035 H9 2J7 33 2J7 H10 H10 H 0 1 N N N 28.789 27.655 6.035 3.231 -1.600 0.194 H10 2J7 34 2J7 H11 H11 H 0 1 N N N 30.765 29.276 6.543 1.996 0.754 -0.758 H11 2J7 35 2J7 H12 H12 H 0 1 N N N 29.779 29.377 8.041 1.884 0.741 1.018 H12 2J7 36 2J7 H13 H13 H 0 1 N N N 31.839 27.105 5.923 3.773 1.210 2.354 H13 2J7 37 2J7 H14 H14 H 0 1 N N N 32.777 25.000 6.776 6.109 1.970 2.508 H14 2J7 38 2J7 H15 H15 H 0 1 N N N 32.089 24.130 8.991 7.525 2.026 0.495 H15 2J7 39 2J7 H16 H16 H 0 1 N N N 30.469 25.413 10.359 6.607 1.320 -1.676 H16 2J7 40 2J7 H17 H17 H 0 1 N N N 29.181 27.261 10.447 3.758 1.179 -2.590 H17 2J7 41 2J7 H18 H18 H 0 1 N N N 22.669 31.591 8.676 -4.258 -0.474 2.269 H18 2J7 42 # 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 2J7 C1 C6 DOUB Y N 1 2J7 C1 C2 SING Y N 2 2J7 C6 C5 SING Y N 3 2J7 N8 C7 SING N N 4 2J7 N8 C9 SING N N 5 2J7 C2 C3 DOUB Y N 6 2J7 C5 C7 SING N N 7 2J7 C5 C4 DOUB Y N 8 2J7 C10 C9 DOUB Y N 9 2J7 C10 C11 SING Y N 10 2J7 N15 C11 SING N N 11 2J7 N15 C16 SING N N 12 2J7 C9 N14 SING Y N 13 2J7 C3 C4 SING Y N 14 2J7 C11 N12 DOUB Y N 15 2J7 C18 C19 DOUB Y N 16 2J7 C18 C17 SING Y N 17 2J7 C4 O24 SING N N 18 2J7 C16 C17 SING N N 19 2J7 C19 C20 SING Y N 20 2J7 C17 C22 DOUB Y N 21 2J7 N14 C13 DOUB Y N 22 2J7 N12 C13 SING Y N 23 2J7 C20 C21 DOUB Y N 24 2J7 C22 C21 SING Y N 25 2J7 C22 O23 SING N N 26 2J7 C7 H1 SING N N 27 2J7 C7 H2 SING N N 28 2J7 N8 H3 SING N N 29 2J7 C2 H4 SING N N 30 2J7 C10 H5 SING N N 31 2J7 C6 H6 SING N N 32 2J7 C1 H7 SING N N 33 2J7 C3 H8 SING N N 34 2J7 C13 H9 SING N N 35 2J7 N15 H10 SING N N 36 2J7 C16 H11 SING N N 37 2J7 C16 H12 SING N N 38 2J7 C18 H13 SING N N 39 2J7 C19 H14 SING N N 40 2J7 C20 H15 SING N N 41 2J7 C21 H16 SING N N 42 2J7 O23 H17 SING N N 43 2J7 O24 H18 SING N N 44 # 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 2J7 SMILES ACDLabs 12.01 "n2c(NCc1ccccc1O)cc(nc2)NCc3ccccc3O" 2J7 InChI InChI 1.03 "InChI=1S/C18H18N4O2/c23-15-7-3-1-5-13(15)10-19-17-9-18(22-12-21-17)20-11-14-6-2-4-8-16(14)24/h1-9,12,23-24H,10-11H2,(H2,19,20,21,22)" 2J7 InChIKey InChI 1.03 XTLGIBKGPXLOFA-UHFFFAOYSA-N 2J7 SMILES_CANONICAL CACTVS 3.385 "Oc1ccccc1CNc2cc(NCc3ccccc3O)ncn2" 2J7 SMILES CACTVS 3.385 "Oc1ccccc1CNc2cc(NCc3ccccc3O)ncn2" 2J7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)CNc2cc(ncn2)NCc3ccccc3O)O" 2J7 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)CNc2cc(ncn2)NCc3ccccc3O)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 2J7 "SYSTEMATIC NAME" ACDLabs 12.01 "2,2'-[pyrimidine-4,6-diylbis(iminomethanediyl)]diphenol" 2J7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[[[6-[(2-hydroxyphenyl)methylamino]pyrimidin-4-yl]amino]methyl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2J7 "Create component" 2013-10-25 RCSB 2J7 "Initial release" 2013-12-18 RCSB #