data_UI2 # _chem_comp.id UI2 _chem_comp.name "8-(PYRIMIDIN-2-YLAMINO)NAPHTHALENE-2-CARBOXIMIDAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-03-26 _chem_comp.pdbx_modified_date 2011-06-04 _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 263.297 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UI2 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1SQO _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 UI2 C1 C1 C 0 1 Y N N 22.848 15.604 33.486 -0.555 -3.060 0.251 C1 UI2 1 UI2 C2 C2 C 0 1 Y N N 21.563 15.615 32.925 0.787 -3.083 0.017 C2 UI2 2 UI2 C3 C3 C 0 1 Y N N 20.683 16.743 33.131 1.514 -1.882 -0.017 C3 UI2 3 UI2 C4 C4 C 0 1 Y N N 21.183 17.831 33.920 0.840 -0.653 0.194 C4 UI2 4 UI2 C5 C5 C 0 1 Y N N 22.484 17.860 34.472 -0.552 -0.660 0.434 C5 UI2 5 UI2 C6 C6 C 0 1 Y N N 23.314 16.720 34.258 -1.229 -1.861 0.459 C6 UI2 6 UI2 C10 C10 C 0 1 Y N N 19.395 16.702 32.592 2.901 -1.882 -0.257 C10 UI2 7 UI2 C11 C11 C 0 1 Y N N 18.519 17.766 32.944 3.585 -0.710 -0.285 C11 UI2 8 UI2 C12 C12 C 0 1 Y N N 18.939 18.849 33.778 2.926 0.514 -0.077 C12 UI2 9 UI2 C13 C13 C 0 1 Y N N 20.251 18.926 34.232 1.564 0.546 0.167 C13 UI2 10 UI2 N17 N17 N 0 1 N N N 23.023 18.979 35.199 -1.235 0.536 0.644 N17 UI2 11 UI2 C18 C18 C 0 1 Y N N 23.573 18.935 36.477 -2.548 0.668 0.220 C18 UI2 12 UI2 N19 N19 N 0 1 Y N N 23.542 17.827 37.284 -3.221 1.766 0.531 N19 UI2 13 UI2 C20 C20 C 0 1 Y N N 24.018 17.762 38.555 -4.475 1.923 0.142 C20 UI2 14 UI2 C21 C21 C 0 1 Y N N 24.623 18.926 39.179 -5.084 0.922 -0.600 C21 UI2 15 UI2 C22 C22 C 0 1 Y N N 24.565 20.060 38.270 -4.350 -0.213 -0.908 C22 UI2 16 UI2 N23 N23 N 0 1 Y N N 24.123 20.087 37.040 -3.098 -0.305 -0.492 N23 UI2 17 UI2 C28 C28 C 0 1 N N N 18.109 19.891 34.190 3.696 1.777 -0.112 C28 UI2 18 UI2 N29 N29 N 0 1 N N N 16.803 19.779 34.160 3.090 2.915 0.080 N29 UI2 19 UI2 N30 N30 N 0 1 N N N 18.543 21.090 34.651 5.053 1.751 -0.349 N30 UI2 20 UI2 H1 H1 H 0 1 N N N 23.489 14.721 33.320 -1.106 -3.989 0.274 H1 UI2 21 UI2 H2 H2 H 0 1 N N N 21.247 14.743 32.326 1.291 -4.024 -0.143 H2 UI2 22 UI2 H6 H6 H 0 1 N N N 24.326 16.701 34.694 -2.293 -1.871 0.643 H6 UI2 23 UI2 H10 H10 H 0 1 N N N 19.087 15.877 31.927 3.421 -2.815 -0.419 H10 UI2 24 UI2 H11 H11 H 0 1 N N N 17.485 17.750 32.559 4.649 -0.718 -0.470 H11 UI2 25 UI2 H13 H13 H 0 1 N N N 20.539 19.817 34.814 1.062 1.488 0.331 H13 UI2 26 UI2 H17 H17 H 0 1 N N N 22.288 19.686 35.225 -0.792 1.277 1.086 H17 UI2 27 UI2 H20 H20 H 0 1 N N N 23.916 16.790 39.066 -5.019 2.820 0.399 H20 UI2 28 UI2 H21 H21 H 0 1 N N N 25.060 18.945 40.191 -6.107 1.024 -0.930 H21 UI2 29 UI2 H22 H22 H 0 1 N N N 24.913 21.065 38.561 -4.795 -1.012 -1.484 H22 UI2 30 UI2 H29 H29 H 0 1 N N N 16.219 20.615 34.183 2.134 2.933 0.247 H29 UI2 31 UI2 H301 1H30 H 0 0 N N N 17.935 21.852 34.952 5.558 2.579 -0.372 H301 UI2 32 UI2 H302 2H30 H 0 0 N N N 19.164 21.472 33.938 5.505 0.904 -0.488 H302 UI2 33 # 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 UI2 C1 C2 DOUB Y N 1 UI2 C1 C6 SING Y N 2 UI2 C1 H1 SING N N 3 UI2 C2 C3 SING Y N 4 UI2 C2 H2 SING N N 5 UI2 C3 C4 DOUB Y N 6 UI2 C3 C10 SING Y N 7 UI2 C4 C5 SING Y N 8 UI2 C4 C13 SING Y N 9 UI2 C5 C6 DOUB Y N 10 UI2 C5 N17 SING N N 11 UI2 C6 H6 SING N N 12 UI2 C10 C11 DOUB Y N 13 UI2 C10 H10 SING N N 14 UI2 C11 C12 SING Y N 15 UI2 C11 H11 SING N N 16 UI2 C12 C13 DOUB Y N 17 UI2 C12 C28 SING N N 18 UI2 C13 H13 SING N N 19 UI2 N17 C18 SING N N 20 UI2 N17 H17 SING N N 21 UI2 C18 N19 SING Y N 22 UI2 C18 N23 DOUB Y N 23 UI2 N19 C20 DOUB Y N 24 UI2 C20 C21 SING Y N 25 UI2 C20 H20 SING N N 26 UI2 C21 C22 DOUB Y N 27 UI2 C21 H21 SING N N 28 UI2 C22 N23 SING Y N 29 UI2 C22 H22 SING N N 30 UI2 C28 N29 DOUB N N 31 UI2 C28 N30 SING N N 32 UI2 N29 H29 SING N N 33 UI2 N30 H301 SING N N 34 UI2 N30 H302 SING N N 35 # 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 UI2 SMILES ACDLabs 10.04 "n1cccnc1Nc2cccc3c2cc(C(=[N@H])N)cc3" UI2 SMILES_CANONICAL CACTVS 3.341 "NC(=N)c1ccc2cccc(Nc3ncccn3)c2c1" UI2 SMILES CACTVS 3.341 "NC(=N)c1ccc2cccc(Nc3ncccn3)c2c1" UI2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2ccc(cc2c(c1)Nc3ncccn3)C(=N)N" UI2 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2ccc(cc2c(c1)Nc3ncccn3)C(=N)N" UI2 InChI InChI 1.03 "InChI=1S/C15H13N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,(H3,16,17)(H,18,19,20)" UI2 InChIKey InChI 1.03 GRQLDCHTDNYVQI-UHFFFAOYSA-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 UI2 "SYSTEMATIC NAME" ACDLabs 10.04 "8-(pyrimidin-2-ylamino)naphthalene-2-carboximidamide" UI2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "8-(pyrimidin-2-ylamino)naphthalene-2-carboximidamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UI2 "Create component" 2004-03-26 RCSB UI2 "Modify descriptor" 2011-06-04 RCSB #