data_1U9 # _chem_comp.id 1U9 _chem_comp.name "6-{(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl}naphthalene-2-carboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-01 _chem_comp.pdbx_modified_date 2012-08-17 _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 316.396 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1U9 _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 4FUJ _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 1U9 O O O 0 1 N N N 0.368 -9.822 4.419 8.249 -2.260 0.598 O 1U9 1 1U9 C16 C16 C 0 1 N N N 1.013 -9.503 5.639 7.156 -1.359 0.788 C16 1U9 2 1U9 C15 C15 C 0 1 N N N 1.495 -10.861 6.259 6.701 -0.816 -0.568 C15 1U9 3 1U9 C14 C14 C 0 1 Y N N 0.484 -11.351 7.251 5.548 0.134 -0.368 C14 1U9 4 1U9 C13 C13 C 0 1 Y N N 0.349 -10.705 8.498 5.791 1.482 -0.169 C13 1U9 5 1U9 C12 C12 C 0 1 Y N N -0.576 -11.182 9.422 4.739 2.362 0.016 C12 1U9 6 1U9 C11 C11 C 0 1 Y N N -1.391 -12.283 9.112 3.439 1.900 0.002 C11 1U9 7 1U9 C17 C17 C 0 1 Y N N -0.330 -12.478 6.929 4.254 -0.341 -0.389 C17 1U9 8 1U9 C10 C10 C 0 1 Y N N -1.289 -12.947 7.855 3.186 0.541 -0.198 C10 1U9 9 1U9 C9 C9 C 0 1 N N N -2.220 -13.992 7.392 1.800 0.041 -0.219 C9 1U9 10 1U9 C8 C8 C 0 1 N N N -3.418 -14.281 7.963 0.777 0.891 -0.036 C8 1U9 11 1U9 C7 C7 C 0 1 Y N N -4.362 -15.363 7.564 -0.609 0.391 -0.057 C7 1U9 12 1U9 C6 C6 C 0 1 Y N N -5.588 -15.452 8.211 -1.662 1.274 0.133 C6 1U9 13 1U9 C18 C18 C 0 1 Y N N -3.992 -16.389 6.585 -0.854 -0.978 -0.276 C18 1U9 14 1U9 C19 C19 C 0 1 Y N N -4.854 -17.427 6.309 -2.122 -1.461 -0.300 C19 1U9 15 1U9 C20 C20 C 0 1 Y N N -6.153 -17.489 6.966 -3.212 -0.590 -0.106 C20 1U9 16 1U9 C5 C5 C 0 1 Y N N -6.513 -16.477 7.910 -2.978 0.793 0.112 C5 1U9 17 1U9 C4 C4 C 0 1 Y N N -7.805 -16.537 8.573 -4.069 1.661 0.307 C4 1U9 18 1U9 C3 C3 C 0 1 Y N N -8.656 -17.580 8.325 -5.336 1.175 0.288 C3 1U9 19 1U9 C21 C21 C 0 1 Y N N -7.066 -18.549 6.698 -4.529 -1.071 -0.128 C21 1U9 20 1U9 C2 C2 C 0 1 Y N N -8.282 -18.610 7.352 -5.580 -0.192 0.074 C2 1U9 21 1U9 C1 C1 C 0 1 N N N -9.294 -19.690 7.018 -6.971 -0.695 0.052 C1 1U9 22 1U9 N2 N2 N 0 1 N N N -10.482 -19.352 7.186 -8.021 0.175 0.252 N2 1U9 23 1U9 N1 N1 N 0 1 N N N -8.873 -20.959 6.620 -7.204 -1.960 -0.156 N1 1U9 24 1U9 H16 H16 H 0 1 N N N 0.058 -9.025 4.006 8.589 -2.643 1.418 H16 1U9 25 1U9 H14 H14 H 0 1 N N N 1.874 -8.844 5.452 6.329 -1.886 1.264 H14 1U9 26 1U9 H15 H15 H 0 1 N N N 0.310 -9.003 6.321 7.473 -0.532 1.423 H15 1U9 27 1U9 H13 H13 H 0 1 N N N 1.613 -11.607 5.459 7.528 -0.288 -1.044 H13 1U9 28 1U9 H12 H12 H 0 1 N N N 2.460 -10.710 6.765 6.384 -1.643 -1.203 H12 1U9 29 1U9 H11 H11 H 0 1 N N N 0.959 -9.846 8.734 6.807 1.849 -0.157 H11 1U9 30 1U9 H10 H10 H 0 1 N N N -0.668 -10.702 10.385 4.936 3.412 0.171 H10 1U9 31 1U9 H9 H9 H 0 1 N N N -2.108 -12.633 9.840 2.619 2.588 0.147 H9 1U9 32 1U9 H17 H17 H 0 1 N N N -0.213 -12.973 5.976 4.066 -1.393 -0.548 H17 1U9 33 1U9 H8 H8 H 0 1 N N N -1.926 -14.574 6.531 1.607 -1.009 -0.382 H8 1U9 34 1U9 H7 H7 H 0 1 N N N -3.718 -13.661 8.795 0.970 1.941 0.127 H7 1U9 35 1U9 H6 H6 H 0 1 N N N -5.841 -14.719 8.963 -1.469 2.324 0.297 H6 1U9 36 1U9 H18 H18 H 0 1 N N N -3.040 -16.331 6.078 -0.024 -1.651 -0.426 H18 1U9 37 1U9 H19 H19 H 0 1 N N N -4.567 -18.195 5.606 -2.295 -2.513 -0.470 H19 1U9 38 1U9 H5 H5 H 0 1 N N N -8.094 -15.757 9.262 -3.897 2.715 0.473 H5 1U9 39 1U9 H4 H4 H 0 1 N N N -9.600 -17.644 8.845 -6.168 1.848 0.439 H4 1U9 40 1U9 H20 H20 H 0 1 N N N -6.806 -19.311 5.978 -4.722 -2.120 -0.296 H20 1U9 41 1U9 H3 H3 H 0 1 N N N -10.699 -18.433 7.516 -7.848 1.117 0.407 H3 1U9 42 1U9 H2 H2 H 0 1 N N N -11.218 -20.000 6.991 -8.934 -0.154 0.237 H2 1U9 43 1U9 H1 H1 H 0 1 N N N -7.876 -21.032 6.594 -6.464 -2.572 -0.297 H1 1U9 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 1U9 O C16 SING N N 1 1U9 C16 C15 SING N N 2 1U9 C15 C14 SING N N 3 1U9 C19 C18 DOUB Y N 4 1U9 C19 C20 SING Y N 5 1U9 C18 C7 SING Y N 6 1U9 N1 C1 DOUB N N 7 1U9 C21 C20 DOUB Y N 8 1U9 C21 C2 SING Y N 9 1U9 C17 C14 DOUB Y N 10 1U9 C17 C10 SING Y N 11 1U9 C20 C5 SING Y N 12 1U9 C1 N2 SING N N 13 1U9 C1 C2 SING N N 14 1U9 C14 C13 SING Y N 15 1U9 C2 C3 DOUB Y N 16 1U9 C9 C10 SING N N 17 1U9 C9 C8 DOUB N E 18 1U9 C7 C8 SING N N 19 1U9 C7 C6 DOUB Y N 20 1U9 C10 C11 DOUB Y N 21 1U9 C5 C6 SING Y N 22 1U9 C5 C4 DOUB Y N 23 1U9 C3 C4 SING Y N 24 1U9 C13 C12 DOUB Y N 25 1U9 C11 C12 SING Y N 26 1U9 O H16 SING N N 27 1U9 C16 H14 SING N N 28 1U9 C16 H15 SING N N 29 1U9 C15 H13 SING N N 30 1U9 C15 H12 SING N N 31 1U9 C13 H11 SING N N 32 1U9 C12 H10 SING N N 33 1U9 C11 H9 SING N N 34 1U9 C17 H17 SING N N 35 1U9 C9 H8 SING N N 36 1U9 C8 H7 SING N N 37 1U9 C6 H6 SING N N 38 1U9 C18 H18 SING N N 39 1U9 C19 H19 SING N N 40 1U9 C4 H5 SING N N 41 1U9 C3 H4 SING N N 42 1U9 C21 H20 SING N N 43 1U9 N2 H3 SING N N 44 1U9 N2 H2 SING N N 45 1U9 N1 H1 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 1U9 SMILES ACDLabs 12.01 "OCCc1cccc(c1)\C=C\c3cc2ccc(C(=[N@H])N)cc2cc3" 1U9 InChI InChI 1.03 "InChI=1S/C21H20N2O/c22-21(23)20-9-8-18-13-17(6-7-19(18)14-20)5-4-15-2-1-3-16(12-15)10-11-24/h1-9,12-14,24H,10-11H2,(H3,22,23)/b5-4+" 1U9 InChIKey InChI 1.03 RRGBOWXXLBROIW-SNAWJCMRSA-N 1U9 SMILES_CANONICAL CACTVS 3.370 "NC(=N)c1ccc2cc(/C=C/c3cccc(CCO)c3)ccc2c1" 1U9 SMILES CACTVS 3.370 "NC(=N)c1ccc2cc(C=Cc3cccc(CCO)c3)ccc2c1" 1U9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(/c1ccc2cc(ccc2c1)/C=C/c3cccc(c3)CCO)\N" 1U9 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C=Cc2ccc3cc(ccc3c2)C(=N)N)CCO" # 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 1U9 "SYSTEMATIC NAME" ACDLabs 12.01 "6-{(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl}naphthalene-2-carboximidamide" 1U9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl]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 1U9 "Create component" 2012-07-01 RCSB #