data_2NI # _chem_comp.id 2NI _chem_comp.name "N-{2-[(4'-CYANO-1,1'-BIPHENYL-4-YL)OXY]ETHYL}-N'-HYDROXY-N-METHYLUREA" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-05-18 _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 311.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2NI _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 1ZP5 _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 2NI C1 C1 C 0 1 Y N N -2.974 22.854 8.295 -1.131 -1.205 -0.216 C1 2NI 1 2NI C2 C2 C 0 1 Y N N -3.391 23.299 9.587 0.241 -1.229 -0.352 C2 2NI 2 2NI C3 C3 C 0 1 Y N N -2.653 22.926 10.768 0.950 -0.040 -0.462 C3 2NI 3 2NI C4 C4 C 0 1 Y N N -1.487 22.097 10.606 0.280 1.176 -0.445 C4 2NI 4 2NI C5 C5 C 0 1 Y N N -1.071 21.649 9.309 -1.092 1.207 -0.314 C5 2NI 5 2NI C6 C6 C 0 1 Y N N -1.814 22.022 8.129 -1.807 0.015 -0.199 C6 2NI 6 2NI C7 C7 C 0 1 Y N N -1.391 21.541 6.754 -3.282 0.045 -0.057 C7 2NI 7 2NI C8 C8 C 0 1 Y N N -0.369 20.528 6.606 -4.065 -0.900 -0.721 C8 2NI 8 2NI C9 C9 C 0 1 Y N N 0.018 20.060 5.309 -5.435 -0.873 -0.591 C9 2NI 9 2NI C10 C10 C 0 1 Y N N -0.610 20.598 4.137 -6.042 0.101 0.207 C10 2NI 10 2NI C11 C11 C 0 1 Y N N -1.618 21.604 4.260 -5.256 1.046 0.873 C11 2NI 11 2NI C12 C12 C 0 1 Y N N -2.007 22.072 5.552 -3.886 1.014 0.745 C12 2NI 12 2NI C13 C13 C 0 1 N N N -0.216 20.106 2.814 -7.467 0.130 0.343 C13 2NI 13 2NI N1 N1 N 0 1 N N N 0.074 19.696 1.779 -8.598 0.153 0.451 N1 2NI 14 2NI O1 O1 O 0 1 N N N -3.086 23.368 12.086 2.302 -0.068 -0.591 O1 2NI 15 2NI C14 C14 C 0 1 N N N -3.756 24.657 12.115 2.691 -1.442 -0.574 C14 2NI 16 2NI C15 C15 C 0 1 N N N -2.875 25.814 12.592 4.211 -1.544 -0.717 C15 2NI 17 2NI N2 N2 N 0 1 N N N -3.462 27.178 12.143 4.853 -0.946 0.456 N2 2NI 18 2NI C16 C16 C 0 1 N N N -3.989 27.821 13.390 5.153 -1.772 1.628 C16 2NI 19 2NI C17 C17 C 0 1 N N N -2.334 27.909 11.526 5.167 0.365 0.457 C17 2NI 20 2NI O2 O2 O 0 1 N N N -2.471 29.140 11.399 5.608 0.884 1.464 O2 2NI 21 2NI N3 N3 N 0 1 N N N -1.137 27.253 11.078 4.992 1.101 -0.659 N3 2NI 22 2NI O3 O3 O 0 1 N N N -1.147 26.193 10.058 5.406 2.455 -0.686 O3 2NI 23 2NI H1 H1 H 0 1 N N N -3.558 23.158 7.410 -1.682 -2.129 -0.126 H1 2NI 24 2NI H2 H2 H 0 1 N N N -4.288 23.935 9.673 0.765 -2.173 -0.366 H2 2NI 25 2NI H4 H4 H 0 1 N N N -0.901 21.800 11.492 0.835 2.098 -0.535 H4 2NI 26 2NI H5 H5 H 0 1 N N N -0.174 21.014 9.218 -1.612 2.153 -0.301 H5 2NI 27 2NI H8 H8 H 0 1 N N N 0.124 20.105 7.498 -3.596 -1.652 -1.338 H8 2NI 28 2NI H9 H9 H 0 1 N N N 0.798 19.287 5.213 -6.041 -1.604 -1.106 H9 2NI 29 2NI H11 H11 H 0 1 N N N -2.096 22.020 3.357 -5.723 1.799 1.490 H11 2NI 30 2NI H12 H12 H 0 1 N N N -2.788 22.848 5.622 -3.279 1.745 1.259 H12 2NI 31 2NI H141 1H14 H 0 0 N N N -4.687 24.599 12.726 2.213 -1.966 -1.402 H141 2NI 32 2NI H142 2H14 H 0 0 N N N -4.197 24.889 11.118 2.384 -1.896 0.368 H142 2NI 33 2NI H151 1H15 H 0 0 N N N -1.818 25.691 12.260 4.528 -1.014 -1.615 H151 2NI 34 2NI H152 2H15 H 0 0 N N N -2.710 25.779 13.694 4.500 -2.593 -0.793 H152 2NI 35 2NI H161 1H16 H 0 0 N N N -3.232 27.906 14.204 5.671 -1.169 2.375 H161 2NI 36 2NI H162 2H16 H 0 0 N N N -4.411 28.801 13.067 4.224 -2.154 2.051 H162 2NI 37 2NI H163 3H16 H 0 0 N N N -4.714 27.185 13.950 5.788 -2.606 1.332 H163 2NI 38 2NI HN3 HN3 H 0 1 N N N -0.255 27.548 11.496 4.582 0.703 -1.443 HN3 2NI 39 2NI HO3 HO3 H 0 1 N N N -0.355 25.759 9.762 5.192 2.794 -1.566 HO3 2NI 40 # 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 2NI C1 C2 DOUB Y N 1 2NI C1 C6 SING Y N 2 2NI C1 H1 SING N N 3 2NI C2 C3 SING Y N 4 2NI C2 H2 SING N N 5 2NI C3 C4 DOUB Y N 6 2NI C3 O1 SING N N 7 2NI C4 C5 SING Y N 8 2NI C4 H4 SING N N 9 2NI C5 C6 DOUB Y N 10 2NI C5 H5 SING N N 11 2NI C6 C7 SING Y N 12 2NI C7 C8 DOUB Y N 13 2NI C7 C12 SING Y N 14 2NI C8 C9 SING Y N 15 2NI C8 H8 SING N N 16 2NI C9 C10 DOUB Y N 17 2NI C9 H9 SING N N 18 2NI C10 C11 SING Y N 19 2NI C10 C13 SING N N 20 2NI C11 C12 DOUB Y N 21 2NI C11 H11 SING N N 22 2NI C12 H12 SING N N 23 2NI C13 N1 TRIP N N 24 2NI O1 C14 SING N N 25 2NI C14 C15 SING N N 26 2NI C14 H141 SING N N 27 2NI C14 H142 SING N N 28 2NI C15 N2 SING N N 29 2NI C15 H151 SING N N 30 2NI C15 H152 SING N N 31 2NI N2 C16 SING N N 32 2NI N2 C17 SING N N 33 2NI C16 H161 SING N N 34 2NI C16 H162 SING N N 35 2NI C16 H163 SING N N 36 2NI C17 O2 DOUB N N 37 2NI C17 N3 SING N N 38 2NI N3 O3 SING N N 39 2NI N3 HN3 SING N N 40 2NI O3 HO3 SING N N 41 # 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 2NI SMILES ACDLabs 10.04 "N#Cc2ccc(c1ccc(OCCN(C(=O)NO)C)cc1)cc2" 2NI SMILES_CANONICAL CACTVS 3.341 "CN(CCOc1ccc(cc1)c2ccc(cc2)C#N)C(=O)NO" 2NI SMILES CACTVS 3.341 "CN(CCOc1ccc(cc1)c2ccc(cc2)C#N)C(=O)NO" 2NI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(CCOc1ccc(cc1)c2ccc(cc2)C#N)C(=O)NO" 2NI SMILES "OpenEye OEToolkits" 1.5.0 "CN(CCOc1ccc(cc1)c2ccc(cc2)C#N)C(=O)NO" 2NI InChI InChI 1.03 "InChI=1S/C17H17N3O3/c1-20(17(21)19-22)10-11-23-16-8-6-15(7-9-16)14-4-2-13(12-18)3-5-14/h2-9,22H,10-11H2,1H3,(H,19,21)" 2NI InChIKey InChI 1.03 GVMUNGGWXRKCEU-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 2NI "SYSTEMATIC NAME" ACDLabs 10.04 "1-{2-[(4'-cyanobiphenyl-4-yl)oxy]ethyl}-3-hydroxy-1-methylurea" 2NI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]-3-hydroxy-1-methyl-urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2NI "Create component" 2005-05-18 RCSB 2NI "Modify aromatic_flag" 2011-06-04 RCSB 2NI "Modify descriptor" 2011-06-04 RCSB #