data_AZB # _chem_comp.id AZB _chem_comp.name "4-{(E)-[4-(propan-2-yl)phenyl]diazenyl}phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-14 _chem_comp.pdbx_modified_date 2011-10-14 _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 240.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AZB _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 3R1V _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 AZB C1 C1 C 0 1 N N N -10.697 19.483 9.965 5.711 0.675 -1.255 C1 AZB 1 AZB N1 N1 N 0 1 N N N -16.866 18.833 7.914 -0.346 -0.624 0.004 N1 AZB 2 AZB O1 O1 O 0 1 N N N -23.095 18.466 6.566 -6.563 -0.092 0.015 O1 AZB 3 AZB N2 N2 N 0 1 N N N -17.695 17.852 8.159 -1.094 0.428 0.005 N2 AZB 4 AZB C3 C3 C 0 1 N N N -10.471 18.841 7.510 5.714 0.677 1.243 C3 AZB 5 AZB C4 C4 C 0 1 Y N N -19.781 19.235 7.838 -3.265 1.437 0.008 C4 AZB 6 AZB C5 C5 C 0 1 Y N N -21.159 19.365 7.420 -4.636 1.301 0.011 C5 AZB 7 AZB C6 C6 C 0 1 Y N N -21.843 18.320 6.932 -5.212 0.036 0.012 C6 AZB 8 AZB C7 C7 C 0 1 Y N N -21.157 17.147 6.848 -4.408 -1.098 0.012 C7 AZB 9 AZB C8 C8 C 0 1 Y N N -19.735 17.023 7.283 -3.037 -0.973 0.009 C8 AZB 10 AZB C9 C9 C 0 1 Y N N -19.054 18.073 7.773 -2.453 0.299 0.007 C9 AZB 11 AZB C11 C11 C 0 1 Y N N -13.455 17.611 8.871 3.201 -1.493 -0.001 C11 AZB 12 AZB C12 C12 C 0 1 Y N N -14.861 17.625 8.663 1.828 -1.631 0.001 C12 AZB 13 AZB C13 C13 C 0 1 Y N N -15.522 18.822 8.116 1.015 -0.495 0.002 C13 AZB 14 AZB C14 C14 C 0 1 Y N N -14.731 19.992 7.789 1.600 0.775 0.001 C14 AZB 15 AZB C15 C15 C 0 1 Y N N -13.269 19.962 8.021 2.974 0.897 -0.002 C15 AZB 16 AZB C16 C16 C 0 1 Y N N -12.667 18.759 8.558 3.773 -0.233 -0.003 C16 AZB 17 AZB C17 C17 C 0 1 N N N -11.192 18.664 8.802 5.273 -0.090 -0.005 C17 AZB 18 AZB H1 H1 H 0 1 N N N -11.307 19.264 10.854 6.796 0.778 -1.257 H1 AZB 19 AZB H1A H1A H 0 1 N N N -9.646 19.231 10.170 5.396 0.129 -2.144 H1A AZB 20 AZB H1B H1B H 0 1 N N N -10.776 20.552 9.720 5.252 1.664 -1.255 H1B AZB 21 AZB HO1 HO1 H 0 1 N N N -23.430 17.637 6.246 -6.956 -0.129 -0.868 HO1 AZB 22 AZB H3 H3 H 0 1 N N N -10.924 18.193 6.745 5.255 1.666 1.243 H3 AZB 23 AZB H3A H3A H 0 1 N N N -10.543 19.891 7.191 5.402 0.131 2.134 H3A AZB 24 AZB H3B H3B H 0 1 N N N -9.413 18.569 7.640 6.799 0.780 1.242 H3B AZB 25 AZB H4 H4 H 0 1 N N N -19.290 20.114 8.229 -2.819 2.420 0.003 H4 AZB 26 AZB H5 H5 H 0 1 N N N -21.648 20.324 7.503 -5.264 2.180 0.012 H5 AZB 27 AZB H7 H7 H 0 1 N N N -21.659 16.276 6.453 -4.860 -2.079 0.014 H7 AZB 28 AZB H8 H8 H 0 1 N N N -19.241 16.066 7.202 -2.413 -1.854 0.009 H8 AZB 29 AZB H11 H11 H 0 1 N N N -12.980 16.726 9.268 3.830 -2.370 0.003 H11 AZB 30 AZB H12 H12 H 0 1 N N N -15.448 16.752 8.908 1.383 -2.615 0.002 H12 AZB 31 AZB H14 H14 H 0 1 N N N -15.202 20.874 7.381 0.978 1.658 0.001 H14 AZB 32 AZB H15 H15 H 0 1 N N N -12.660 20.825 7.793 3.427 1.878 -0.003 H15 AZB 33 AZB H17 H17 H 0 1 N N N -10.952 17.652 9.161 5.732 -1.079 -0.005 H17 AZB 34 # 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 AZB C1 C17 SING N N 1 AZB N1 N2 DOUB N N 2 AZB N1 C13 SING N N 3 AZB O1 C6 SING N N 4 AZB N2 C9 SING N N 5 AZB C3 C17 SING N N 6 AZB C4 C5 DOUB Y N 7 AZB C4 C9 SING Y N 8 AZB C5 C6 SING Y N 9 AZB C6 C7 DOUB Y N 10 AZB C7 C8 SING Y N 11 AZB C8 C9 DOUB Y N 12 AZB C11 C12 DOUB Y N 13 AZB C11 C16 SING Y N 14 AZB C12 C13 SING Y N 15 AZB C13 C14 DOUB Y N 16 AZB C14 C15 SING Y N 17 AZB C15 C16 DOUB Y N 18 AZB C16 C17 SING N N 19 AZB C1 H1 SING N N 20 AZB C1 H1A SING N N 21 AZB C1 H1B SING N N 22 AZB O1 HO1 SING N N 23 AZB C3 H3 SING N N 24 AZB C3 H3A SING N N 25 AZB C3 H3B SING N N 26 AZB C4 H4 SING N N 27 AZB C5 H5 SING N N 28 AZB C7 H7 SING N N 29 AZB C8 H8 SING N N 30 AZB C11 H11 SING N N 31 AZB C12 H12 SING N N 32 AZB C14 H14 SING N N 33 AZB C15 H15 SING N N 34 AZB C17 H17 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 AZB SMILES ACDLabs 12.01 "N(=N/c1ccc(O)cc1)\c2ccc(cc2)C(C)C" AZB SMILES_CANONICAL CACTVS 3.370 "CC(C)c1ccc(cc1)N=Nc2ccc(O)cc2" AZB SMILES CACTVS 3.370 "CC(C)c1ccc(cc1)N=Nc2ccc(O)cc2" AZB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)c1ccc(cc1)/N=N/c2ccc(cc2)O" AZB SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)c1ccc(cc1)N=Nc2ccc(cc2)O" AZB InChI InChI 1.03 "InChI=1S/C15H16N2O/c1-11(2)12-3-5-13(6-4-12)16-17-14-7-9-15(18)10-8-14/h3-11,18H,1-2H3/b17-16+" AZB InChIKey InChI 1.03 NQJVTPMZGHHWGR-WUKNDPDISA-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 AZB "SYSTEMATIC NAME" ACDLabs 12.01 "4-{(E)-[4-(propan-2-yl)phenyl]diazenyl}phenol" AZB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-[(E)-(4-propan-2-ylphenyl)diazenyl]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 AZB "Create component" 2011-03-14 RCSB AZB "Modify aromatic_flag" 2011-06-04 RCSB AZB "Modify descriptor" 2011-06-04 RCSB #