data_MOB # _chem_comp.id MOB _chem_comp.name ;2-((3',5'-DIMETHOXY-4'-HYDROXYPHENYL)AZO)BENZOIC ACID ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 302.282 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MOB _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 1SRH _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 MOB C1 C1 C 0 1 Y N N 32.809 11.890 -5.414 0.766 0.000 -2.453 C1 MOB 1 MOB C2 C2 C 0 1 Y N N 33.992 11.597 -4.748 -0.107 -0.005 -3.559 C2 MOB 2 MOB C3 C3 C 0 1 Y N N 34.040 10.507 -3.866 0.418 -0.002 -4.851 C3 MOB 3 MOB C4 C4 C 0 1 Y N N 32.888 9.736 -3.671 1.785 -0.005 -5.039 C4 MOB 4 MOB C5 C5 C 0 1 Y N N 31.703 10.016 -4.356 2.644 -0.004 -3.952 C5 MOB 5 MOB C6 C6 C 0 1 Y N N 31.659 11.109 -5.232 2.146 -0.001 -2.666 C6 MOB 6 MOB "C1'" "C1'" C 0 1 Y N N 31.379 13.699 -8.234 0.573 0.005 1.094 "C1'" MOB 7 MOB "C2'" "C2'" C 0 1 Y N N 31.894 14.984 -8.147 1.443 0.005 2.190 "C2'" MOB 8 MOB "C3'" "C3'" C 0 1 Y N N 31.335 16.024 -8.910 0.935 0.008 3.475 "C3'" MOB 9 MOB "C4'" "C4'" C 0 1 Y N N 30.268 15.780 -9.754 -0.442 0.005 3.680 "C4'" MOB 10 MOB "C5'" "C5'" C 0 1 Y N N 29.743 14.483 -9.842 -1.311 0.010 2.592 "C5'" MOB 11 MOB "C6'" "C6'" C 0 1 Y N N 30.302 13.446 -9.082 -0.810 0.008 1.304 "C6'" MOB 12 MOB C C C 0 1 N N N 35.237 12.469 -4.946 -1.568 -0.003 -3.352 C MOB 13 MOB CHX 3CH3 C 0 1 N N N 33.222 17.113 -9.684 3.109 0.004 4.013 CHX MOB 14 MOB CHZ 5CH3 C 0 1 N N N 27.667 13.422 -10.005 -3.270 0.012 1.507 CHZ MOB 15 MOB N1 N1 N 0 1 N N N 32.723 13.013 -6.396 0.267 0.002 -1.182 N1 MOB 16 MOB "N1'" "N1'" N 0 1 N N N 31.998 12.642 -7.415 1.071 0.002 -0.174 "N1'" MOB 17 MOB O O O 0 1 N N N 36.237 12.276 -4.239 -2.021 -0.005 -2.224 O MOB 18 MOB OXT OXT O 0 1 N N N 35.223 13.517 -5.919 -2.399 0.000 -4.412 OXT MOB 19 MOB "O3'" "O3'" O 0 1 N N N 31.947 17.320 -8.786 1.780 0.008 4.540 "O3'" MOB 20 MOB "O4'" "O4'" O 0 1 N N N 29.715 16.849 -10.526 -0.939 0.007 4.945 "O4'" MOB 21 MOB "O5'" "O5'" O 0 1 N N N 28.642 14.210 -10.708 -2.656 0.013 2.797 "O5'" MOB 22 MOB H3 H3 H 0 1 N N N 34.972 10.259 -3.332 -0.244 -0.003 -5.703 H3 MOB 23 MOB H4 H4 H 0 1 N N N 32.914 8.890 -2.963 2.188 -0.007 -6.041 H4 MOB 24 MOB H5 H5 H 0 1 N N N 30.812 9.381 -4.207 3.712 -0.006 -4.113 H5 MOB 25 MOB H6 H6 H 0 1 N N N 30.728 11.352 -5.772 2.822 -0.001 -1.824 H6 MOB 26 MOB "H2'" "H2'" H 0 1 N N N 32.745 15.178 -7.473 2.512 0.003 2.031 "H2'" MOB 27 MOB "H6'" "H6'" H 0 1 N N N 29.891 12.424 -9.151 -1.485 0.008 0.461 "H6'" MOB 28 MOB H31 1H3 H 0 1 N N N 33.696 18.117 -9.587 3.825 0.004 4.834 H31 MOB 29 MOB H32 2H3 H 0 1 N N N 33.867 16.244 -9.416 3.255 -0.886 3.403 H32 MOB 30 MOB H33 3H3 H 0 1 N N N 33.029 16.765 -10.725 3.258 0.893 3.400 H33 MOB 31 MOB H51 1H5 H 0 1 N N N 26.806 13.208 -10.681 -4.354 0.013 1.621 H51 MOB 32 MOB H52 2H5 H 0 1 N N N 28.106 12.492 -9.574 -2.961 0.900 0.957 H52 MOB 33 MOB H53 3H5 H 0 1 N N N 27.345 13.901 -9.051 -2.964 -0.879 0.959 H53 MOB 34 MOB HXT HXT H 0 1 N N N 35.994 14.057 -6.041 -3.356 0.002 -4.276 HXT MOB 35 MOB "HO4'" "'HO4" H 0 0 N N N 28.981 16.681 -11.106 -1.047 -0.917 5.205 "HO4'" MOB 36 # 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 MOB C1 C2 SING Y N 1 MOB C1 C6 DOUB Y N 2 MOB C1 N1 SING N N 3 MOB C2 C3 DOUB Y N 4 MOB C2 C SING N N 5 MOB C3 C4 SING Y N 6 MOB C3 H3 SING N N 7 MOB C4 C5 DOUB Y N 8 MOB C4 H4 SING N N 9 MOB C5 C6 SING Y N 10 MOB C5 H5 SING N N 11 MOB C6 H6 SING N N 12 MOB "C1'" "C2'" SING Y N 13 MOB "C1'" "C6'" DOUB Y N 14 MOB "C1'" "N1'" SING N N 15 MOB "C2'" "C3'" DOUB Y N 16 MOB "C2'" "H2'" SING N N 17 MOB "C3'" "C4'" SING Y N 18 MOB "C3'" "O3'" SING N N 19 MOB "C4'" "C5'" DOUB Y N 20 MOB "C4'" "O4'" SING N N 21 MOB "C5'" "C6'" SING Y N 22 MOB "C5'" "O5'" SING N N 23 MOB "C6'" "H6'" SING N N 24 MOB C O DOUB N N 25 MOB C OXT SING N N 26 MOB CHX "O3'" SING N N 27 MOB CHX H31 SING N N 28 MOB CHX H32 SING N N 29 MOB CHX H33 SING N N 30 MOB CHZ "O5'" SING N N 31 MOB CHZ H51 SING N N 32 MOB CHZ H52 SING N N 33 MOB CHZ H53 SING N N 34 MOB N1 "N1'" DOUB N N 35 MOB OXT HXT SING N N 36 MOB "O4'" "HO4'" SING N N 37 # 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 MOB SMILES ACDLabs 10.04 "O=C(O)c2ccccc2/N=N/c1cc(OC)c(O)c(OC)c1" MOB SMILES_CANONICAL CACTVS 3.341 "COc1cc(cc(OC)c1O)N=Nc2ccccc2C(O)=O" MOB SMILES CACTVS 3.341 "COc1cc(cc(OC)c1O)N=Nc2ccccc2C(O)=O" MOB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc(cc(c1O)OC)N=Nc2ccccc2C(=O)O" MOB SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc(cc(c1O)OC)N=Nc2ccccc2C(=O)O" MOB InChI InChI 1.03 "InChI=1S/C15H14N2O5/c1-21-12-7-9(8-13(22-2)14(12)18)16-17-11-6-4-3-5-10(11)15(19)20/h3-8,18H,1-2H3,(H,19,20)/b17-16+" MOB InChIKey InChI 1.03 OUUSCQGLQHBVJX-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 MOB "SYSTEMATIC NAME" ACDLabs 10.04 "2-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)diazenyl]benzoic acid" MOB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(4-hydroxy-3,5-dimethoxy-phenyl)diazenylbenzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MOB "Create component" 1999-07-08 RCSB MOB "Modify descriptor" 2011-06-04 RCSB #