data_DMB # _chem_comp.id DMB _chem_comp.name ;2-((3',5'-DIMETHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 N2 O3" _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 270.283 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DMB _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 1SRI _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 DMB C1 C1 C 0 1 Y N N 18.739 4.756 11.985 0.656 0.000 -2.169 C1 DMB 1 DMB C2 C2 C 0 1 Y N N 17.519 5.137 11.453 -0.270 -0.005 -3.232 C2 DMB 2 DMB C3 C3 C 0 1 Y N N 17.273 5.036 10.061 0.192 -0.002 -4.547 C3 DMB 3 DMB C4 C4 C 0 1 Y N N 18.283 4.546 9.238 1.548 -0.005 -4.802 C4 DMB 4 DMB C5 C5 C 0 1 Y N N 19.511 4.159 9.782 2.459 -0.005 -3.758 C5 DMB 5 DMB C6 C6 C 0 1 Y N N 19.749 4.257 11.142 2.023 -0.002 -2.449 C6 DMB 6 DMB "C1'" "C1'" C 0 1 Y N N 20.589 4.084 15.077 0.634 0.005 1.383 "C1'" DMB 7 DMB "C2'" "C2'" C 0 1 Y N N 20.228 4.862 16.181 1.557 0.006 2.436 "C2'" DMB 8 DMB "C3'" "C3'" C 0 1 Y N N 21.134 5.044 17.236 1.111 0.009 3.739 "C3'" DMB 9 DMB "C4'" "C4'" C 0 1 Y N N 22.396 4.456 17.177 -0.252 0.007 4.009 "C4'" DMB 10 DMB "C5'" "C5'" C 0 1 Y N N 22.764 3.666 16.085 -1.172 0.012 2.967 "C5'" DMB 11 DMB "C6'" "C6'" C 0 1 Y N N 21.852 3.478 15.038 -0.736 0.009 1.661 "C6'" DMB 12 DMB C C C 0 1 N N N 16.398 5.747 12.303 -1.719 -0.002 -2.954 C DMB 13 DMB CM3 CM3 C 0 1 N N N 20.766 5.906 18.448 2.103 0.009 4.873 CM3 DMB 14 DMB CM5 CM5 C 0 1 N N N 24.160 3.017 16.063 -2.649 0.015 3.267 CM5 DMB 15 DMB N1 N1 N 0 1 N N N 18.998 4.846 13.447 0.219 0.002 -0.876 N1 DMB 16 DMB "N1'" "N1'" N 0 1 N N N 19.630 3.887 13.975 1.071 0.003 0.092 "N1'" DMB 17 DMB O O O 0 1 N N N 15.326 6.310 11.534 -2.117 -0.006 -1.806 O DMB 18 DMB OXT OXT O 0 1 N N N 16.408 5.877 13.491 -2.600 0.004 -3.973 OXT DMB 19 DMB "O4'" "O4'" O 0 1 N N N 23.319 4.655 18.253 -0.686 0.010 5.295 "O4'" DMB 20 DMB H3 H3 H 0 1 N N N 16.306 5.335 9.622 -0.511 -0.001 -5.367 H3 DMB 21 DMB H4 H4 H 0 1 N N N 18.109 4.464 8.151 1.902 -0.007 -5.822 H4 DMB 22 DMB H5 H5 H 0 1 N N N 20.307 3.769 9.125 3.518 -0.007 -3.971 H5 DMB 23 DMB H6 H6 H 0 1 N N N 20.725 3.943 11.546 2.740 -0.002 -1.641 H6 DMB 24 DMB "H2'" "H2'" H 0 1 N N N 19.230 5.331 16.219 2.616 0.004 2.227 "H2'" DMB 25 DMB "H6'" "H6'" H 0 1 N N N 22.130 2.848 14.176 -1.452 0.009 0.852 "H6'" DMB 26 DMB HM31 1HM3 H 0 0 N N N 21.486 6.050 19.286 2.344 1.036 5.145 HM31 DMB 27 DMB HM32 2HM3 H 0 0 N N N 20.457 6.911 18.078 1.671 -0.502 5.733 HM32 DMB 28 DMB HM33 3HM3 H 0 0 N N N 19.811 5.517 18.873 3.011 -0.507 4.562 HM33 DMB 29 DMB HM51 1HM5 H 0 0 N N N 24.453 2.386 15.191 -3.007 -1.010 3.342 HM51 DMB 30 DMB HM52 2HM5 H 0 0 N N N 24.927 3.814 16.202 -2.826 0.531 4.211 HM52 DMB 31 DMB HM53 3HM5 H 0 0 N N N 24.291 2.421 16.996 -3.181 0.529 2.467 HM53 DMB 32 DMB HXT HXT H 0 1 N N N 15.713 6.254 14.017 -3.550 0.006 -3.791 HXT DMB 33 DMB "HO4'" "'HO4" H 0 0 N N N 24.179 4.254 18.212 -0.781 -0.915 5.560 "HO4'" DMB 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 DMB C1 C2 SING Y N 1 DMB C1 C6 DOUB Y N 2 DMB C1 N1 SING N N 3 DMB C2 C3 DOUB Y N 4 DMB C2 C SING N N 5 DMB C3 C4 SING Y N 6 DMB C3 H3 SING N N 7 DMB C4 C5 DOUB Y N 8 DMB C4 H4 SING N N 9 DMB C5 C6 SING Y N 10 DMB C5 H5 SING N N 11 DMB C6 H6 SING N N 12 DMB "C1'" "C2'" SING Y N 13 DMB "C1'" "C6'" DOUB Y N 14 DMB "C1'" "N1'" SING N N 15 DMB "C2'" "C3'" DOUB Y N 16 DMB "C2'" "H2'" SING N N 17 DMB "C3'" "C4'" SING Y N 18 DMB "C3'" CM3 SING N N 19 DMB "C4'" "C5'" DOUB Y N 20 DMB "C4'" "O4'" SING N N 21 DMB "C5'" "C6'" SING Y N 22 DMB "C5'" CM5 SING N N 23 DMB "C6'" "H6'" SING N N 24 DMB C O DOUB N N 25 DMB C OXT SING N N 26 DMB CM3 HM31 SING N N 27 DMB CM3 HM32 SING N N 28 DMB CM3 HM33 SING N N 29 DMB CM5 HM51 SING N N 30 DMB CM5 HM52 SING N N 31 DMB CM5 HM53 SING N N 32 DMB N1 "N1'" DOUB N N 33 DMB OXT HXT SING N N 34 DMB "O4'" "HO4'" 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 DMB SMILES ACDLabs 10.04 "O=C(O)c2ccccc2/N=N/c1cc(c(O)c(c1)C)C" DMB SMILES_CANONICAL CACTVS 3.341 "Cc1cc(cc(C)c1O)N=Nc2ccccc2C(O)=O" DMB SMILES CACTVS 3.341 "Cc1cc(cc(C)c1O)N=Nc2ccccc2C(O)=O" DMB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1O)C)N=Nc2ccccc2C(=O)O" DMB SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1O)C)N=Nc2ccccc2C(=O)O" DMB InChI InChI 1.03 "InChI=1S/C15H14N2O3/c1-9-7-11(8-10(2)14(9)18)16-17-13-6-4-3-5-12(13)15(19)20/h3-8,18H,1-2H3,(H,19,20)/b17-16+" DMB InChIKey InChI 1.03 ZMDQWZFZPGJFPM-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 DMB "SYSTEMATIC NAME" ACDLabs 10.04 "2-[(E)-(4-hydroxy-3,5-dimethylphenyl)diazenyl]benzoic acid" DMB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(4-hydroxy-3,5-dimethyl-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 DMB "Create component" 1999-07-08 RCSB DMB "Modify descriptor" 2011-06-04 RCSB #