data_MTB # _chem_comp.id MTB _chem_comp.name ;2-((3'-TERTBUTYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 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 298.336 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MTB _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 1SRF _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 MTB C1 C1 C 0 1 Y N N 32.766 11.847 -5.533 0.643 -0.000 -2.690 C1 MTB 1 MTB C2 C2 C 0 1 Y N N 33.961 11.850 -4.837 -0.091 -0.005 -3.894 C2 MTB 2 MTB C3 C3 C 0 1 Y N N 34.170 10.909 -3.832 0.587 -0.002 -5.112 C3 MTB 3 MTB C4 C4 C 0 1 Y N N 33.187 9.961 -3.563 1.967 -0.008 -5.134 C4 MTB 4 MTB C5 C5 C 0 1 Y N N 31.979 9.954 -4.259 2.688 -0.010 -3.952 C5 MTB 5 MTB C6 C6 C 0 1 Y N N 31.762 10.898 -5.252 2.038 -0.006 -2.735 C6 MTB 6 MTB "C1'" "C1'" C 0 1 Y N N 31.046 13.598 -8.270 0.021 0.005 0.808 "C1'" MTB 7 MTB "C2'" "C2'" C 0 1 Y N N 31.901 14.702 -8.311 0.752 0.003 2.001 "C2'" MTB 8 MTB "C3'" "C3'" C 0 1 Y N N 31.738 15.637 -9.332 0.093 0.007 3.210 "C3'" MTB 9 MTB "C4'" "C4'" C 0 1 Y N N 30.733 15.500 -10.285 -1.296 0.007 3.246 "C4'" MTB 10 MTB "C5'" "C5'" C 0 1 Y N N 29.886 14.394 -10.241 -2.027 0.015 2.063 "C5'" MTB 11 MTB "C6'" "C6'" C 0 1 Y N N 30.063 13.429 -9.222 -1.377 0.011 0.850 "C6'" MTB 12 MTB C C C 0 1 N N N 35.034 12.917 -5.097 -1.565 0.001 -3.865 C MTB 13 MTB CT3 CT3 C 0 1 N N N 32.656 16.866 -9.293 0.879 0.005 4.496 CT3 MTB 14 MTB CHV 1CH3 C 0 1 N N N 33.424 16.836 -7.921 2.376 -0.001 4.178 CHV MTB 15 MTB CHW 2CH3 C 0 1 N N N 31.690 18.062 -9.226 0.524 -1.241 5.308 CHW MTB 16 MTB CHX 3CH3 C 0 1 N N N 33.657 16.803 -10.401 0.535 1.257 5.305 CHX MTB 17 MTB N1 N1 N 0 1 N N N 32.480 12.841 -6.598 -0.006 0.002 -1.489 N1 MTB 18 MTB "N1'" "N1'" N 0 1 N N N 31.352 12.639 -7.180 0.670 0.001 -0.391 "N1'" MTB 19 MTB O O O 0 1 N N N 36.194 12.857 -4.263 -2.152 -0.001 -2.801 O MTB 20 MTB OXT OXT O 0 1 N N N 34.912 13.823 -5.910 -2.262 0.010 -5.018 OXT MTB 21 MTB "O4'" "O4'" O 0 1 N N N 30.585 16.500 -11.287 -1.941 0.011 4.440 "O4'" MTB 22 MTB H3 H3 H 0 1 N N N 35.108 10.914 -3.252 0.032 -0.000 -6.039 H3 MTB 23 MTB H4 H4 H 0 1 N N N 33.368 9.201 -2.784 2.488 -0.010 -6.080 H4 MTB 24 MTB H5 H5 H 0 1 N N N 31.201 9.207 -4.025 3.768 -0.014 -3.982 H5 MTB 25 MTB H6 H6 H 0 1 N N N 30.809 10.894 -5.807 2.608 -0.007 -1.817 H6 MTB 26 MTB "H2'" "H2'" H 0 1 N N N 32.690 14.833 -7.551 1.832 -0.001 1.974 "H2'" MTB 27 MTB "H5'" "H5'" H 0 1 N N N 29.091 14.284 -10.997 -3.106 0.020 2.097 "H5'" MTB 28 MTB "H6'" "H6'" H 0 1 N N N 29.424 12.531 -9.168 -1.946 0.012 -0.067 "H6'" MTB 29 MTB H11 1H1 H 0 1 N N N 34.091 17.729 -7.892 2.944 -0.002 5.108 H11 MTB 30 MTB H12 2H1 H 0 1 N N N 32.741 16.774 -7.041 2.621 -0.892 3.601 H12 MTB 31 MTB H13 3H1 H 0 1 N N N 33.969 15.879 -7.748 2.628 0.887 3.599 H13 MTB 32 MTB H21 1H2 H 0 1 N N N 32.357 18.955 -9.197 0.769 -2.132 4.732 H21 MTB 33 MTB H22 2H2 H 0 1 N N N 30.933 18.083 -10.044 1.093 -1.242 6.238 H22 MTB 34 MTB H23 3H2 H 0 1 N N N 30.959 18.011 -8.385 -0.541 -1.236 5.534 H23 MTB 35 MTB H31 1H3 H 0 1 N N N 34.324 17.696 -10.372 0.788 2.145 4.726 H31 MTB 36 MTB H32 2H3 H 0 1 N N N 34.236 15.850 -10.383 -0.530 1.262 5.531 H32 MTB 37 MTB H33 3H3 H 0 1 N N N 33.168 16.680 -11.395 1.103 1.256 6.235 H33 MTB 38 MTB HXT HXT H 0 1 N N N 35.575 14.483 -6.070 -3.229 0.014 -4.999 HXT MTB 39 MTB "HO4'" "'HO4" H 0 0 N N N 29.899 16.406 -11.937 -2.082 -0.913 4.685 "HO4'" MTB 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 MTB C1 C2 SING Y N 1 MTB C1 C6 DOUB Y N 2 MTB C1 N1 SING N N 3 MTB C2 C3 DOUB Y N 4 MTB C2 C SING N N 5 MTB C3 C4 SING Y N 6 MTB C3 H3 SING N N 7 MTB C4 C5 DOUB Y N 8 MTB C4 H4 SING N N 9 MTB C5 C6 SING Y N 10 MTB C5 H5 SING N N 11 MTB C6 H6 SING N N 12 MTB "C1'" "C2'" SING Y N 13 MTB "C1'" "C6'" DOUB Y N 14 MTB "C1'" "N1'" SING N N 15 MTB "C2'" "C3'" DOUB Y N 16 MTB "C2'" "H2'" SING N N 17 MTB "C3'" "C4'" SING Y N 18 MTB "C3'" CT3 SING N N 19 MTB "C4'" "C5'" DOUB Y N 20 MTB "C4'" "O4'" SING N N 21 MTB "C5'" "C6'" SING Y N 22 MTB "C5'" "H5'" SING N N 23 MTB "C6'" "H6'" SING N N 24 MTB C O DOUB N N 25 MTB C OXT SING N N 26 MTB CT3 CHV SING N N 27 MTB CT3 CHW SING N N 28 MTB CT3 CHX SING N N 29 MTB CHV H11 SING N N 30 MTB CHV H12 SING N N 31 MTB CHV H13 SING N N 32 MTB CHW H21 SING N N 33 MTB CHW H22 SING N N 34 MTB CHW H23 SING N N 35 MTB CHX H31 SING N N 36 MTB CHX H32 SING N N 37 MTB CHX H33 SING N N 38 MTB N1 "N1'" DOUB N E 39 MTB OXT HXT SING N N 40 MTB "O4'" "HO4'" 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 MTB SMILES ACDLabs 10.04 "O=C(O)c2ccccc2/N=N/c1ccc(O)c(c1)C(C)(C)C" MTB SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)c1cc(ccc1O)N=Nc2ccccc2C(O)=O" MTB SMILES CACTVS 3.341 "CC(C)(C)c1cc(ccc1O)N=Nc2ccccc2C(O)=O" MTB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)c1cc(ccc1O)/N=N/c2ccccc2C(=O)O" MTB SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)c1cc(ccc1O)N=Nc2ccccc2C(=O)O" MTB InChI InChI 1.03 "InChI=1S/C17H18N2O3/c1-17(2,3)13-10-11(8-9-15(13)20)18-19-14-7-5-4-6-12(14)16(21)22/h4-10,20H,1-3H3,(H,21,22)/b19-18+" MTB InChIKey InChI 1.03 RLAQYNIYEMUFPA-VHEBQXMUSA-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 MTB "SYSTEMATIC NAME" ACDLabs 10.04 "2-[(E)-(3-tert-butyl-4-hydroxyphenyl)diazenyl]benzoic acid" MTB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(3-tert-butyl-4-hydroxy-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 MTB "Create component" 1999-07-08 RCSB MTB "Modify descriptor" 2011-06-04 RCSB #