data_HAB # _chem_comp.id HAB _chem_comp.name ;2-((4'-HYDROXYPHENYL)-AZO)BENZOIC ACID ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 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 242.230 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HAB _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 1SRE _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 HAB C1 C1 C 0 1 Y N N 33.408 12.227 -5.389 0.606 0.001 -1.698 C1 HAB 1 HAB C2 C2 C 0 1 Y N N 34.488 11.954 -4.617 -0.331 -0.001 -2.751 C2 HAB 2 HAB C3 C3 C 0 1 Y N N 34.463 10.821 -3.771 0.118 0.007 -4.071 C3 HAB 3 HAB C4 C4 C 0 1 Y N N 33.310 10.023 -3.744 1.472 0.008 -4.339 C4 HAB 4 HAB C5 C5 C 0 1 Y N N 32.188 10.344 -4.510 2.393 0.006 -3.304 C5 HAB 5 HAB C6 C6 C 0 1 Y N N 32.219 11.455 -5.356 1.970 0.002 -1.991 C6 HAB 6 HAB "C1'" "C1'" C 0 1 Y N N 31.779 14.394 -7.840 0.619 -0.007 1.855 "C1'" HAB 7 HAB "C2'" "C2'" C 0 1 Y N N 32.631 15.489 -8.001 1.552 -0.009 2.898 "C2'" HAB 8 HAB "C3'" "C3'" C 0 1 Y N N 32.227 16.501 -8.854 1.119 -0.012 4.205 "C3'" HAB 9 HAB "C4'" "C4'" C 0 1 Y N N 31.011 16.427 -9.522 -0.241 -0.012 4.489 "C4'" HAB 10 HAB "C5'" "C5'" C 0 1 Y N N 30.151 15.340 -9.339 -1.172 -0.015 3.456 "C5'" HAB 11 HAB "C6'" "C6'" C 0 1 Y N N 30.537 14.302 -8.482 -0.749 -0.007 2.146 "C6'" HAB 12 HAB C C C 0 1 N N N 35.737 12.830 -4.645 -1.777 -0.002 -2.459 C HAB 13 HAB N1 N1 N 0 1 N N N 33.338 13.422 -6.298 0.181 -0.001 -0.400 N1 HAB 14 HAB "N1'" "N1'" N 0 1 N N N 32.190 13.332 -6.906 1.043 -0.003 0.559 "N1'" HAB 15 HAB O O O 0 1 N N N 36.545 12.666 -3.725 -2.164 -0.010 -1.307 O HAB 16 HAB OXT OXT O 0 1 N N N 36.000 13.830 -5.611 -2.668 0.005 -3.469 OXT HAB 17 HAB "O4'" "O4'" O 0 1 N N N 30.608 17.491 -10.338 -0.663 -0.015 5.779 "O4'" HAB 18 HAB H3 H3 H 0 1 N N N 35.330 10.563 -3.140 -0.592 0.009 -4.884 H3 HAB 19 HAB H4 H4 H 0 1 N N N 33.285 9.123 -3.106 1.816 0.011 -5.363 H4 HAB 20 HAB H5 H5 H 0 1 N N N 31.279 9.721 -4.447 3.450 0.007 -3.527 H5 HAB 21 HAB H6 H6 H 0 1 N N N 31.341 11.712 -5.972 2.695 0.001 -1.190 H6 HAB 22 HAB "H2'" "H2'" H 0 1 N N N 33.595 15.552 -7.469 2.609 -0.008 2.679 "H2'" HAB 23 HAB "H3'" "H3'" H 0 1 N N N 32.881 17.376 -9.003 1.837 -0.014 5.011 "H3'" HAB 24 HAB "H5'" "H5'" H 0 1 N N N 29.181 15.301 -9.863 -2.228 -0.016 3.682 "H5'" HAB 25 HAB "H6'" "H6'" H 0 1 N N N 29.878 13.432 -8.316 -1.473 -0.005 1.344 "H6'" HAB 26 HAB HXT HXT H 0 1 N N N 36.777 14.375 -5.628 -3.616 0.004 -3.278 HXT HAB 27 HAB "HO4'" "'HO4" H 0 0 N N N 29.776 17.440 -10.794 -0.750 0.909 6.047 "HO4'" HAB 28 # 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 HAB C1 C2 SING Y N 1 HAB C1 C6 DOUB Y N 2 HAB C1 N1 SING N N 3 HAB C2 C3 DOUB Y N 4 HAB C2 C SING N N 5 HAB C3 C4 SING Y N 6 HAB C3 H3 SING N N 7 HAB C4 C5 DOUB Y N 8 HAB C4 H4 SING N N 9 HAB C5 C6 SING Y N 10 HAB C5 H5 SING N N 11 HAB C6 H6 SING N N 12 HAB "C1'" "C2'" SING Y N 13 HAB "C1'" "C6'" DOUB Y N 14 HAB "C1'" "N1'" SING N N 15 HAB "C2'" "C3'" DOUB Y N 16 HAB "C2'" "H2'" SING N N 17 HAB "C3'" "C4'" SING Y N 18 HAB "C3'" "H3'" SING N N 19 HAB "C4'" "C5'" DOUB Y N 20 HAB "C4'" "O4'" SING N N 21 HAB "C5'" "C6'" SING Y N 22 HAB "C5'" "H5'" SING N N 23 HAB "C6'" "H6'" SING N N 24 HAB C O DOUB N N 25 HAB C OXT SING N N 26 HAB N1 "N1'" DOUB N E 27 HAB OXT HXT SING N N 28 HAB "O4'" "HO4'" SING N N 29 # 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 HAB SMILES ACDLabs 10.04 "O=C(O)c2ccccc2/N=N/c1ccc(O)cc1" HAB SMILES_CANONICAL CACTVS 3.341 "Oc1ccc(cc1)N=Nc2ccccc2C(O)=O" HAB SMILES CACTVS 3.341 "Oc1ccc(cc1)N=Nc2ccccc2C(O)=O" HAB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C(=O)O)/N=N/c2ccc(cc2)O" HAB SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C(=O)O)N=Nc2ccc(cc2)O" HAB InChI InChI 1.03 "InChI=1S/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,16H,(H,17,18)/b15-14+" HAB InChIKey InChI 1.03 DWQOTEPNRWVUDA-CCEZHUSRSA-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 HAB "SYSTEMATIC NAME" ACDLabs 10.04 "2-[(E)-(4-hydroxyphenyl)diazenyl]benzoic acid" HAB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(4-hydroxyphenyl)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 HAB "Create component" 1999-07-08 RCSB HAB "Modify descriptor" 2011-06-04 RCSB #