data_NAB # _chem_comp.id NAB _chem_comp.name ;2-((4'-HYDROXYNAPHTHYL)-AZO)BENZOIC ACID ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 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 292.289 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NAB _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 1SRJ _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 NAB C1 C1 C 0 1 Y N N 18.567 4.937 12.485 -0.574 0.005 2.364 C1 NAB 1 NAB C2 C2 C 0 1 Y N N 17.397 5.381 11.873 0.125 -0.003 3.588 C2 NAB 2 NAB C3 C3 C 0 1 Y N N 17.249 5.350 10.486 -0.586 -0.006 4.788 C3 NAB 3 NAB C4 C4 C 0 1 Y N N 18.290 4.832 9.706 -1.965 -0.006 4.771 C4 NAB 4 NAB C5 C5 C 0 1 Y N N 19.454 4.373 10.307 -2.654 -0.004 3.568 C5 NAB 5 NAB C6 C6 C 0 1 Y N N 19.606 4.406 11.697 -1.971 -0.001 2.371 C6 NAB 6 NAB "C1'" "C1'" C 0 1 Y N N 19.987 4.731 15.904 0.139 0.009 -1.109 "C1'" NAB 7 NAB "C2'" "C2'" C 0 1 Y N N 19.078 5.471 16.671 1.533 0.016 -1.124 "C2'" NAB 8 NAB "C3'" "C3'" C 0 1 Y N N 19.297 5.641 18.045 2.225 0.019 -2.321 "C3'" NAB 9 NAB "C4'" "C4'" C 0 1 Y N N 20.416 5.066 18.652 1.570 0.015 -3.536 "C4'" NAB 10 NAB C4A C4A C 0 1 Y N N 21.328 4.326 17.881 0.160 0.007 -3.589 C4A NAB 11 NAB "C5'" "C5'" C 0 1 Y N N 22.451 3.752 18.486 -0.522 0.004 -4.815 "C5'" NAB 12 NAB "C6'" "C6'" C 0 1 Y N N 23.358 3.017 17.730 -1.885 -0.002 -4.827 "C6'" NAB 13 NAB "C7'" "C7'" C 0 1 Y N N 23.150 2.870 16.361 -2.611 -0.005 -3.640 "C7'" NAB 14 NAB "C8'" "C8'" C 0 1 Y N N 22.028 3.420 15.755 -1.978 -0.002 -2.432 "C8'" NAB 15 NAB C8A C8A C 0 1 Y N N 21.118 4.159 16.509 -0.580 -0.000 -2.384 C8A NAB 16 NAB C C C 0 1 N N N 16.245 5.973 12.700 1.600 -0.002 3.600 C NAB 17 NAB N1 N1 N 0 1 N N N 18.679 4.994 13.965 0.106 0.009 1.183 N1 NAB 18 NAB "N1'" "N1'" N 0 1 N N N 19.736 4.561 14.483 -0.539 0.005 0.066 "N1'" NAB 19 NAB O O O 0 1 N N N 16.349 6.154 13.907 2.216 0.000 2.553 O NAB 20 NAB OXT OXT O 0 1 N N N 15.152 6.357 11.915 2.264 -0.006 4.772 OXT NAB 21 NAB "O4'" "O4'" O 0 1 N N N 20.650 5.257 20.032 2.287 0.017 -4.687 "O4'" NAB 22 NAB H3 H3 H 0 1 N N N 16.326 5.728 10.014 -0.057 -0.009 5.729 H3 NAB 23 NAB H4 H4 H 0 1 N N N 18.192 4.785 8.608 -2.513 -0.009 5.702 H4 NAB 24 NAB H5 H5 H 0 1 N N N 20.266 3.978 9.673 -3.734 -0.004 3.569 H5 NAB 25 NAB H6 H6 H 0 1 N N N 20.528 4.020 12.163 -2.515 0.000 1.438 H6 NAB 26 NAB "H2'" "H2'" H 0 1 N N N 18.190 5.919 16.193 2.077 0.019 -0.191 "H2'" NAB 27 NAB "H3'" "H3'" H 0 1 N N N 18.586 6.229 18.650 3.305 0.024 -2.305 "H3'" NAB 28 NAB "H5'" "H5'" H 0 1 N N N 22.622 3.880 19.568 0.028 0.007 -5.744 "H5'" NAB 29 NAB "H6'" "H6'" H 0 1 N N N 24.235 2.554 18.212 -2.408 -0.004 -5.772 "H6'" NAB 30 NAB "H7'" "H7'" H 0 1 N N N 23.880 2.312 15.751 -3.691 -0.010 -3.676 "H7'" NAB 31 NAB "H8'" "H8'" H 0 1 N N N 21.859 3.270 14.675 -2.553 -0.004 -1.518 "H8'" NAB 32 NAB HXT HXT H 0 1 N N N 14.439 6.723 12.426 3.231 -0.005 4.780 HXT NAB 33 NAB "HO4'" "'HO4" H 0 0 N N N 21.411 4.865 20.444 2.439 -0.907 -4.924 "HO4'" NAB 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 NAB C1 C2 SING Y N 1 NAB C1 C6 DOUB Y N 2 NAB C1 N1 SING N N 3 NAB C2 C3 DOUB Y N 4 NAB C2 C SING N N 5 NAB C3 C4 SING Y N 6 NAB C3 H3 SING N N 7 NAB C4 C5 DOUB Y N 8 NAB C4 H4 SING N N 9 NAB C5 C6 SING Y N 10 NAB C5 H5 SING N N 11 NAB C6 H6 SING N N 12 NAB "C1'" "C2'" SING Y N 13 NAB "C1'" C8A DOUB Y N 14 NAB "C1'" "N1'" SING N N 15 NAB "C2'" "C3'" DOUB Y N 16 NAB "C2'" "H2'" SING N N 17 NAB "C3'" "C4'" SING Y N 18 NAB "C3'" "H3'" SING N N 19 NAB "C4'" C4A DOUB Y N 20 NAB "C4'" "O4'" SING N N 21 NAB C4A "C5'" SING Y N 22 NAB C4A C8A SING Y N 23 NAB "C5'" "C6'" DOUB Y N 24 NAB "C5'" "H5'" SING N N 25 NAB "C6'" "C7'" SING Y N 26 NAB "C6'" "H6'" SING N N 27 NAB "C7'" "C8'" DOUB Y N 28 NAB "C7'" "H7'" SING N N 29 NAB "C8'" C8A SING Y N 30 NAB "C8'" "H8'" SING N N 31 NAB C O DOUB N N 32 NAB C OXT SING N N 33 NAB N1 "N1'" DOUB N E 34 NAB OXT HXT SING N N 35 NAB "O4'" "HO4'" SING N N 36 # 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 NAB SMILES ACDLabs 10.04 "O=C(O)c3ccccc3/N=N/c2c1ccccc1c(O)cc2" NAB SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1ccccc1N=Nc2ccc(O)c3ccccc23" NAB SMILES CACTVS 3.341 "OC(=O)c1ccccc1N=Nc2ccc(O)c3ccccc23" NAB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(ccc2O)/N=N/c3ccccc3C(=O)O" NAB SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(ccc2O)N=Nc3ccccc3C(=O)O" NAB InChI InChI 1.03 "InChI=1S/C17H12N2O3/c20-16-10-9-15(11-5-1-2-6-12(11)16)19-18-14-8-4-3-7-13(14)17(21)22/h1-10,20H,(H,21,22)/b19-18+" NAB InChIKey InChI 1.03 SXAUIPSOPPASFY-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 NAB "SYSTEMATIC NAME" ACDLabs 10.04 "2-[(E)-(4-hydroxynaphthalen-1-yl)diazenyl]benzoic acid" NAB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(4-hydroxynaphthalen-1-yl)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 NAB "Create component" 1999-07-08 RCSB NAB "Modify descriptor" 2011-06-04 RCSB #