data_6AN # _chem_comp.id 6AN _chem_comp.name "6-[(1E)-CYCLOHEXA-2,4-DIEN-1-YLIDENEAMINO]NAPHTHALENE-2-SULFONATE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-ANILINONAPHTHALENE-6-SULFONIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-27 _chem_comp.pdbx_modified_date 2020-06-17 _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 299.344 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6AN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2WOS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 6AN C7 C7 C 0 1 Y N N 21.743 20.051 3.632 0.939 -1.611 0.039 C7 6AN 1 6AN C8 C8 C 0 1 Y N N 23.101 20.428 3.397 -0.379 -1.135 -0.013 C8 6AN 2 6AN C16 C16 C 0 1 Y N N 23.642 20.816 2.097 -1.436 -1.965 -0.429 C16 6AN 3 6AN C15 C15 C 0 1 Y N N 24.978 21.109 1.909 -2.704 -1.472 -0.468 C15 6AN 4 6AN C14 C14 C 0 1 Y N N 25.792 21.055 3.094 -2.972 -0.154 -0.102 C14 6AN 5 6AN S S S 0 1 N N N 27.497 21.409 2.934 -4.628 0.444 -0.168 S 6AN 6 6AN O3 O3 O 0 1 N N N 27.705 22.481 1.849 -5.259 0.173 1.191 O3 6AN 7 6AN O1 O1 O 0 1 N N N 28.141 20.161 2.317 -4.540 1.856 -0.294 O1 6AN 8 6AN O2 O2 O 0 1 N N N 28.147 21.715 4.293 -5.316 -0.379 -1.100 O2 6AN 9 6AN C13 C13 C 0 1 Y N N 25.269 20.754 4.378 -1.974 0.678 0.305 C13 6AN 10 6AN C12 C12 C 0 1 Y N N 23.931 20.417 4.525 -0.653 0.206 0.360 C12 6AN 11 6AN C11 C11 C 0 1 Y N N 23.388 20.124 5.814 0.399 1.043 0.777 C11 6AN 12 6AN C10 C10 C 0 1 Y N N 22.053 19.814 6.062 1.669 0.568 0.822 C10 6AN 13 6AN C9 C9 C 0 1 Y N N 21.209 19.734 4.933 1.955 -0.762 0.455 C9 6AN 14 6AN N N N 0 1 N N N 19.975 19.448 5.192 3.239 -1.217 0.509 N 6AN 15 6AN C6 C6 C 0 1 N N N 19.014 19.012 4.212 4.220 -0.480 0.032 C6 6AN 16 6AN C1 C1 C 0 1 N N N 17.608 19.171 4.366 5.619 -0.948 0.077 C1 6AN 17 6AN C2 C2 C 0 1 N N N 16.598 18.775 3.493 6.602 -0.077 -0.097 C2 6AN 18 6AN C3 C3 C 0 1 N N N 16.946 18.128 2.320 6.368 1.383 -0.326 C3 6AN 19 6AN C4 C4 C 0 1 N N N 18.338 17.936 2.072 4.962 1.694 -0.731 C4 6AN 20 6AN C5 C5 C 0 1 N N N 19.352 18.327 3.021 3.957 0.843 -0.571 C5 6AN 21 6AN H7 H7 H 0 1 N N N 21.076 20.000 2.784 1.161 -2.631 -0.238 H7 6AN 22 6AN H16 H16 H 0 1 N N N 22.972 20.876 1.252 -1.242 -2.988 -0.716 H16 6AN 23 6AN H15 H15 H 0 1 N N N 25.384 21.361 0.940 -3.513 -2.111 -0.788 H15 6AN 24 6AN H13 H13 H 0 1 N N N 25.914 20.787 5.244 -2.199 1.697 0.585 H13 6AN 25 6AN H3 H3 H 0 1 N N N 27.748 23.339 2.255 -6.178 0.465 1.263 H3 6AN 26 6AN H11 H11 H 0 1 N N N 24.062 20.144 6.658 0.195 2.065 1.062 H11 6AN 27 6AN H10 H10 H 0 1 N N N 21.684 19.644 7.063 2.470 1.217 1.144 H10 6AN 28 6AN H1 H1 H 0 1 N N N 17.284 19.660 5.273 5.839 -1.991 0.250 H1 6AN 29 6AN H5 H5 H 0 1 N N N 20.387 18.093 2.819 2.957 1.115 -0.874 H5 6AN 30 6AN H2 H2 H 0 1 N N N 15.562 18.969 3.727 7.620 -0.438 -0.071 H2 6AN 31 6AN H31C H31C H 0 0 N N N 16.485 17.130 2.354 6.596 1.923 0.594 H31C 6AN 32 6AN H32C H32C H 0 0 N N N 16.596 18.787 1.512 7.043 1.727 -1.109 H32C 6AN 33 6AN H4 H4 H 0 1 N N N 18.643 17.482 1.141 4.756 2.655 -1.178 H4 6AN 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 6AN C7 C8 SING Y N 1 6AN C7 C9 DOUB Y N 2 6AN C8 C16 SING Y N 3 6AN C8 C12 DOUB Y N 4 6AN C16 C15 DOUB Y N 5 6AN C15 C14 SING Y N 6 6AN C14 S SING N N 7 6AN C14 C13 DOUB Y N 8 6AN S O3 SING N N 9 6AN S O1 DOUB N N 10 6AN S O2 DOUB N N 11 6AN C13 C12 SING Y N 12 6AN C12 C11 SING Y N 13 6AN C11 C10 DOUB Y N 14 6AN C10 C9 SING Y N 15 6AN C9 N SING N N 16 6AN N C6 DOUB N N 17 6AN C6 C1 SING N N 18 6AN C6 C5 SING N N 19 6AN C1 C2 DOUB N N 20 6AN C2 C3 SING N N 21 6AN C3 C4 SING N N 22 6AN C4 C5 DOUB N N 23 6AN C7 H7 SING N N 24 6AN C16 H16 SING N N 25 6AN C15 H15 SING N N 26 6AN C13 H13 SING N N 27 6AN O3 H3 SING N N 28 6AN C11 H11 SING N N 29 6AN C10 H10 SING N N 30 6AN C1 H1 SING N N 31 6AN C5 H5 SING N N 32 6AN C2 H2 SING N N 33 6AN C3 H31C SING N N 34 6AN C3 H32C SING N N 35 6AN C4 H4 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 6AN SMILES ACDLabs 10.04 "O=S(=O)(O)c3ccc2cc(\N=C1/C=CCC=C1)ccc2c3" 6AN SMILES_CANONICAL CACTVS 3.352 "O[S](=O)(=O)c1ccc2cc(ccc2c1)N=C3C=CCC=C3" 6AN SMILES CACTVS 3.352 "O[S](=O)(=O)c1ccc2cc(ccc2c1)N=C3C=CCC=C3" 6AN SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(cc2c1cc(cc2)S(=O)(=O)O)N=C3C=CCC=C3" 6AN SMILES "OpenEye OEToolkits" 1.6.1 "c1cc(cc2c1cc(cc2)S(=O)(=O)O)N=C3C=CCC=C3" 6AN InChI InChI 1.03 "InChI=1S/C16H13NO3S/c18-21(19,20)16-9-7-12-10-15(8-6-13(12)11-16)17-14-4-2-1-3-5-14/h2-11H,1H2,(H,18,19,20)" 6AN InChIKey InChI 1.03 WXUMRSOAQINBNG-UHFFFAOYSA-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 6AN "SYSTEMATIC NAME" ACDLabs 10.04 "6-(cyclohexa-2,5-dien-1-ylideneamino)naphthalene-2-sulfonic acid" 6AN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "6-(1-cyclohexa-2,5-dienylideneamino)naphthalene-2-sulfonic 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 6AN "Create component" 2009-07-27 EBI 6AN "Modify aromatic_flag" 2011-06-04 RCSB 6AN "Modify descriptor" 2011-06-04 RCSB 6AN "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6AN _pdbx_chem_comp_synonyms.name "2-ANILINONAPHTHALENE-6-SULFONIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##