data_N2M # _chem_comp.id N2M _chem_comp.name 5-AMINO-NAPHTALENE-2-MONOSULFONATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-10-19 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 223.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N2M _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 1HKN _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 N2M S S S 0 1 N N N 14.899 21.526 84.213 5.494 -4.699 -1.183 S N2M 1 N2M O1S O1S O 0 1 N N N 15.539 22.580 85.483 5.378 -5.027 -2.780 O1S N2M 2 N2M O2S O2S O 0 1 N N N 14.993 22.503 82.783 6.306 -3.498 -1.054 O2S N2M 3 N2M O3S O3S O 0 1 N N N 13.186 21.479 84.609 5.870 -5.925 -0.496 O3S N2M 4 N2M C1 C1 C 0 1 Y N N 16.164 19.201 84.767 3.421 -2.990 -0.727 C1 N2M 5 N2M C2 C2 C 0 1 Y N N 15.403 19.871 83.879 3.869 -4.310 -0.676 C2 N2M 6 N2M C3 C3 C 0 1 Y N N 15.043 19.221 82.721 3.023 -5.317 -0.221 C3 N2M 7 N2M C4 C4 C 0 1 Y N N 15.465 17.862 82.457 1.724 -5.007 0.185 C4 N2M 8 N2M C5 C5 C 0 1 Y N N 16.653 15.865 83.104 -0.048 -3.354 0.545 C5 N2M 9 N2M C6 C6 C 0 1 Y N N 17.418 15.173 83.981 -0.497 -2.034 0.494 C6 N2M 10 N2M C7 C7 C 0 1 Y N N 17.813 15.781 85.173 0.350 -1.027 0.039 C7 N2M 11 N2M C8 C8 C 0 1 Y N N 17.396 17.145 85.455 1.648 -1.337 -0.367 C8 N2M 12 N2M C9 C9 C 0 1 Y N N 16.596 17.884 84.552 2.117 -2.660 -0.322 C9 N2M 13 N2M C10 C10 C 0 1 Y N N 16.218 17.209 83.339 1.256 -3.684 0.140 C10 N2M 14 N2M N N N 0 1 N N N 16.141 15.096 81.570 -0.950 -4.340 1.016 N N2M 15 N2M H1S H1S H 0 1 N N N 15.488 22.045 86.266 5.094 -4.271 -3.345 H1S N2M 16 N2M H1 H1 H 0 1 N N N 16.448 19.690 85.665 4.092 -2.210 -1.084 H1 N2M 17 N2M H3 H3 H 0 1 N N N 14.443 19.727 82.006 3.363 -6.348 -0.178 H3 N2M 18 N2M H4 H4 H 0 1 N N N 15.172 17.384 81.556 1.094 -5.822 0.533 H4 N2M 19 N2M H6 H6 H 0 1 N N N 17.715 14.177 83.764 -1.506 -1.779 0.807 H6 N2M 20 N2M H7 H7 H 0 1 N N N 18.414 15.251 85.869 0.001 0.000 0.001 H7 N2M 21 N2M H8 H8 H 0 1 N N N 17.701 17.600 86.365 2.293 -0.534 -0.717 H8 N2M 22 N2M HN1 1HN H 0 1 N N N 15.578 15.601 80.924 -0.592 -5.111 1.536 HN1 N2M 23 N2M HN2 2HN H 0 1 N N N 16.420 14.163 81.364 -1.906 -4.289 0.737 HN2 N2M 24 # 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 N2M S O1S SING N N 1 N2M S O2S DOUB N N 2 N2M S O3S DOUB N N 3 N2M S C2 SING N N 4 N2M O1S H1S SING N N 5 N2M C1 C2 SING Y N 6 N2M C1 C9 DOUB Y N 7 N2M C1 H1 SING N N 8 N2M C2 C3 DOUB Y N 9 N2M C3 C4 SING Y N 10 N2M C3 H3 SING N N 11 N2M C4 C10 DOUB Y N 12 N2M C4 H4 SING N N 13 N2M C5 C6 DOUB Y N 14 N2M C5 C10 SING Y N 15 N2M C5 N SING N N 16 N2M C6 C7 SING Y N 17 N2M C6 H6 SING N N 18 N2M C7 C8 DOUB Y N 19 N2M C7 H7 SING N N 20 N2M C8 C9 SING Y N 21 N2M C8 H8 SING N N 22 N2M C9 C10 SING Y N 23 N2M N HN1 SING N N 24 N2M N HN2 SING N N 25 # 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 N2M SMILES ACDLabs 10.04 "O=S(=O)(O)c1ccc2c(c1)cccc2N" N2M SMILES_CANONICAL CACTVS 3.341 "Nc1cccc2cc(ccc12)[S](O)(=O)=O" N2M SMILES CACTVS 3.341 "Nc1cccc2cc(ccc12)[S](O)(=O)=O" N2M SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2cc(ccc2c(c1)N)S(=O)(=O)O" N2M SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2cc(ccc2c(c1)N)S(=O)(=O)O" N2M InChI InChI 1.03 "InChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)" N2M InChIKey InChI 1.03 UWPJYQYRSWYIGZ-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 N2M "SYSTEMATIC NAME" ACDLabs 10.04 "5-aminonaphthalene-2-sulfonic acid" N2M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-aminonaphthalene-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 N2M "Create component" 2006-10-19 EBI N2M "Modify descriptor" 2011-06-04 RCSB #