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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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)/f/h12H 
N2M InChIKey         InChI                1.02b UWPJYQYRSWYIGZ-XWKXFZRBCX                                                                  
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                                                              
# 
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" 
# 
