data_DSY
# 
_chem_comp.id                                    DSY 
_chem_comp.name                                  "5-(DIMETHYLAMINO)-2-NAPHTHALENESULFONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H13 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                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        251.302 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DSY 
_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        ? 
_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 
DSY C1   C1   C 0 1 Y N N 8.589  11.583 36.893 -1.081 -0.032 -0.893 C1   DSY 1  
DSY C2   C2   C 0 1 Y N N 8.084  10.963 35.823 0.118  -0.059 -1.535 C2   DSY 2  
DSY C3   C3   C 0 1 Y N N 6.749  10.506 35.811 1.314  -0.067 -0.819 C3   DSY 3  
DSY C4   C4   C 0 1 Y N N 5.939  10.697 36.933 1.315  -0.049 0.542  C4   DSY 4  
DSY C4A  C4A  C 0 1 Y N N 6.471  11.351 38.057 0.097  -0.014 1.237  C4A  DSY 5  
DSY C5   C5   C 0 1 Y N N 5.701  11.573 39.237 0.059  -0.001 2.648  C5   DSY 6  
DSY C6   C6   C 0 1 Y N N 6.272  12.214 40.304 -1.159 0.025  3.293  C6   DSY 7  
DSY C7   C7   C 0 1 Y N N 7.578  12.643 40.251 -2.346 0.033  2.568  C7   DSY 8  
DSY C8   C8   C 0 1 Y N N 8.362  12.444 39.136 -2.339 0.014  1.206  C8   DSY 9  
DSY C8A  C8A  C 0 1 Y N N 7.821  11.794 38.027 -1.119 -0.012 0.511  C8A  DSY 10 
DSY N    N    N 0 1 N N N 4.290  11.169 39.444 1.243  -0.008 3.383  N    DSY 11 
DSY CM1  CM1  C 0 1 N N N 3.231  11.867 38.775 1.249  1.220  4.187  CM1  DSY 12 
DSY CM2  CM2  C 0 1 N N N 3.993  10.037 40.363 1.146  -1.130 4.327  CM2  DSY 13 
DSY S    S    S 0 1 N N N 9.270  10.874 34.621 0.160  -0.084 -3.296 S    DSY 14 
DSY O1S  O1S  O 0 1 N N N 10.641 10.514 35.274 1.424  -0.633 -3.644 O1S  DSY 15 
DSY O2S  O2S  O 0 1 N N N 8.845  9.855  33.505 0.193  1.361  -3.771 O2S  DSY 16 
DSY O3S  O3S  O 0 1 N Y N 9.561  12.489 34.353 -1.099 -0.597 -3.705 O3S  DSY 17 
DSY H1   H1   H 0 1 N N N 9.637  11.920 36.840 -2.000 -0.027 -1.461 H1   DSY 18 
DSY H3   H3   H 0 1 N N N 6.337  9.998  34.922 2.253  -0.089 -1.352 H3   DSY 19 
DSY H4   H4   H 0 1 N N N 4.896  10.337 36.931 2.249  -0.056 1.083  H4   DSY 20 
DSY H6   H6   H 0 1 N N N 5.674  12.386 41.214 -1.192 0.040  4.372  H6   DSY 21 
DSY H7   H7   H 0 1 N N N 8.007  13.160 41.125 -3.289 0.053  3.094  H7   DSY 22 
DSY H8   H8   H 0 1 N N N 9.406  12.799 39.131 -3.272 0.020  0.661  H8   DSY 23 
DSY HM11 1HM1 H 0 0 N N N 2.169  11.563 38.930 2.160  1.261  4.783  HM11 DSY 24 
DSY HM12 2HM1 H 0 0 N N N 3.322  12.952 39.011 1.208  2.086  3.527  HM12 DSY 25 
DSY HM13 3HM1 H 0 0 N N N 3.441  11.856 37.680 0.382  1.226  4.848  HM13 DSY 26 
DSY HM21 1HM2 H 0 0 N N N 2.931  9.733  40.518 1.139  -2.070 3.775  HM21 DSY 27 
DSY HM22 2HM2 H 0 0 N N N 4.577  9.145  40.036 2.003  -1.111 5.002  HM22 DSY 28 
DSY HM23 3HM2 H 0 0 N N N 4.455  10.248 41.355 0.227  -1.040 4.905  HM23 DSY 29 
DSY HOS2 2HOS H 0 0 N N N 9.511  9.805  32.829 0.216  1.337  -4.737 HOS2 DSY 30 
# 
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 
DSY C1  C2   DOUB Y N 1  
DSY C1  C8A  SING Y N 2  
DSY C1  H1   SING N N 3  
DSY C2  C3   SING Y N 4  
DSY C2  S    SING N N 5  
DSY C3  C4   DOUB Y N 6  
DSY C3  H3   SING N N 7  
DSY C4  C4A  SING Y N 8  
DSY C4  H4   SING N N 9  
DSY C4A C5   DOUB Y N 10 
DSY C4A C8A  SING Y N 11 
DSY C5  C6   SING Y N 12 
DSY C5  N    SING N N 13 
DSY C6  C7   DOUB Y N 14 
DSY C6  H6   SING N N 15 
DSY C7  C8   SING Y N 16 
DSY C7  H7   SING N N 17 
DSY C8  C8A  DOUB Y N 18 
DSY C8  H8   SING N N 19 
DSY N   CM1  SING N N 20 
DSY N   CM2  SING N N 21 
DSY CM1 HM11 SING N N 22 
DSY CM1 HM12 SING N N 23 
DSY CM1 HM13 SING N N 24 
DSY CM2 HM21 SING N N 25 
DSY CM2 HM22 SING N N 26 
DSY CM2 HM23 SING N N 27 
DSY S   O1S  DOUB N N 28 
DSY S   O2S  SING N N 29 
DSY S   O3S  DOUB N N 30 
DSY O2S HOS2 SING N N 31 
# 
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 
DSY SMILES           ACDLabs              10.04 O=S(=O)(O)c1ccc2c(c1)cccc2N(C)C                                                                    
DSY InChI            InChI                1.02b InChI=1/C12H13NO3S/c1-13(2)12-5-3-4-9-8-10(17(14,15)16)6-7-11(9)12/h3-8H,1-2H3,(H,14,15,16)/f/h14H 
DSY InChIKey         InChI                1.02b VENHBDIMAAXWKI-YHMJCDSICA                                                                          
DSY SMILES_CANONICAL CACTVS               3.341 CN(C)c1cccc2cc(ccc12)[S](O)(=O)=O                                                                  
DSY SMILES           CACTVS               3.341 CN(C)c1cccc2cc(ccc12)[S](O)(=O)=O                                                                  
DSY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc2c1ccc(c2)S(=O)(=O)O                                                                    
DSY SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc2c1ccc(c2)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 
DSY "SYSTEMATIC NAME" ACDLabs              10.04 "5-(dimethylamino)naphthalene-2-sulfonic acid" 
DSY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-dimethylaminonaphthalene-2-sulfonic acid"   
# 
