data_ANS
# 
_chem_comp.id                                    ANS 
_chem_comp.name                                  "5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONIC ACID(DANSYL 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                         "DANSYL ACID" 
_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                     ANS 
_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        1A4W 
_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 
ANS C1   C1   C 0 1 Y N N 17.735 -17.178 22.612 -0.597 0.047  -1.282 C1   ANS 1  
ANS C2   C2   C 0 1 Y N N 18.543 -17.350 21.462 -1.958 0.043  -1.232 C2   ANS 2  
ANS C3   C3   C 0 1 Y N N 19.877 -17.046 21.558 -2.630 0.018  -0.012 C3   ANS 3  
ANS C4   C4   C 0 1 Y N N 20.401 -16.566 22.766 -1.946 0.002  1.164  C4   ANS 4  
ANS C4A  C4A  C 0 1 Y N N 19.613 -16.358 23.893 -0.542 0.010  1.152  C4A  ANS 5  
ANS C5   C5   C 0 1 Y N N 20.084 -15.791 25.046 0.199  0.005  2.352  C5   ANS 6  
ANS C6   C6   C 0 1 Y N N 19.241 -15.568 26.114 1.577  0.012  2.296  C6   ANS 7  
ANS C7   C7   C 0 1 Y N N 17.893 -15.971 26.028 2.238  0.031  1.072  C7   ANS 8  
ANS C8   C8   C 0 1 Y N N 17.370 -16.510 24.879 1.547  0.043  -0.101 C8   ANS 9  
ANS C8A  C8A  C 0 1 Y N N 18.205 -16.689 23.809 0.142  0.035  -0.087 C8A  ANS 10 
ANS N    N    N 0 1 N N N 21.383 -15.285 25.104 -0.452 -0.013 3.583  N    ANS 11 
ANS CM1  CM1  C 0 1 N N N 21.898 -14.217 24.214 -0.023 -1.238 4.270  CM1  ANS 12 
ANS CM2  CM2  C 0 1 N N N 22.635 -16.213 25.496 0.078  1.114  4.360  CM2  ANS 13 
ANS S    S    S 0 1 N N N 15.909 -17.581 22.417 0.231  0.078  -2.836 S    ANS 14 
ANS O1S  O1S  O 0 1 N N N 15.988 -18.013 21.010 -0.757 0.434  -3.794 O1S  ANS 15 
ANS O2S  O2S  O 0 1 N N N 14.998 -18.191 23.402 1.447  0.777  -2.611 O2S  ANS 16 
ANS O3S  O3S  O 0 1 N Y N 14.893 -15.970 22.485 0.631  -1.351 -3.168 O3S  ANS 17 
ANS H2   H2   H 0 1 N N N 18.138 -17.716 20.503 -2.524 0.055  -2.151 H2   ANS 18 
ANS H3   H3   H 0 1 N N N 20.521 -17.186 20.673 -3.710 0.012  0.000  H3   ANS 19 
ANS H4   H4   H 0 1 N N N 21.479 -16.342 22.832 -2.480 -0.017 2.103  H4   ANS 20 
ANS H6   H6   H 0 1 N N N 19.637 -15.077 27.018 2.149  0.004  3.212  H6   ANS 21 
ANS H7   H7   H 0 1 N N N 17.220 -15.860 26.894 3.318  0.037  1.051  H7   ANS 22 
ANS H8   H8   H 0 1 N N N 16.305 -16.792 24.817 2.078  0.058  -1.041 H8   ANS 23 
ANS HM11 1HM1 H 0 0 N N N 22.936 -13.812 24.260 -0.509 -1.298 5.244  HM11 ANS 24 
ANS HM12 2HM1 H 0 0 N N N 21.724 -14.553 23.165 -0.298 -2.106 3.672  HM12 ANS 25 
ANS HM13 3HM1 H 0 0 N N N 21.204 -13.349 24.309 1.058  -1.219 4.405  HM13 ANS 26 
ANS HM21 1HM2 H 0 0 N N N 23.673 -15.808 25.542 -0.216 2.051  3.887  HM21 ANS 27 
ANS HM22 2HM2 H 0 0 N N N 22.410 -16.692 26.477 -0.321 1.078  5.373  HM22 ANS 28 
ANS HM23 3HM2 H 0 0 N N N 22.640 -17.088 24.806 1.165  1.051  4.395  HM23 ANS 29 
ANS HOS3 3HOS H 0 0 N N N 13.970 -16.173 22.386 1.084  -1.324 -4.021 HOS3 ANS 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 
ANS C1  C2   DOUB Y N 1  
ANS C1  C8A  SING Y N 2  
ANS C1  S    SING N N 3  
ANS C2  C3   SING Y N 4  
ANS C2  H2   SING N N 5  
ANS C3  C4   DOUB Y N 6  
ANS C3  H3   SING N N 7  
ANS C4  C4A  SING Y N 8  
ANS C4  H4   SING N N 9  
ANS C4A C5   DOUB Y N 10 
ANS C4A C8A  SING Y N 11 
ANS C5  C6   SING Y N 12 
ANS C5  N    SING N N 13 
ANS C6  C7   DOUB Y N 14 
ANS C6  H6   SING N N 15 
ANS C7  C8   SING Y N 16 
ANS C7  H7   SING N N 17 
ANS C8  C8A  DOUB Y N 18 
ANS C8  H8   SING N N 19 
ANS N   CM1  SING N N 20 
ANS N   CM2  SING N N 21 
ANS CM1 HM11 SING N N 22 
ANS CM1 HM12 SING N N 23 
ANS CM1 HM13 SING N N 24 
ANS CM2 HM21 SING N N 25 
ANS CM2 HM22 SING N N 26 
ANS CM2 HM23 SING N N 27 
ANS S   O1S  DOUB N N 28 
ANS S   O2S  DOUB N N 29 
ANS S   O3S  SING N N 30 
ANS O3S HOS3 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 
ANS SMILES           ACDLabs              10.04 O=S(=O)(O)c1cccc2c1cccc2N(C)C                                                                       
ANS InChI            InChI                1.02b InChI=1/C12H13NO3S/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)17(14,15)16/h3-8H,1-2H3,(H,14,15,16)/f/h14H 
ANS InChIKey         InChI                1.02b BBEQQKBWUHCIOU-YHMJCDSICA                                                                           
ANS SMILES_CANONICAL CACTVS               3.341 CN(C)c1cccc2c1cccc2[S](O)(=O)=O                                                                     
ANS SMILES           CACTVS               3.341 CN(C)c1cccc2c1cccc2[S](O)(=O)=O                                                                     
ANS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc2c1cccc2S(=O)(=O)O                                                                       
ANS SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc2c1cccc2S(=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 
ANS "SYSTEMATIC NAME" ACDLabs              10.04 "5-(dimethylamino)naphthalene-1-sulfonic acid" 
ANS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-dimethylaminonaphthalene-1-sulfonic acid"   
# 
