data_Y3
# 
_chem_comp.id                                    Y3 
_chem_comp.name                                  "4-ACETYLAMINO-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H11 N O8 S2" 
_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                        361.348 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y3 
_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        1A5V 
_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 
Y3 C1   C1   C 0 1 Y N N 37.255 26.602 58.565 1.758  -0.167 -1.202 C1   Y3 1  
Y3 C2   C2   C 0 1 Y N N 36.765 25.398 58.114 1.305  -0.120 -2.501 C2   Y3 2  
Y3 C3   C3   C 0 1 Y N N 37.634 24.372 57.815 -0.057 -0.058 -2.778 C3   Y3 3  
Y3 C4   C4   C 0 1 Y N N 38.999 24.556 57.928 -0.977 -0.044 -1.775 C4   Y3 4  
Y3 C5   C5   C 0 1 Y N N 39.493 25.768 58.365 -0.555 -0.091 -0.435 C5   Y3 5  
Y3 C6   C6   C 0 1 Y N N 38.625 26.800 58.682 0.829  -0.147 -0.143 C6   Y3 6  
Y3 C7   C7   C 0 1 Y N N 39.129 28.021 59.111 1.251  -0.201 1.200  C7   Y3 7  
Y3 C8   C8   C 0 1 Y N N 40.505 28.192 59.222 0.309  -0.186 2.207  C8   Y3 8  
Y3 C9   C9   C 0 1 Y N N 41.366 27.150 58.909 -1.048 -0.125 1.909  C9   Y3 9  
Y3 C10  C10  C 0 1 Y N N 40.858 25.942 58.482 -1.483 -0.078 0.619  C10  Y3 10 
Y3 S11  S11  S 0 1 N N N 36.984 22.788 57.287 -0.600 0.000  -4.453 S11  Y3 11 
Y3 O12  O12  O 0 1 N N N 36.270 22.207 58.379 0.459  -0.550 -5.222 O12  Y3 12 
Y3 O13  O13  O 0 1 N N N 38.065 21.929 56.913 -1.940 -0.472 -4.442 O13  Y3 13 
Y3 O14  O14  O 0 1 N N N 36.106 22.984 56.174 -0.682 1.466  -4.853 O14  Y3 14 
Y3 N15  N15  N 0 1 N N N 38.281 29.012 59.414 2.611  -0.262 1.509  N15  Y3 15 
Y3 C16  C16  C 0 1 N N N 38.606 30.304 59.444 3.054  0.195  2.696  C16  Y3 16 
Y3 O17  O17  O 0 1 N N N 39.733 30.730 59.198 2.290  0.757  3.452  O17  Y3 17 
Y3 C18  C18  C 0 1 N N N 37.479 31.265 59.813 4.498  0.010  3.085  C18  Y3 18 
Y3 S19  S19  S 0 1 N N N 43.154 27.344 59.048 -2.223 -0.108 3.221  S19  Y3 19 
Y3 O20  O20  O 0 1 N N N 43.781 26.268 58.356 -3.441 -0.573 2.655  O20  Y3 20 
Y3 O21  O21  O 0 1 N N N 43.528 27.310 60.418 -1.562 -0.687 4.339  O21  Y3 21 
Y3 O22  O22  O 0 1 N N N 43.562 28.597 58.491 -2.468 1.346  3.594  O22  Y3 22 
Y3 O23  O23  O 0 1 N N N 36.378 27.600 58.885 3.090  -0.227 -0.943 O23  Y3 23 
Y3 H2   H2   H 0 1 N N N 35.678 25.255 57.992 2.015  -0.131 -3.315 H2   Y3 24 
Y3 H4   H4   H 0 1 N N N 39.692 23.737 57.670 -2.031 0.002  -2.008 H4   Y3 25 
Y3 H8   H8   H 0 1 N N N 40.915 29.158 59.559 0.629  -0.223 3.237  H8   Y3 26 
Y3 H10  H10  H 0 1 N N N 41.543 25.114 58.233 -2.541 -0.031 0.408  H10  Y3 27 
Y3 HO4  HO4  H 0 1 N N N 35.761 22.144 55.894 -0.980 1.489  -5.773 HO4  Y3 28 
Y3 HN5  HN5  H 0 1 N N N 37.317 28.764 59.638 3.238  -0.635 0.869  HN5  Y3 29 
Y3 H181 1H18 H 0 0 N N N 37.750 32.346 59.838 4.667  0.441  4.071  H181 Y3 30 
Y3 H182 2H18 H 0 0 N N N 36.609 31.108 59.133 4.734  -1.053 3.109  H182 Y3 31 
Y3 H183 3H18 H 0 0 N N N 37.027 30.964 60.787 5.137  0.507  2.356  H183 Y3 32 
Y3 HO2  HO2  H 0 1 N N N 44.503 28.699 58.564 -3.114 1.345  4.314  HO2  Y3 33 
Y3 HO3  HO3  H 0 1 N N N 36.716 28.431 59.196 3.401  0.685  -0.869 HO3  Y3 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 
Y3 C1  C2   DOUB Y N 1  
Y3 C1  C6   SING Y N 2  
Y3 C1  O23  SING N N 3  
Y3 C2  C3   SING Y N 4  
Y3 C2  H2   SING N N 5  
Y3 C3  C4   DOUB Y N 6  
Y3 C3  S11  SING N N 7  
Y3 C4  C5   SING Y N 8  
Y3 C4  H4   SING N N 9  
Y3 C5  C6   DOUB Y N 10 
Y3 C5  C10  SING Y N 11 
Y3 C6  C7   SING Y N 12 
Y3 C7  C8   DOUB Y N 13 
Y3 C7  N15  SING N N 14 
Y3 C8  C9   SING Y N 15 
Y3 C8  H8   SING N N 16 
Y3 C9  C10  DOUB Y N 17 
Y3 C9  S19  SING N N 18 
Y3 C10 H10  SING N N 19 
Y3 S11 O12  DOUB N N 20 
Y3 S11 O13  DOUB N N 21 
Y3 S11 O14  SING N N 22 
Y3 O14 HO4  SING N N 23 
Y3 N15 C16  SING N N 24 
Y3 N15 HN5  SING N N 25 
Y3 C16 O17  DOUB N N 26 
Y3 C16 C18  SING N N 27 
Y3 C18 H181 SING N N 28 
Y3 C18 H182 SING N N 29 
Y3 C18 H183 SING N N 30 
Y3 S19 O20  DOUB N N 31 
Y3 S19 O21  DOUB N N 32 
Y3 S19 O22  SING N N 33 
Y3 O22 HO2  SING N N 34 
Y3 O23 HO3  SING N N 35 
# 
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 
Y3 SMILES           ACDLabs              10.04 O=S(=O)(O)c1cc(NC(=O)C)c2c(c1)cc(cc2O)S(=O)(=O)O                                                                                                  
Y3 InChI            InChI                1.02b InChI=1/C12H11NO8S2/c1-6(14)13-10-4-8(22(16,17)18)2-7-3-9(23(19,20)21)5-11(15)12(7)10/h2-5,15H,1H3,(H,13,14)(H,16,17,18)(H,19,20,21)/f/h13,16,19H 
Y3 InChIKey         InChI                1.02b DACUJXBUANTBKE-DONVLVOMCN                                                                                                                         
Y3 SMILES_CANONICAL CACTVS               3.341 CC(=O)Nc1cc(cc2cc(cc(O)c12)[S](O)(=O)=O)[S](O)(=O)=O                                                                                              
Y3 SMILES           CACTVS               3.341 CC(=O)Nc1cc(cc2cc(cc(O)c12)[S](O)(=O)=O)[S](O)(=O)=O                                                                                              
Y3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)Nc1cc(cc2c1c(cc(c2)S(=O)(=O)O)O)S(=O)(=O)O                                                                                                  
Y3 SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)Nc1cc(cc2c1c(cc(c2)S(=O)(=O)O)O)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 
Y3 "SYSTEMATIC NAME" ACDLabs              10.04 "4-(acetylamino)-5-hydroxynaphthalene-2,7-disulfonic acid" 
Y3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-acetamido-5-hydroxy-naphthalene-2,7-disulfonic acid"    
# 
