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 2011-06-04 _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 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" Y3 InChI InChI 1.03 "InChI=1S/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)" Y3 InChIKey InChI 1.03 DACUJXBUANTBKE-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Y3 "Create component" 1999-07-08 EBI Y3 "Modify descriptor" 2011-06-04 RCSB #