data_H0Y # _chem_comp.id H0Y _chem_comp.name "6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H18 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-04 _chem_comp.pdbx_modified_date 2014-09-05 _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 414.480 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H0Y _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3ZLN _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 H0Y O82 O82 O 0 1 N N N -22.855 -17.881 10.761 -0.959 3.677 0.125 O82 H0Y 1 H0Y C28 C28 C 0 1 N N N -22.924 -17.574 11.980 -2.267 3.997 0.108 C28 H0Y 2 H0Y O81 O81 O 0 1 N N N -23.579 -18.267 12.789 -2.607 5.163 0.131 O81 H0Y 3 H0Y C24 C24 C 0 1 Y N N -22.241 -16.322 12.471 -3.290 2.928 0.060 C24 H0Y 4 H0Y N23 N23 N 0 1 Y N N -21.314 -15.723 11.706 -2.911 1.657 0.034 N23 H0Y 5 H0Y C25 C25 C 0 1 Y N N -22.578 -15.770 13.705 -4.642 3.267 0.047 C25 H0Y 6 H0Y C26 C26 C 0 1 Y N N -21.948 -14.600 14.114 -5.593 2.259 0.002 C26 H0Y 7 H0Y C27 C27 C 0 1 Y N N -20.998 -14.006 13.293 -5.163 0.944 -0.029 C27 H0Y 8 H0Y C22 C22 C 0 1 Y N N -20.705 -14.582 12.062 -3.794 0.673 -0.009 C22 H0Y 9 H0Y C19 C19 C 0 1 Y N N -19.737 -14.045 11.212 -3.323 -0.734 -0.037 C19 H0Y 10 H0Y C20 C20 C 0 1 Y N N -19.708 -14.402 9.869 -4.238 -1.776 -0.188 C20 H0Y 11 H0Y C21 C21 C 0 1 Y N N -18.712 -13.884 9.034 -3.805 -3.086 -0.212 C21 H0Y 12 H0Y C16 C16 C 0 1 Y N N -17.737 -13.021 9.535 -2.458 -3.384 -0.089 C16 H0Y 13 H0Y C15 C15 C 0 1 N N N -16.655 -12.465 8.624 -2.025 -4.824 -0.113 C15 H0Y 14 H0Y C14 C14 C 0 1 N N N -15.376 -12.242 9.415 -0.560 -4.956 -0.522 C14 H0Y 15 H0Y C13 C13 C 0 1 N N N -15.630 -11.204 10.500 0.306 -4.091 0.403 C13 H0Y 16 H0Y C18 C18 C 0 1 Y N N -18.753 -13.189 11.708 -1.967 -1.020 0.081 C18 H0Y 17 H0Y C17 C17 C 0 1 Y N N -17.758 -12.675 10.878 -1.536 -2.346 0.058 C17 H0Y 18 H0Y C12 C12 C 0 1 N N N -16.695 -11.754 11.423 -0.093 -2.648 0.178 C12 H0Y 19 H0Y N11 N11 N 0 1 N N N -16.689 -11.380 12.632 0.799 -1.709 0.094 N11 H0Y 20 H0Y N10 N10 N 0 1 N N N -15.775 -10.551 13.119 2.159 -2.023 0.211 N10 H0Y 21 H0Y C8 C8 C 0 1 Y N N -16.131 -9.712 14.136 3.108 -1.024 0.121 C8 H0Y 22 H0Y S9 S9 S 0 1 Y N N -17.786 -9.524 14.680 4.844 -1.274 0.250 S9 H0Y 23 H0Y C4 C4 C 0 1 Y N N -17.104 -8.411 15.769 5.122 0.451 0.020 C4 H0Y 24 H0Y C3 C3 C 0 1 Y N N -17.882 -7.733 16.697 6.301 1.191 -0.022 C3 H0Y 25 H0Y C2 C2 C 0 1 Y N N -17.292 -6.826 17.575 6.257 2.554 -0.217 C2 H0Y 26 H0Y N7 N7 N 0 1 Y N N -15.192 -8.954 14.738 2.848 0.223 -0.074 N7 H0Y 27 H0Y C5 C5 C 0 1 Y N N -15.731 -8.183 15.723 3.884 1.082 -0.135 C5 H0Y 28 H0Y C6 C6 C 0 1 Y N N -15.143 -7.275 16.609 3.864 2.479 -0.335 C6 H0Y 29 H0Y C1 C1 C 0 1 Y N N -15.921 -6.593 17.534 5.035 3.192 -0.373 C1 H0Y 30 H0Y H82 H82 H 0 1 N N N -23.357 -18.672 10.604 -0.328 4.410 0.156 H82 H0Y 31 H0Y H25 H25 H 0 1 N N N -23.317 -16.244 14.334 -4.945 4.304 0.073 H25 H0Y 32 H0Y H26 H26 H 0 1 N N N -22.196 -14.155 15.066 -6.647 2.495 -0.007 H26 H0Y 33 H0Y H27 H27 H 0 1 N N N -20.492 -13.105 13.608 -5.879 0.136 -0.064 H27 H0Y 34 H0Y H20 H20 H 0 1 N N N -20.452 -15.077 9.471 -5.291 -1.557 -0.285 H20 H0Y 35 H0Y H18 H18 H 0 1 N N N -18.762 -12.920 12.754 -1.252 -0.219 0.193 H18 H0Y 36 H0Y H21 H21 H 0 1 N N N -18.698 -14.156 7.989 -4.522 -3.885 -0.328 H21 H0Y 37 H0Y H151 H151 H 0 0 N N N -16.461 -13.179 7.810 -2.158 -5.254 0.880 H151 H0Y 38 H0Y H152 H152 H 0 0 N N N -16.992 -11.508 8.199 -2.644 -5.372 -0.823 H152 H0Y 39 H0Y H141 H141 H 0 0 N N N -15.061 -13.188 9.878 -0.252 -5.998 -0.440 H141 H0Y 40 H0Y H142 H142 H 0 0 N N N -14.585 -11.883 8.741 -0.439 -4.621 -1.552 H142 H0Y 41 H0Y H131 H131 H 0 0 N N N -14.704 -11.018 11.065 0.129 -4.368 1.443 H131 H0Y 42 H0Y H132 H132 H 0 0 N N N -15.977 -10.264 10.046 1.360 -4.227 0.158 H132 H0Y 43 H0Y H10 H10 H 0 1 N N N -14.846 -10.541 12.750 2.434 -2.941 0.356 H10 H0Y 44 H0Y H3 H3 H 0 1 N N N -18.947 -7.909 16.739 7.253 0.696 0.100 H3 H0Y 45 H0Y H2 H2 H 0 1 N N N -17.904 -6.300 18.293 7.173 3.125 -0.249 H2 H0Y 46 H0Y H1 H1 H 0 1 N N N -15.467 -5.889 18.215 5.005 4.261 -0.526 H1 H0Y 47 H0Y H6 H6 H 0 1 N N N -14.077 -7.103 16.573 2.920 2.989 -0.458 H6 H0Y 48 # 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 H0Y O82 C28 SING N N 1 H0Y C28 O81 DOUB N N 2 H0Y C28 C24 SING N N 3 H0Y C24 N23 DOUB Y N 4 H0Y C24 C25 SING Y N 5 H0Y N23 C22 SING Y N 6 H0Y C25 C26 DOUB Y N 7 H0Y C26 C27 SING Y N 8 H0Y C27 C22 DOUB Y N 9 H0Y C22 C19 SING N N 10 H0Y C19 C20 SING Y N 11 H0Y C19 C18 DOUB Y N 12 H0Y C20 C21 DOUB Y N 13 H0Y C21 C16 SING Y N 14 H0Y C16 C15 SING N N 15 H0Y C16 C17 DOUB Y N 16 H0Y C15 C14 SING N N 17 H0Y C14 C13 SING N N 18 H0Y C13 C12 SING N N 19 H0Y C18 C17 SING Y N 20 H0Y C17 C12 SING N N 21 H0Y C12 N11 DOUB N E 22 H0Y N11 N10 SING N N 23 H0Y N10 C8 SING N N 24 H0Y C8 S9 SING Y N 25 H0Y C8 N7 DOUB Y N 26 H0Y S9 C4 SING Y N 27 H0Y C4 C3 SING Y N 28 H0Y C4 C5 DOUB Y N 29 H0Y C3 C2 DOUB Y N 30 H0Y C2 C1 SING Y N 31 H0Y N7 C5 SING Y N 32 H0Y C5 C6 SING Y N 33 H0Y C6 C1 DOUB Y N 34 H0Y O82 H82 SING N N 35 H0Y C25 H25 SING N N 36 H0Y C26 H26 SING N N 37 H0Y C27 H27 SING N N 38 H0Y C20 H20 SING N N 39 H0Y C18 H18 SING N N 40 H0Y C21 H21 SING N N 41 H0Y C15 H151 SING N N 42 H0Y C15 H152 SING N N 43 H0Y C14 H141 SING N N 44 H0Y C14 H142 SING N N 45 H0Y C13 H131 SING N N 46 H0Y C13 H132 SING N N 47 H0Y N10 H10 SING N N 48 H0Y C3 H3 SING N N 49 H0Y C2 H2 SING N N 50 H0Y C1 H1 SING N N 51 H0Y C6 H6 SING N N 52 # 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 H0Y SMILES ACDLabs 12.01 "O=C(O)c1nc(ccc1)c2ccc5c(c2)/C(=N/Nc3nc4ccccc4s3)CCC5" H0Y InChI InChI 1.03 "InChI=1S/C23H18N4O2S/c28-22(29)20-9-4-7-17(24-20)15-12-11-14-5-3-8-18(16(14)13-15)26-27-23-25-19-6-1-2-10-21(19)30-23/h1-2,4,6-7,9-13H,3,5,8H2,(H,25,27)(H,28,29)/b26-18+" H0Y InChIKey InChI 1.03 ZGERKAMDOWOUTN-NLRVBDNBSA-N H0Y SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(n1)c2ccc3CCC\C(=N/Nc4sc5ccccc5n4)c3c2" H0Y SMILES CACTVS 3.385 "OC(=O)c1cccc(n1)c2ccc3CCCC(=NNc4sc5ccccc5n4)c3c2" H0Y SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)nc(s2)N/N=C/3\CCCc4c3cc(cc4)c5cccc(n5)C(=O)O" H0Y SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)nc(s2)NN=C3CCCc4c3cc(cc4)c5cccc(n5)C(=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 H0Y "SYSTEMATIC NAME" ACDLabs 12.01 "6-{(8E)-8-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]-5,6,7,8-tetrahydronaphthalen-2-yl}pyridine-2-carboxylic acid" H0Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic 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 H0Y "Create component" 2013-02-04 EBI H0Y "Initial release" 2013-04-24 RCSB H0Y "Modify descriptor" 2014-09-05 RCSB #