data_3RY # _chem_comp.id 3RY _chem_comp.name "2-{[5-(naphthalen-1-ylmethyl)-4-oxo-4H-1lambda~4~,3-thiazol-2-yl]amino}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H16 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-15 _chem_comp.pdbx_modified_date 2015-11-06 _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 376.428 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3RY _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 4RKA _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 3RY O8 O8 O 0 1 N N N -3.134 37.714 -5.193 6.085 2.380 -0.205 O8 3RY 1 3RY C7 C7 C 0 1 N N N -2.376 38.584 -4.640 4.882 1.799 -0.032 C7 3RY 2 3RY O1 O1 O 0 1 N N N -1.493 39.264 -5.221 3.962 2.435 0.442 O1 3RY 3 3RY C5 C5 C 0 1 Y N N -2.527 38.874 -3.190 4.681 0.391 -0.419 C5 3RY 4 3RY C4 C4 C 0 1 Y N N -3.458 38.151 -2.487 3.427 -0.217 -0.249 C4 3RY 5 3RY C3 C3 C 0 1 Y N N -3.598 38.450 -1.127 3.250 -1.544 -0.618 C3 3RY 6 3RY C2 C2 C 0 1 Y N N -2.833 39.405 -0.496 4.305 -2.260 -1.148 C2 3RY 7 3RY C1 C1 C 0 1 Y N N -1.914 40.116 -1.229 5.544 -1.664 -1.318 C1 3RY 8 3RY C6 C6 C 0 1 Y N N -1.733 39.862 -2.583 5.736 -0.345 -0.963 C6 3RY 9 3RY N11 N11 N 0 1 N N N -4.261 37.195 -3.163 2.367 0.506 0.286 N11 3RY 10 3RY C13 C13 C 0 1 N N N -4.817 36.132 -2.519 1.203 -0.124 0.598 C13 3RY 11 3RY N14 N14 N 0 1 N N N -4.564 35.993 -1.235 0.949 -1.408 0.553 N14 3RY 12 3RY C15 C15 C 0 1 N N N -5.138 34.917 -0.754 -0.281 -1.752 0.915 C15 3RY 13 3RY S17 S17 S 0 1 N N N -5.796 34.880 -3.194 -0.310 0.607 1.166 S17 3RY 14 3RY O18 O18 O 0 1 N N N -5.024 34.581 0.483 -0.647 -2.917 0.918 O18 3RY 15 3RY C16 C16 C 0 1 N N N -5.929 34.100 -1.626 -1.136 -0.715 1.293 C16 3RY 16 3RY C19 C19 C 0 1 N N N -6.488 32.848 -1.042 -2.569 -0.845 1.743 C19 3RY 17 3RY C21 C21 C 0 1 Y N N -7.440 32.057 -1.775 -3.477 -0.816 0.542 C21 3RY 18 3RY C22 C22 C 0 1 Y N N -7.333 31.868 -3.145 -3.849 -1.977 -0.063 C22 3RY 19 3RY C23 C23 C 0 1 Y N N -8.342 31.207 -3.863 -4.694 -1.971 -1.171 C23 3RY 20 3RY C24 C24 C 0 1 Y N N -9.507 30.804 -3.210 -5.171 -0.803 -1.682 C24 3RY 21 3RY C25 C25 C 0 1 Y N N -9.637 31.060 -1.852 -4.809 0.416 -1.085 C25 3RY 22 3RY C26 C26 C 0 1 Y N N -8.613 31.710 -1.133 -3.950 0.410 0.043 C26 3RY 23 3RY C39 C39 C 0 1 Y N N -10.812 30.661 -1.240 -5.282 1.642 -1.584 C39 3RY 24 3RY C38 C38 C 0 1 Y N N -10.976 30.895 0.114 -4.910 2.803 -0.979 C38 3RY 25 3RY C37 C37 C 0 1 Y N N -9.964 31.536 0.831 -4.066 2.797 0.130 C37 3RY 26 3RY C36 C36 C 0 1 Y N N -8.768 31.940 0.229 -3.592 1.629 0.643 C36 3RY 27 3RY H1 H1 H 0 1 N N N -2.929 37.657 -6.119 6.169 3.305 0.064 H1 3RY 28 3RY H2 H2 H 0 1 N N N -4.335 37.911 -0.550 2.288 -2.017 -0.490 H2 3RY 29 3RY H3 H3 H 0 1 N N N -2.954 39.593 0.561 4.163 -3.293 -1.433 H3 3RY 30 3RY H4 H4 H 0 1 N N N -1.325 40.882 -0.747 6.362 -2.233 -1.733 H4 3RY 31 3RY H5 H5 H 0 1 N N N -1.000 40.411 -3.155 6.703 0.116 -1.101 H5 3RY 32 3RY H6 H6 H 0 1 N N N -4.423 37.306 -4.143 2.458 1.460 0.436 H6 3RY 33 3RY H7 H7 H 0 1 N N N -6.976 33.132 -0.098 -2.698 -1.788 2.275 H7 3RY 34 3RY H8 H8 H 0 1 N N N -5.632 32.191 -0.829 -2.817 -0.017 2.407 H8 3RY 35 3RY H9 H9 H 0 1 N N N -6.461 32.235 -3.667 -3.485 -2.918 0.323 H9 3RY 36 3RY H10 H10 H 0 1 N N N -8.217 31.011 -4.918 -4.973 -2.907 -1.633 H10 3RY 37 3RY H11 H11 H 0 1 N N N -10.294 30.301 -3.752 -5.824 -0.813 -2.542 H11 3RY 38 3RY H12 H12 H 0 1 N N N -11.589 30.174 -1.810 -5.936 1.662 -2.442 H12 3RY 39 3RY H13 H13 H 0 1 N N N -11.882 30.584 0.613 -5.274 3.744 -1.364 H13 3RY 40 3RY H14 H14 H 0 1 N N N -10.109 31.726 1.884 -3.786 3.733 0.590 H14 3RY 41 3RY H15 H15 H 0 1 N N N -7.988 32.416 0.805 -2.942 1.639 1.506 H15 3RY 42 3RY H16 H16 H 0 1 N N N -6.930 35.298 -3.672 -0.034 0.919 2.445 H16 3RY 43 # 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 3RY O1 C7 DOUB N N 1 3RY O8 C7 SING N N 2 3RY C7 C5 SING N N 3 3RY C23 C24 DOUB Y N 4 3RY C23 C22 SING Y N 5 3RY C24 C25 SING Y N 6 3RY S17 C13 SING N N 7 3RY S17 C16 DOUB N N 8 3RY C5 C6 DOUB Y N 9 3RY C5 C4 SING Y N 10 3RY N11 C13 SING N N 11 3RY N11 C4 SING N N 12 3RY C22 C21 DOUB Y N 13 3RY C6 C1 SING Y N 14 3RY C13 N14 DOUB N N 15 3RY C4 C3 DOUB Y N 16 3RY C25 C39 DOUB Y N 17 3RY C25 C26 SING Y N 18 3RY C21 C26 SING Y N 19 3RY C21 C19 SING N N 20 3RY C16 C19 SING N N 21 3RY C16 C15 SING N N 22 3RY C39 C38 SING Y N 23 3RY N14 C15 SING N N 24 3RY C1 C2 DOUB Y N 25 3RY C26 C36 DOUB Y N 26 3RY C3 C2 SING Y N 27 3RY C15 O18 DOUB N N 28 3RY C38 C37 DOUB Y N 29 3RY C36 C37 SING Y N 30 3RY O8 H1 SING N N 31 3RY C3 H2 SING N N 32 3RY C2 H3 SING N N 33 3RY C1 H4 SING N N 34 3RY C6 H5 SING N N 35 3RY N11 H6 SING N N 36 3RY C19 H7 SING N N 37 3RY C19 H8 SING N N 38 3RY C22 H9 SING N N 39 3RY C23 H10 SING N N 40 3RY C24 H11 SING N N 41 3RY C39 H12 SING N N 42 3RY C38 H13 SING N N 43 3RY C37 H14 SING N N 44 3RY C36 H15 SING N N 45 3RY S17 H16 SING N N 46 # 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 3RY SMILES ACDLabs 12.01 "O=C(O)c1ccccc1NC2=NC(=O)C(=S2)Cc3cccc4c3cccc4" 3RY InChI InChI 1.03 "InChI=1S/C21H16N2O3S/c24-19-18(12-14-8-5-7-13-6-1-2-9-15(13)14)27-21(23-19)22-17-11-4-3-10-16(17)20(25)26/h1-11,27H,12H2,(H,25,26)(H,22,23,24)" 3RY InChIKey InChI 1.03 LOJPZHDHFDLIRT-UHFFFAOYSA-N 3RY SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccccc1NC2=NC(=O)C(=[SH]2)Cc3cccc4ccccc34" 3RY SMILES CACTVS 3.385 "OC(=O)c1ccccc1NC2=NC(=O)C(=[SH]2)Cc3cccc4ccccc34" 3RY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)cccc2CC3=SC(=NC3=O)Nc4ccccc4C(=O)O" 3RY SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)cccc2CC3=SC(=NC3=O)Nc4ccccc4C(=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 3RY "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[5-(naphthalen-1-ylmethyl)-4-oxo-4H-1lambda~4~,3-thiazol-2-yl]amino}benzoic acid" 3RY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[[5-(naphthalen-1-ylmethyl)-4-oxidanylidene-1,3-thiazol-2-yl]amino]benzoic 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 3RY "Create component" 2014-10-15 RCSB 3RY "Initial release" 2015-11-11 RCSB #