data_B3B # _chem_comp.id B3B _chem_comp.name "2-{(E)-[2-(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl}benzaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H13 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-01 _chem_comp.pdbx_modified_date 2014-07-18 _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 307.370 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B3B _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 4LS0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 B3B O8 O8 O 0 1 N N N -34.584 -16.074 5.364 -3.305 -2.537 0.234 O8 B3B 1 B3B C7 C7 C 0 1 N N N -34.643 -17.087 4.672 -3.115 -1.345 0.111 C7 B3B 2 B3B C5 C5 C 0 1 Y N N -34.939 -17.116 3.203 -4.254 -0.425 0.038 C5 B3B 3 B3B C6 C6 C 0 1 Y N N -34.783 -16.023 2.352 -4.041 0.972 0.004 C6 B3B 4 B3B C1 C1 C 0 1 Y N N -35.066 -16.138 0.987 -5.138 1.833 -0.066 C1 B3B 5 B3B C2 C2 C 0 1 Y N N -35.518 -17.346 0.462 -6.417 1.319 -0.101 C2 B3B 6 B3B C3 C3 C 0 1 Y N N -35.684 -18.441 1.304 -6.627 -0.052 -0.068 C3 B3B 7 B3B C4 C4 C 0 1 Y N N -35.385 -18.323 2.659 -5.561 -0.922 -0.005 C4 B3B 8 B3B C9 C9 C 0 1 N N N -34.297 -14.723 2.858 -2.676 1.514 0.044 C9 B3B 9 B3B N10 N10 N 0 1 N N N -33.632 -13.989 2.095 -1.655 0.709 0.001 N10 B3B 10 B3B N11 N11 N 0 1 N N N -33.166 -12.845 2.543 -0.353 1.225 0.039 N11 B3B 11 B3B C12 C12 C 0 1 Y N N -32.652 -11.993 1.641 0.734 0.368 -0.006 C12 B3B 12 B3B N13 N13 N 0 1 Y N N -32.504 -10.679 1.874 1.979 0.733 0.022 N13 B3B 13 B3B C14 C14 C 0 1 Y N N -31.967 -10.025 0.797 2.889 -0.229 -0.030 C14 B3B 14 B3B C15 C15 C 0 1 Y N N -31.698 -10.817 -0.338 2.401 -1.480 -0.107 C15 B3B 15 B3B S16 S16 S 0 1 Y N N -32.148 -12.450 0.061 0.641 -1.388 -0.103 S16 B3B 16 B3B C17 C17 C 0 1 Y N N -31.767 -8.562 0.851 4.344 0.055 -0.006 C17 B3B 17 B3B C18 C18 C 0 1 Y N N -31.994 -7.814 -0.297 5.262 -0.992 -0.070 C18 B3B 18 B3B C19 C19 C 0 1 Y N N -31.834 -6.436 -0.248 6.615 -0.722 -0.048 C19 B3B 19 B3B C20 C20 C 0 1 Y N N -31.467 -5.814 0.941 7.061 0.585 0.038 C20 B3B 20 B3B C21 C21 C 0 1 Y N N -31.262 -6.571 2.091 6.155 1.628 0.101 C21 B3B 21 B3B C22 C22 C 0 1 Y N N -31.426 -7.950 2.049 4.799 1.370 0.074 C22 B3B 22 B3B H1 H1 H 0 1 N N N -34.467 -18.033 5.162 -2.107 -0.962 0.059 H1 B3B 23 B3B H2 H2 H 0 1 N N N -34.933 -15.286 0.337 -4.985 2.902 -0.091 H2 B3B 24 B3B H3 H3 H 0 1 N N N -35.738 -17.432 -0.592 -7.262 1.989 -0.155 H3 B3B 25 B3B H4 H4 H 0 1 N N N -36.044 -19.379 0.908 -7.635 -0.440 -0.097 H4 B3B 26 B3B H5 H5 H 0 1 N N N -35.500 -19.183 3.303 -5.734 -1.988 0.020 H5 B3B 27 B3B H6 H6 H 0 1 N N N -34.512 -14.412 3.870 -2.520 2.581 0.108 H6 B3B 28 B3B H7 H7 H 0 1 N N N -33.193 -12.618 3.516 -0.213 2.183 0.096 H7 B3B 29 B3B H8 H8 H 0 1 N N N -31.290 -10.475 -1.278 2.987 -2.386 -0.157 H8 B3B 30 B3B H9 H9 H 0 1 N N N -32.291 -8.298 -1.216 4.915 -2.013 -0.136 H9 B3B 31 B3B H10 H10 H 0 1 N N N -31.995 -5.844 -1.137 7.327 -1.533 -0.097 H10 B3B 32 B3B H11 H11 H 0 1 N N N -31.341 -4.742 0.972 8.121 0.791 0.055 H11 B3B 33 B3B H12 H12 H 0 1 N N N -30.976 -6.088 3.014 6.509 2.646 0.168 H12 B3B 34 B3B H13 H13 H 0 1 N N N -31.289 -8.541 2.942 4.093 2.185 0.119 H13 B3B 35 # 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 B3B C15 S16 SING Y N 1 B3B C15 C14 DOUB Y N 2 B3B C18 C19 DOUB Y N 3 B3B C18 C17 SING Y N 4 B3B C19 C20 SING Y N 5 B3B S16 C12 SING Y N 6 B3B C2 C1 SING Y N 7 B3B C2 C3 DOUB Y N 8 B3B C14 C17 SING N N 9 B3B C14 N13 SING Y N 10 B3B C17 C22 DOUB Y N 11 B3B C20 C21 DOUB Y N 12 B3B C1 C6 DOUB Y N 13 B3B C3 C4 SING Y N 14 B3B C12 N13 DOUB Y N 15 B3B C12 N11 SING N N 16 B3B C22 C21 SING Y N 17 B3B N10 N11 SING N N 18 B3B N10 C9 DOUB N E 19 B3B C6 C9 SING N N 20 B3B C6 C5 SING Y N 21 B3B C4 C5 DOUB Y N 22 B3B C5 C7 SING N N 23 B3B C7 O8 DOUB N N 24 B3B C7 H1 SING N N 25 B3B C1 H2 SING N N 26 B3B C2 H3 SING N N 27 B3B C3 H4 SING N N 28 B3B C4 H5 SING N N 29 B3B C9 H6 SING N N 30 B3B N11 H7 SING N N 31 B3B C15 H8 SING N N 32 B3B C18 H9 SING N N 33 B3B C19 H10 SING N N 34 B3B C20 H11 SING N N 35 B3B C21 H12 SING N N 36 B3B C22 H13 SING N N 37 # 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 B3B SMILES ACDLabs 12.01 "O=Cc3c(/C=N/Nc1nc(cs1)c2ccccc2)cccc3" B3B InChI InChI 1.03 "InChI=1S/C17H13N3OS/c21-11-15-9-5-4-8-14(15)10-18-20-17-19-16(12-22-17)13-6-2-1-3-7-13/h1-12H,(H,19,20)/b18-10+" B3B InChIKey InChI 1.03 IGARVLMWRSOJOY-VCHYOVAHSA-N B3B SMILES_CANONICAL CACTVS 3.385 "O=Cc1ccccc1/C=N/Nc2scc(n2)c3ccccc3" B3B SMILES CACTVS 3.385 "O=Cc1ccccc1C=NNc2scc(n2)c3ccccc3" B3B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2csc(n2)N/N=C/c3ccccc3C=O" B3B SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2csc(n2)NN=Cc3ccccc3C=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 B3B "SYSTEMATIC NAME" ACDLabs 12.01 "2-{(E)-[2-(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl}benzaldehyde" B3B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzaldehyde" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B3B "Create component" 2013-08-01 PDBJ B3B "Initial release" 2014-07-23 RCSB #