data_3LD # _chem_comp.id 3LD _chem_comp.name "3-hydroxy-6-(2-phenylethyl)pyridazin-4(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-24 _chem_comp.pdbx_modified_date 2013-05-24 _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 216.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3LD _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 3W4K _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 3LD C4 C4 C 0 1 Y N N 25.751 65.434 16.142 3.290 1.207 0.279 C4 3LD 1 3LD C5 C5 C 0 1 Y N N 27.054 65.377 18.164 3.389 -1.182 0.160 C5 3LD 2 3LD C6 C6 C 0 1 Y N N 26.928 65.188 16.807 2.661 -0.022 0.349 C6 3LD 3 3LD C7 C7 C 0 1 N N N 30.064 66.910 16.933 -1.792 1.004 -0.327 C7 3LD 4 3LD C8 C8 C 0 1 N N N 29.336 66.924 15.822 -1.068 -0.139 -0.410 C8 3LD 5 3LD C10 C10 C 0 1 N N N 29.965 69.383 16.464 -3.779 -0.399 0.106 C10 3LD 6 3LD C1 C1 C 0 1 Y N N 24.832 66.073 18.292 5.374 0.116 -0.166 C1 3LD 7 3LD C2 C2 C 0 1 Y N N 24.723 65.886 16.924 4.646 1.276 0.022 C2 3LD 8 3LD C3 C3 C 0 1 Y N N 26.014 65.818 18.941 4.745 -1.113 -0.098 C3 3LD 9 3LD C9 C9 C 0 1 N N N 30.438 68.256 17.328 -3.175 0.925 -0.064 C9 3LD 10 3LD C11 C11 C 0 1 N N N 28.120 64.700 16.069 1.183 -0.098 0.630 C11 3LD 11 3LD C12 C12 C 0 1 N N N 28.834 65.692 15.159 0.410 -0.064 -0.691 C12 3LD 12 3LD N13 N13 N 0 1 N N N 29.275 69.322 15.405 -3.018 -1.461 0.019 N13 3LD 13 3LD N14 N14 N 0 1 N N N 28.966 68.040 15.111 -1.651 -1.339 -0.244 N14 3LD 14 3LD O15 O15 O 0 1 N N N 31.133 68.528 18.294 -3.854 1.938 0.021 O15 3LD 15 3LD O16 O16 O 0 1 N N N 30.352 70.572 16.917 -5.107 -0.522 0.361 O16 3LD 16 3LD H1 H1 H 0 1 N N N 25.645 65.282 15.078 2.720 2.114 0.422 H1 3LD 17 3LD H2 H2 H 0 1 N N N 28.005 65.171 18.633 2.898 -2.142 0.214 H2 3LD 18 3LD H3 H3 H 0 1 N N N 30.341 66.016 17.471 -1.314 1.964 -0.457 H3 3LD 19 3LD H4 H4 H 0 1 N N N 23.978 66.423 18.854 6.434 0.170 -0.368 H4 3LD 20 3LD H5 H5 H 0 1 N N N 23.778 66.108 16.450 5.137 2.237 -0.032 H5 3LD 21 3LD H6 H6 H 0 1 N N N 26.119 65.957 20.007 5.314 -2.019 -0.246 H6 3LD 22 3LD H7 H7 H 0 1 N N N 27.799 63.852 15.446 0.960 -1.025 1.157 H7 3LD 23 3LD H8 H8 H 0 1 N N N 28.850 64.351 16.814 0.886 0.751 1.246 H8 3LD 24 3LD H9 H9 H 0 1 N N N 28.130 65.995 14.370 0.707 -0.912 -1.307 H9 3LD 25 3LD H10 H10 H 0 1 N N N 29.694 65.177 14.705 0.633 0.864 -1.218 H10 3LD 26 3LD H11 H11 H 0 1 N N N 28.412 67.888 14.293 -1.108 -2.141 -0.304 H11 3LD 27 3LD H12 H12 H 0 1 N N N 30.872 70.458 17.704 -5.406 -1.437 0.456 H12 3LD 28 # 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 3LD N14 N13 SING N N 1 3LD N14 C8 SING N N 2 3LD C12 C8 SING N N 3 3LD C12 C11 SING N N 4 3LD N13 C10 DOUB N N 5 3LD C8 C7 DOUB N N 6 3LD C11 C6 SING N N 7 3LD C4 C6 DOUB Y N 8 3LD C4 C2 SING Y N 9 3LD C10 O16 SING N N 10 3LD C10 C9 SING N N 11 3LD C6 C5 SING Y N 12 3LD C2 C1 DOUB Y N 13 3LD C7 C9 SING N N 14 3LD C9 O15 DOUB N N 15 3LD C5 C3 DOUB Y N 16 3LD C1 C3 SING Y N 17 3LD C4 H1 SING N N 18 3LD C5 H2 SING N N 19 3LD C7 H3 SING N N 20 3LD C1 H4 SING N N 21 3LD C2 H5 SING N N 22 3LD C3 H6 SING N N 23 3LD C11 H7 SING N N 24 3LD C11 H8 SING N N 25 3LD C12 H9 SING N N 26 3LD C12 H10 SING N N 27 3LD N14 H11 SING N N 28 3LD O16 H12 SING N N 29 # 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 3LD SMILES ACDLabs 12.01 "O=C1C=C(NN=C1O)CCc2ccccc2" 3LD InChI InChI 1.03 "InChI=1S/C12H12N2O2/c15-11-8-10(13-14-12(11)16)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,15)(H,14,16)" 3LD InChIKey InChI 1.03 LQVOQKJUHJKVFE-UHFFFAOYSA-N 3LD SMILES_CANONICAL CACTVS 3.370 "OC1=NNC(=CC1=O)CCc2ccccc2" 3LD SMILES CACTVS 3.370 "OC1=NNC(=CC1=O)CCc2ccccc2" 3LD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCC2=CC(=O)C(=NN2)O" 3LD SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCC2=CC(=O)C(=NN2)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 3LD "SYSTEMATIC NAME" ACDLabs 12.01 "3-hydroxy-6-(2-phenylethyl)pyridazin-4(1H)-one" 3LD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-oxidanyl-6-(2-phenylethyl)-1H-pyridazin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3LD "Create component" 2013-01-24 PDBJ 3LD "Initial release" 2013-05-29 RCSB #