data_XZ8 # _chem_comp.id XZ8 _chem_comp.name "4-(1-acetyl-1H-indol-3-yl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-19 _chem_comp.pdbx_modified_date 2015-06-26 _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 255.272 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XZ8 _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 4TS8 _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 XZ8 C01 C1 C 0 1 N N N -0.949 3.411 -2.861 -2.620 3.165 -0.466 C01 XZ8 1 XZ8 C02 C2 C 0 1 N N N -0.721 4.002 -1.482 -2.816 1.685 -0.255 C02 XZ8 2 XZ8 O03 O1 O 0 1 N N N -1.600 3.878 -0.646 -3.935 1.224 -0.194 O03 XZ8 3 XZ8 N04 N1 N 0 1 Y N N 0.471 4.734 -1.182 -1.746 0.875 -0.134 N04 XZ8 4 XZ8 C05 C3 C 0 1 Y N N 1.432 5.050 -2.074 -0.433 1.286 -0.182 C05 XZ8 5 XZ8 C06 C4 C 0 1 Y N N 2.429 5.806 -1.448 0.383 0.219 -0.027 C06 XZ8 6 XZ8 C07 C5 C 0 1 N N N 3.583 6.311 -2.059 1.866 0.236 -0.018 C07 XZ8 7 XZ8 C08 C6 C 0 1 N N N 4.078 7.620 -2.000 2.664 0.671 0.994 C08 XZ8 8 XZ8 C09 C7 C 0 1 N N N 3.500 8.803 -1.247 2.189 1.225 2.313 C09 XZ8 9 XZ8 N10 N2 N 0 1 N N N 5.191 7.672 -2.745 3.966 0.523 0.616 N10 XZ8 10 XZ8 N11 N3 N 0 1 N N N 5.431 6.459 -3.279 4.017 -0.021 -0.672 N11 XZ8 11 XZ8 C12 C8 C 0 1 N N N 4.468 5.613 -2.884 2.752 -0.219 -1.097 C12 XZ8 12 XZ8 O13 O2 O 0 1 N N N 4.401 4.440 -3.199 2.410 -0.678 -2.171 O13 XZ8 13 XZ8 C14 C9 C 0 1 Y N N 2.013 5.949 -0.089 -0.482 -0.963 0.131 C14 XZ8 14 XZ8 C15 C10 C 0 1 Y N N 2.590 6.600 1.039 -0.233 -2.322 0.320 C15 XZ8 15 XZ8 C16 C11 C 0 1 Y N N 1.940 6.575 2.273 -1.289 -3.199 0.434 C16 XZ8 16 XZ8 C17 C12 C 0 1 Y N N 0.723 5.900 2.405 -2.595 -2.737 0.359 C17 XZ8 17 XZ8 C18 C13 C 0 1 Y N N 0.154 5.268 1.304 -2.855 -1.396 0.172 C18 XZ8 18 XZ8 C19 C14 C 0 1 Y N N 0.808 5.288 0.042 -1.803 -0.494 0.062 C19 XZ8 19 XZ8 H1 H1 H 0 1 N N N -1.938 2.930 -2.896 -1.554 3.390 -0.494 H1 XZ8 20 XZ8 H2 H2 H 0 1 N N N -0.904 4.211 -3.615 -3.079 3.461 -1.410 H2 XZ8 21 XZ8 H3 H3 H 0 1 N N N -0.170 2.664 -3.073 -3.087 3.713 0.352 H3 XZ8 22 XZ8 H4 H4 H 0 1 N N N 1.432 4.763 -3.115 -0.105 2.305 -0.321 H4 XZ8 23 XZ8 H6 H6 H 0 1 N N N 2.588 8.491 -0.718 2.082 0.412 3.031 H6 XZ8 24 XZ8 H7 H7 H 0 1 N N N 4.238 9.170 -0.519 2.914 1.947 2.687 H7 XZ8 25 XZ8 H8 H8 H 0 1 N N N 3.255 9.606 -1.958 1.225 1.716 2.175 H8 XZ8 26 XZ8 H9 H9 H 0 1 N N N 6.201 6.227 -3.873 4.823 -0.227 -1.171 H9 XZ8 27 XZ8 H10 H10 H 0 1 N N N 3.534 7.115 0.938 0.782 -2.684 0.378 H10 XZ8 28 XZ8 H11 H11 H 0 1 N N N 2.376 7.076 3.125 -1.099 -4.252 0.581 H11 XZ8 29 XZ8 H12 H12 H 0 1 N N N 0.224 5.869 3.362 -3.415 -3.434 0.449 H12 XZ8 30 XZ8 H13 H13 H 0 1 N N N -0.792 4.758 1.409 -3.875 -1.046 0.115 H13 XZ8 31 XZ8 H5 H5 H 0 1 N N N 5.964 7.942 -2.171 4.737 0.758 1.156 H5 XZ8 32 # 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 XZ8 N11 C12 SING N N 1 XZ8 N11 N10 SING N N 2 XZ8 O13 C12 DOUB N N 3 XZ8 C12 C07 SING N N 4 XZ8 C01 C02 SING N N 5 XZ8 N10 C08 SING N N 6 XZ8 C05 C06 DOUB Y N 7 XZ8 C05 N04 SING Y N 8 XZ8 C07 C08 DOUB N N 9 XZ8 C07 C06 SING N N 10 XZ8 C08 C09 SING N N 11 XZ8 C02 N04 SING N N 12 XZ8 C02 O03 DOUB N N 13 XZ8 C06 C14 SING Y N 14 XZ8 N04 C19 SING Y N 15 XZ8 C14 C19 DOUB Y N 16 XZ8 C14 C15 SING Y N 17 XZ8 C19 C18 SING Y N 18 XZ8 C15 C16 DOUB Y N 19 XZ8 C18 C17 DOUB Y N 20 XZ8 C16 C17 SING Y N 21 XZ8 C01 H1 SING N N 22 XZ8 C01 H2 SING N N 23 XZ8 C01 H3 SING N N 24 XZ8 C05 H4 SING N N 25 XZ8 C09 H6 SING N N 26 XZ8 C09 H7 SING N N 27 XZ8 C09 H8 SING N N 28 XZ8 N11 H9 SING N N 29 XZ8 C15 H10 SING N N 30 XZ8 C16 H11 SING N N 31 XZ8 C17 H12 SING N N 32 XZ8 C18 H13 SING N N 33 XZ8 N10 H5 SING N N 34 # 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 XZ8 SMILES ACDLabs 12.01 "O=C(n2cc(C=1C(=O)NNC=1C)c3ccccc23)C" XZ8 InChI InChI 1.03 "InChI=1S/C14H13N3O2/c1-8-13(14(19)16-15-8)11-7-17(9(2)18)12-6-4-3-5-10(11)12/h3-7H,1-2H3,(H2,15,16,19)" XZ8 InChIKey InChI 1.03 HCHHWOYUIPSLJH-UHFFFAOYSA-N XZ8 SMILES_CANONICAL CACTVS 3.385 "CC(=O)n1cc(c2ccccc12)C3=C(C)NNC3=O" XZ8 SMILES CACTVS 3.385 "CC(=O)n1cc(c2ccccc12)C3=C(C)NNC3=O" XZ8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC1=C(C(=O)NN1)c2cn(c3c2cccc3)C(=O)C" XZ8 SMILES "OpenEye OEToolkits" 1.9.2 "CC1=C(C(=O)NN1)c2cn(c3c2cccc3)C(=O)C" # 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 XZ8 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(1-acetyl-1H-indol-3-yl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one" XZ8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(1-ethanoylindol-3-yl)-5-methyl-1,2-dihydropyrazol-3-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 XZ8 "Create component" 2014-06-19 EBI XZ8 "Modify descriptor" 2014-09-05 RCSB XZ8 "Initial release" 2015-07-01 RCSB #