data_JH7 # _chem_comp.id JH7 _chem_comp.name "1-methyl-5-(phenylamino)-1,2-dihydro-3H-pyrazol-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-10 _chem_comp.pdbx_modified_date 2018-10-05 _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 189.214 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JH7 _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 5QE5 _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 JH7 C10 C1 C 0 1 Y N N -57.494 30.466 -3.783 2.647 -1.089 0.616 C10 JH7 1 JH7 C13 C2 C 0 1 Y N N -54.858 31.123 -4.076 2.566 1.032 -1.163 C13 JH7 2 JH7 C01 C3 C 0 1 N N N -59.282 31.594 0.621 -0.509 1.732 1.309 C01 JH7 3 JH7 N02 N1 N 0 1 N N N -59.753 31.961 -0.618 -1.334 0.731 0.628 N02 JH7 4 JH7 C03 C4 C 0 1 N N N -59.030 32.121 -1.835 -0.970 -0.562 0.351 C03 JH7 5 JH7 C04 C5 C 0 1 N N N -59.886 32.497 -2.752 -2.013 -1.167 -0.289 C04 JH7 6 JH7 C05 C6 C 0 1 N N N -61.255 32.599 -2.181 -3.049 -0.229 -0.413 C05 JH7 7 JH7 O06 O1 O 0 1 N N N -62.315 32.865 -2.657 -4.134 -0.425 -0.934 O06 JH7 8 JH7 N07 N2 N 0 1 N N N -61.056 32.211 -0.848 -2.638 0.923 0.151 N07 JH7 9 JH7 N08 N3 N 0 1 N N N -57.682 32.000 -1.960 0.233 -1.145 0.662 N08 JH7 10 JH7 C09 C7 C 0 1 Y N N -56.936 31.420 -2.941 1.425 -0.586 0.190 C09 JH7 11 JH7 C11 C8 C 0 1 Y N N -56.739 29.841 -4.730 3.822 -0.530 0.152 C11 JH7 12 JH7 C12 C9 C 0 1 Y N N -55.411 30.183 -4.905 3.782 0.529 -0.736 C12 JH7 13 JH7 C14 C10 C 0 1 Y N N -55.605 31.726 -3.097 1.388 0.475 -0.707 C14 JH7 14 JH7 H101 H1 H 0 0 N N N -58.540 30.216 -3.686 2.679 -1.913 1.314 H101 JH7 15 JH7 H131 H2 H 0 0 N N N -53.819 31.393 -4.195 2.539 1.856 -1.860 H131 JH7 16 JH7 H013 H3 H 0 0 N N N -60.116 31.569 1.338 0.142 2.220 0.584 H013 JH7 17 JH7 H011 H4 H 0 0 N N N -58.823 30.597 0.558 -1.153 2.476 1.778 H011 JH7 18 JH7 H012 H5 H 0 0 N N N -58.531 32.323 0.958 0.098 1.244 2.072 H012 JH7 19 JH7 H041 H6 H 0 0 N N N -59.632 32.704 -3.781 -2.035 -2.187 -0.643 H041 JH7 20 JH7 H071 H7 H 0 0 N N N -61.781 32.131 -0.164 -3.151 1.744 0.211 H071 JH7 21 JH7 H081 H8 H 0 0 N N N -57.153 32.401 -1.212 0.257 -1.946 1.209 H081 JH7 22 JH7 H111 H9 H 0 0 N N N -57.181 29.073 -5.348 4.773 -0.920 0.484 H111 JH7 23 JH7 H121 H10 H 0 0 N N N -54.821 29.718 -5.681 4.702 0.964 -1.097 H121 JH7 24 JH7 H141 H11 H 0 0 N N N -55.143 32.449 -2.441 0.439 0.868 -1.040 H141 JH7 25 # 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 JH7 C12 C11 DOUB Y N 1 JH7 C12 C13 SING Y N 2 JH7 C11 C10 SING Y N 3 JH7 C13 C14 DOUB Y N 4 JH7 C10 C09 DOUB Y N 5 JH7 C14 C09 SING Y N 6 JH7 C09 N08 SING N N 7 JH7 C04 C05 SING N N 8 JH7 C04 C03 DOUB N N 9 JH7 O06 C05 DOUB N N 10 JH7 C05 N07 SING N N 11 JH7 N08 C03 SING N N 12 JH7 C03 N02 SING N N 13 JH7 N07 N02 SING N N 14 JH7 N02 C01 SING N N 15 JH7 C10 H101 SING N N 16 JH7 C13 H131 SING N N 17 JH7 C01 H013 SING N N 18 JH7 C01 H011 SING N N 19 JH7 C01 H012 SING N N 20 JH7 C04 H041 SING N N 21 JH7 N07 H071 SING N N 22 JH7 N08 H081 SING N N 23 JH7 C11 H111 SING N N 24 JH7 C12 H121 SING N N 25 JH7 C14 H141 SING N N 26 # 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 JH7 SMILES ACDLabs 12.01 "c2c(NC=1N(C)NC(C=1)=O)cccc2" JH7 InChI InChI 1.03 "InChI=1S/C10H11N3O/c1-13-9(7-10(14)12-13)11-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,12,14)" JH7 InChIKey InChI 1.03 JAPKWXYUAJYHCE-UHFFFAOYSA-N JH7 SMILES_CANONICAL CACTVS 3.385 "CN1NC(=O)C=C1Nc2ccccc2" JH7 SMILES CACTVS 3.385 "CN1NC(=O)C=C1Nc2ccccc2" JH7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1C(=CC(=O)N1)Nc2ccccc2" JH7 SMILES "OpenEye OEToolkits" 2.0.6 "CN1C(=CC(=O)N1)Nc2ccccc2" # 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 JH7 "SYSTEMATIC NAME" ACDLabs 12.01 "1-methyl-5-(phenylamino)-1,2-dihydro-3H-pyrazol-3-one" JH7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-methyl-3-phenylazanyl-1~{H}-pyrazol-5-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 JH7 "Create component" 2018-09-10 RCSB JH7 "Initial release" 2018-10-10 RCSB #