data_K31 # _chem_comp.id K31 _chem_comp.name "2-(3,5-dimethyl-1H-pyrazol-4-yl)aniline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-25 _chem_comp.pdbx_modified_date 2018-12-14 _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 187.241 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K31 _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 5QK0 _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 K31 N1 N1 N 0 1 Y N N -15.463 -13.973 -7.989 -2.918 0.673 -0.090 N1 K31 1 K31 C4 C1 C 0 1 Y N N -16.006 -13.881 -5.842 -0.835 0.001 -0.168 C4 K31 2 K31 C5 C2 C 0 1 Y N N -16.442 -13.404 -4.557 0.648 -0.000 -0.227 C5 K31 3 K31 C6 C3 C 0 1 Y N N -17.705 -13.803 -4.101 1.299 -0.007 -1.456 C6 K31 4 K31 C7 C4 C 0 1 Y N N -18.240 -13.259 -2.931 2.679 -0.009 -1.507 C7 K31 5 K31 C8 C5 C 0 1 Y N N -17.499 -12.313 -2.212 3.419 -0.003 -0.338 C8 K31 6 K31 C10 C6 C 0 1 Y N N -15.676 -12.458 -3.794 1.399 0.012 0.955 C10 K31 7 K31 N N2 N 0 1 Y N N -15.291 -15.246 -7.536 -2.908 -0.727 -0.081 N K31 8 K31 C C7 C 0 1 N N N -15.560 -16.368 -5.318 -1.207 -2.569 -0.137 C K31 9 K31 C1 C8 C 0 1 Y N N -15.620 -15.204 -6.211 -1.667 -1.134 -0.128 C1 K31 10 K31 C2 C9 C 0 1 Y N N -15.895 -13.112 -6.988 -1.640 1.102 -0.143 C2 K31 11 K31 C3 C10 C 0 1 N N N -16.154 -11.673 -7.163 -1.184 2.539 -0.170 C3 K31 12 K31 C9 C11 C 0 1 Y N N -16.234 -11.919 -2.623 2.784 0.004 0.890 C9 K31 13 K31 N2 N3 N 0 1 N N N -14.402 -12.050 -4.144 0.755 0.025 2.194 N2 K31 14 K31 H1 H1 H 0 1 N N N -15.297 -13.691 -8.934 -3.707 1.237 -0.065 H1 K31 15 K31 H2 H2 H 0 1 N N N -18.269 -14.536 -4.658 0.725 -0.013 -2.371 H2 K31 16 K31 H3 H3 H 0 1 N N N -19.216 -13.565 -2.584 3.183 -0.014 -2.462 H3 K31 17 K31 H4 H4 H 0 1 N N N -17.922 -11.880 -1.317 4.498 -0.005 -0.385 H4 K31 18 K31 H5 H5 H 0 1 N N N -15.216 -17.247 -5.883 -1.137 -2.921 -1.166 H5 K31 19 K31 H6 H6 H 0 1 N N N -14.858 -16.163 -4.496 -0.229 -2.640 0.338 H6 K31 20 K31 H7 H7 H 0 1 N N N -16.560 -16.566 -4.906 -1.922 -3.184 0.409 H7 K31 21 K31 H8 H8 H 0 1 N N N -17.206 -11.521 -7.448 -1.033 2.892 0.850 H8 K31 22 K31 H9 H9 H 0 1 N N N -15.950 -11.146 -6.219 -0.247 2.612 -0.722 H9 K31 23 K31 H10 H10 H 0 1 N N N -15.499 -11.276 -7.953 -1.942 3.151 -0.659 H10 K31 24 K31 H11 H11 H 0 1 N N N -15.678 -11.198 -2.043 3.367 0.013 1.799 H11 K31 25 K31 H12 H12 H 0 1 N N N -14.066 -11.391 -3.471 -0.214 0.026 2.237 H12 K31 26 K31 H13 H13 H 0 1 N N N -13.793 -12.843 -4.168 1.277 0.033 3.011 H13 K31 27 # 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 K31 N1 N SING Y N 1 K31 N1 C2 SING Y N 2 K31 N C1 DOUB Y N 3 K31 C3 C2 SING N N 4 K31 C2 C4 DOUB Y N 5 K31 C1 C4 SING Y N 6 K31 C1 C SING N N 7 K31 C4 C5 SING N N 8 K31 C5 C6 DOUB Y N 9 K31 C5 C10 SING Y N 10 K31 N2 C10 SING N N 11 K31 C6 C7 SING Y N 12 K31 C10 C9 DOUB Y N 13 K31 C7 C8 DOUB Y N 14 K31 C9 C8 SING Y N 15 K31 N1 H1 SING N N 16 K31 C6 H2 SING N N 17 K31 C7 H3 SING N N 18 K31 C8 H4 SING N N 19 K31 C H5 SING N N 20 K31 C H6 SING N N 21 K31 C H7 SING N N 22 K31 C3 H8 SING N N 23 K31 C3 H9 SING N N 24 K31 C3 H10 SING N N 25 K31 C9 H11 SING N N 26 K31 N2 H12 SING N N 27 K31 N2 H13 SING N N 28 # 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 K31 SMILES ACDLabs 12.01 "n2nc(c(c1ccccc1N)c2C)C" K31 InChI InChI 1.03 "InChI=1S/C11H13N3/c1-7-11(8(2)14-13-7)9-5-3-4-6-10(9)12/h3-6H,12H2,1-2H3,(H,13,14)" K31 InChIKey InChI 1.03 JYOXGDPYEUEAFQ-UHFFFAOYSA-N K31 SMILES_CANONICAL CACTVS 3.385 "Cc1[nH]nc(C)c1c2ccccc2N" K31 SMILES CACTVS 3.385 "Cc1[nH]nc(C)c1c2ccccc2N" K31 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(n[nH]1)C)c2ccccc2N" K31 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(n[nH]1)C)c2ccccc2N" # 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 K31 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(3,5-dimethyl-1H-pyrazol-4-yl)aniline" K31 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(3,5-dimethyl-1~{H}-pyrazol-4-yl)aniline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K31 "Create component" 2018-10-25 RCSB K31 "Initial release" 2018-12-19 RCSB #