data_833 # _chem_comp.id 833 _chem_comp.name "3-(1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-29 _chem_comp.pdbx_modified_date 2011-06-04 _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 217.224 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 833 _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 3AO4 _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 833 C1 C1 C 0 1 Y N N -9.831 6.354 6.591 1.019 0.809 0.057 C1 833 1 833 C2 C2 C 0 1 Y N N -8.685 5.992 5.839 0.170 -0.296 0.025 C2 833 2 833 C3 C3 C 0 1 Y N N -8.310 6.687 4.643 0.705 -1.582 0.011 C3 833 3 833 C4 C4 C 0 1 Y N N -9.067 7.758 4.155 2.073 -1.762 0.027 C4 833 4 833 C5 C5 C 0 1 Y N N -10.196 8.122 4.876 2.920 -0.664 0.058 C5 833 5 833 C6 C6 C 0 1 Y N N -10.575 7.421 6.114 2.390 0.625 0.073 C6 833 6 833 O7 O7 O 0 1 N N N -11.738 8.003 6.593 3.421 1.520 0.103 O7 833 7 833 C8 C8 C 0 1 N N N -12.008 9.166 5.778 4.585 0.778 -0.307 C8 833 8 833 O9 O9 O 0 1 N N N -11.117 9.111 4.660 4.282 -0.575 0.080 O9 833 9 833 C10 C10 C 0 1 Y N N -7.861 4.847 6.303 -1.301 -0.102 0.008 C10 833 10 833 C11 C11 C 0 1 Y N N -6.966 4.134 5.485 -2.269 -1.124 -0.023 C11 833 11 833 C12 C12 C 0 1 Y N N -6.430 3.154 6.299 -3.494 -0.535 -0.029 C12 833 12 833 N13 N13 N 0 1 Y N N -6.948 3.223 7.521 -3.307 0.810 -0.002 N13 833 13 833 N14 N14 N 0 1 Y N N -7.874 4.288 7.553 -1.928 1.056 0.026 N14 833 14 833 N15 N15 N 0 1 N N N -5.496 2.218 5.901 -4.721 -1.193 -0.058 N15 833 15 833 C16 C16 C 0 1 N N N -6.757 2.439 8.775 -4.362 1.826 0.002 C16 833 16 833 H1 H1 H 0 1 N N N -10.110 5.825 7.490 0.607 1.807 0.064 H1 833 17 833 H3 H3 H 0 1 N N N -7.425 6.378 4.107 0.048 -2.439 -0.013 H3 833 18 833 H4 H4 H 0 1 N N N -8.784 8.281 3.253 2.485 -2.760 0.016 H4 833 19 833 H8 H8 H 0 1 N N N -13.053 9.156 5.434 4.723 0.847 -1.386 H8 833 20 833 H8A H8A H 0 1 N N N -11.837 10.085 6.357 5.471 1.136 0.217 H8A 833 21 833 H11 H11 H 0 1 N N N -6.745 4.314 4.443 -2.072 -2.186 -0.040 H11 833 22 833 HN15 HN15 H 0 0 N N N -5.270 1.623 6.672 -4.751 -2.162 -0.076 HN15 833 23 833 HN1A HN1A H 0 0 N N N -5.872 1.668 5.155 -5.545 -0.682 -0.060 HN1A 833 24 833 H16 H16 H 0 1 N N N -7.408 2.844 9.564 -4.637 2.060 1.031 H16 833 25 833 H16A H16A H 0 0 N N N -7.016 1.386 8.592 -3.999 2.729 -0.491 H16A 833 26 833 H16B H16B H 0 0 N N N -5.707 2.509 9.094 -5.234 1.447 -0.530 H16B 833 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 833 C1 C2 DOUB Y N 1 833 C1 C6 SING Y N 2 833 C2 C3 SING Y N 3 833 C2 C10 SING Y N 4 833 C3 C4 DOUB Y N 5 833 C4 C5 SING Y N 6 833 C5 C6 DOUB Y N 7 833 C5 O9 SING N N 8 833 C6 O7 SING N N 9 833 O7 C8 SING N N 10 833 C8 O9 SING N N 11 833 C10 C11 SING Y N 12 833 C10 N14 DOUB Y N 13 833 C11 C12 DOUB Y N 14 833 C12 N13 SING Y N 15 833 C12 N15 SING N N 16 833 N13 N14 SING Y N 17 833 N13 C16 SING N N 18 833 C1 H1 SING N N 19 833 C3 H3 SING N N 20 833 C4 H4 SING N N 21 833 C8 H8 SING N N 22 833 C8 H8A SING N N 23 833 C11 H11 SING N N 24 833 N15 HN15 SING N N 25 833 N15 HN1A SING N N 26 833 C16 H16 SING N N 27 833 C16 H16A SING N N 28 833 C16 H16B 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 833 SMILES ACDLabs 12.01 "O1c2ccc(cc2OC1)c3nn(c(N)c3)C" 833 SMILES_CANONICAL CACTVS 3.370 "Cn1nc(cc1N)c2ccc3OCOc3c2" 833 SMILES CACTVS 3.370 "Cn1nc(cc1N)c2ccc3OCOc3c2" 833 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cn1c(cc(n1)c2ccc3c(c2)OCO3)N" 833 SMILES "OpenEye OEToolkits" 1.7.0 "Cn1c(cc(n1)c2ccc3c(c2)OCO3)N" 833 InChI InChI 1.03 "InChI=1S/C11H11N3O2/c1-14-11(12)5-8(13-14)7-2-3-9-10(4-7)16-6-15-9/h2-5H,6,12H2,1H3" 833 InChIKey InChI 1.03 AHTNDUQVQKCVGH-UHFFFAOYSA-N # 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 833 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine" 833 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-(1,3-benzodioxol-5-yl)-2-methyl-pyrazol-3-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 833 "Create component" 2010-09-29 PDBJ 833 "Modify aromatic_flag" 2011-06-04 RCSB 833 "Modify descriptor" 2011-06-04 RCSB #