data_SW3 # _chem_comp.id SW3 _chem_comp.name "1-(1,5-dimethyl-1H-pyrazol-3-yl)methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H11 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-08 _chem_comp.pdbx_modified_date 2011-08-19 _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 125.172 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SW3 _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 3RXP _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 SW3 C1 C1 C 0 1 N N N -1.005 -14.140 13.481 2.387 1.534 -0.182 C1 SW3 1 SW3 N1 N1 N 0 1 N N N -3.120 -13.555 18.945 -3.124 -0.058 -0.748 N1 SW3 2 SW3 C2 C2 C 0 1 Y N N -1.346 -14.472 14.910 1.159 0.680 0.003 C2 SW3 3 SW3 N2 N2 N 0 1 Y N N -1.897 -15.334 16.879 -0.209 -1.062 0.207 N2 SW3 4 SW3 C3 C3 C 0 1 Y N N -1.334 -13.441 15.831 -0.104 1.129 0.190 C3 SW3 5 SW3 N3 N3 N 0 1 Y N N -1.680 -15.593 15.524 1.121 -0.669 0.006 N3 SW3 6 SW3 C4 C4 C 0 1 Y N N -1.685 -14.005 17.059 -0.942 0.016 0.317 C4 SW3 7 SW3 C5 C5 C 0 1 N N N -1.813 -13.291 18.384 -2.431 0.052 0.542 C5 SW3 8 SW3 C6 C6 C 0 1 N N N -1.849 -16.995 15.066 2.267 -1.564 -0.171 C6 SW3 9 SW3 H1 H1 H 0 1 N N N 0.079 -14.247 13.328 2.835 1.741 0.790 H1 SW3 10 SW3 H1A H1A H 0 1 N N N -1.540 -14.826 12.808 3.106 1.005 -0.807 H1A SW3 11 SW3 H1B H1B H 0 1 N N N -1.305 -13.104 13.264 2.109 2.472 -0.661 H1B SW3 12 SW3 HN1 HN1 H 0 1 N N N -3.208 -13.084 19.823 -4.126 -0.036 -0.624 HN1 SW3 13 SW3 HN1A HN1A H 0 0 N N N -3.825 -13.225 18.317 -2.823 0.666 -1.384 HN1A SW3 14 SW3 H3 H3 H 0 1 N N N -1.100 -12.404 15.639 -0.411 2.163 0.234 H3 SW3 15 SW3 H5 H5 H 0 1 N N N -1.690 -12.209 18.232 -2.703 0.993 1.022 H5 SW3 16 SW3 H5A H5A H 0 1 N N N -1.037 -13.654 19.074 -2.723 -0.780 1.183 H5A SW3 17 SW3 H6 H6 H 0 1 N N N -2.133 -17.628 15.919 2.706 -1.788 0.801 H6 SW3 18 SW3 H6A H6A H 0 1 N N N -2.637 -17.038 14.300 1.936 -2.490 -0.642 H6A SW3 19 SW3 H6B H6B H 0 1 N N N -0.902 -17.358 14.639 3.012 -1.080 -0.803 H6B SW3 20 # 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 SW3 C1 C2 SING N N 1 SW3 N1 C5 SING N N 2 SW3 C2 C3 DOUB Y N 3 SW3 C2 N3 SING Y N 4 SW3 N2 N3 SING Y N 5 SW3 N2 C4 DOUB Y N 6 SW3 C3 C4 SING Y N 7 SW3 N3 C6 SING N N 8 SW3 C4 C5 SING N N 9 SW3 C1 H1 SING N N 10 SW3 C1 H1A SING N N 11 SW3 C1 H1B SING N N 12 SW3 N1 HN1 SING N N 13 SW3 N1 HN1A SING N N 14 SW3 C3 H3 SING N N 15 SW3 C5 H5 SING N N 16 SW3 C5 H5A SING N N 17 SW3 C6 H6 SING N N 18 SW3 C6 H6A SING N N 19 SW3 C6 H6B SING N N 20 # 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 SW3 SMILES ACDLabs 12.01 "n1c(cc(n1C)C)CN" SW3 InChI InChI 1.03 "InChI=1S/C6H11N3/c1-5-3-6(4-7)8-9(5)2/h3H,4,7H2,1-2H3" SW3 InChIKey InChI 1.03 JGYXJOBBROGMLL-UHFFFAOYSA-N SW3 SMILES_CANONICAL CACTVS 3.370 "Cn1nc(CN)cc1C" SW3 SMILES CACTVS 3.370 "Cn1nc(CN)cc1C" SW3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1cc(nn1C)CN" SW3 SMILES "OpenEye OEToolkits" 1.7.2 "Cc1cc(nn1C)CN" # 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 SW3 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(1,5-dimethyl-1H-pyrazol-3-yl)methanamine" SW3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(1,5-dimethylpyrazol-3-yl)methanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SW3 "Create component" 2011-06-08 PDBJ #