data_4WJ # _chem_comp.id 4WJ _chem_comp.name "4-(4-bromo-1H-pyrazol-1-yl)piperidinium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H13 Br N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2015-06-12 _chem_comp.pdbx_modified_date 2015-08-07 _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 231.113 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4WJ _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 5C0L _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 4WJ C2 C1 C 0 1 Y N N -15.895 -19.414 -6.382 -1.503 -0.368 0.096 C2 4WJ 1 4WJ C3 C2 C 0 1 Y N N -14.583 -19.501 -5.987 -1.325 -1.735 0.331 C3 4WJ 2 4WJ N4 N1 N 0 1 Y N N -14.503 -19.501 -4.666 -0.042 -1.967 0.447 N4 4WJ 3 4WJ C6 C3 C 0 1 Y N N -16.637 -19.360 -5.296 -0.281 0.214 0.075 C6 4WJ 4 4WJ C7 C4 C 0 1 N N N -16.143 -19.383 -2.835 2.090 -0.563 0.347 C7 4WJ 5 4WJ C8 C5 C 0 1 N N N -15.746 -20.694 -2.151 2.669 -0.606 -1.070 C8 4WJ 6 4WJ C11 C6 C 0 1 N N N -15.813 -18.194 -0.645 3.918 1.022 0.961 C11 4WJ 7 4WJ C12 C7 C 0 1 N N N -15.539 -18.166 -2.140 2.404 0.798 0.976 C12 4WJ 8 4WJ BR1 BR1 BR 0 0 N N N -16.578 -19.376 -8.134 -3.158 0.512 -0.156 BR1 4WJ 9 4WJ N5 N2 N 0 1 Y N N -15.795 -19.412 -4.257 0.638 -0.752 0.289 N5 4WJ 10 4WJ C9 C8 C 0 1 N N N -15.987 -20.648 -0.651 4.173 -0.329 -1.009 C9 4WJ 11 4WJ N10 N3 N 1 1 N N N -15.312 -19.465 -0.055 4.406 0.996 -0.423 N10 4WJ 12 4WJ H13 H1 H 0 1 N N N -13.738 -19.561 -6.657 -2.110 -2.473 0.404 H13 4WJ 13 4WJ H14 H2 H 0 1 N N N -17.714 -19.288 -5.252 -0.077 1.262 -0.085 H14 4WJ 14 4WJ H15 H3 H 0 1 N N N -17.236 -19.294 -2.755 2.537 -1.355 0.948 H15 4WJ 15 4WJ H17 H4 H 0 1 N N N -16.340 -21.514 -2.581 2.497 -1.591 -1.503 H17 4WJ 16 4WJ H16 H5 H 0 1 N N N -14.677 -20.881 -2.334 2.184 0.152 -1.684 H16 4WJ 17 4WJ H23 H6 H 0 1 N N N -15.303 -17.345 -0.166 4.145 1.990 1.408 H23 4WJ 18 4WJ H22 H7 H 0 1 N N N -16.897 -18.116 -0.473 4.407 0.234 1.533 H22 4WJ 19 4WJ H25 H8 H 0 1 N N N -14.452 -18.161 -2.305 1.913 1.585 0.403 H25 4WJ 20 4WJ H24 H9 H 0 1 N N N -15.979 -17.253 -2.568 2.044 0.816 2.004 H24 4WJ 21 4WJ H19 H10 H 0 1 N N N -17.068 -20.584 -0.459 4.657 -1.088 -0.394 H19 4WJ 22 4WJ H18 H11 H 0 1 N N N -15.587 -21.564 -0.191 4.588 -0.359 -2.016 H18 4WJ 23 4WJ H20 H12 H 0 1 N N N -15.484 -19.455 0.930 3.917 1.693 -0.965 H20 4WJ 24 4WJ H21 H13 H 0 1 N N N -14.328 -19.535 -0.221 5.395 1.198 -0.433 H21 4WJ 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 4WJ BR1 C2 SING N N 1 4WJ C2 C3 SING Y N 2 4WJ C2 C6 DOUB Y N 3 4WJ C3 N4 DOUB Y N 4 4WJ C6 N5 SING Y N 5 4WJ N4 N5 SING Y N 6 4WJ N5 C7 SING N N 7 4WJ C7 C8 SING N N 8 4WJ C7 C12 SING N N 9 4WJ C8 C9 SING N N 10 4WJ C12 C11 SING N N 11 4WJ C9 N10 SING N N 12 4WJ C11 N10 SING N N 13 4WJ C3 H13 SING N N 14 4WJ C6 H14 SING N N 15 4WJ C7 H15 SING N N 16 4WJ C8 H17 SING N N 17 4WJ C8 H16 SING N N 18 4WJ C11 H23 SING N N 19 4WJ C11 H22 SING N N 20 4WJ C12 H25 SING N N 21 4WJ C12 H24 SING N N 22 4WJ C9 H19 SING N N 23 4WJ C9 H18 SING N N 24 4WJ N10 H20 SING N N 25 4WJ N10 H21 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 4WJ SMILES ACDLabs 12.01 "c1(cnn(c1)C2CC[NH2+]CC2)Br" 4WJ InChI InChI 1.03 "InChI=1S/C8H12BrN3/c9-7-5-11-12(6-7)8-1-3-10-4-2-8/h5-6,8,10H,1-4H2/p+1" 4WJ InChIKey InChI 1.03 CUYMHWHMYSOTHL-UHFFFAOYSA-O 4WJ SMILES_CANONICAL CACTVS 3.385 "Brc1cnn(c1)C2CC[NH2+]CC2" 4WJ SMILES CACTVS 3.385 "Brc1cnn(c1)C2CC[NH2+]CC2" 4WJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1c(cn(n1)C2CC[NH2+]CC2)Br" 4WJ SMILES "OpenEye OEToolkits" 1.9.2 "c1c(cn(n1)C2CC[NH2+]CC2)Br" # 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 4WJ "SYSTEMATIC NAME" ACDLabs 12.01 "4-(4-bromo-1H-pyrazol-1-yl)piperidinium" 4WJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(4-bromanylpyrazol-1-yl)piperidin-1-ium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4WJ "Create component" 2015-06-12 EBI 4WJ "Create component" 2015-06-16 EBI 4WJ "Initial release" 2015-08-12 RCSB #