data_UUV # _chem_comp.id UUV _chem_comp.name "4-bromo-1-(2-methoxyethyl)-1H-pyrazole" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H9 Br N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-02 _chem_comp.pdbx_modified_date 2020-06-12 _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 205.052 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UUV _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 5RJN _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 UUV N1 N1 N 0 1 Y N N -20.055 11.554 25.719 -0.661 1.455 -0.218 N1 UUV 1 UUV C4 C1 C 0 1 N N N -18.396 15.307 24.565 -5.618 -0.184 0.847 C4 UUV 2 UUV C5 C2 C 0 1 Y N N -21.408 11.395 25.473 0.620 1.514 0.043 C5 UUV 3 UUV N N2 N 0 1 Y N N -19.995 12.475 26.739 -0.985 0.127 -0.523 N UUV 4 UUV C C3 C 0 1 Y N N -22.153 12.236 26.369 1.152 0.226 -0.088 C UUV 5 UUV O O1 O 0 1 N N N -18.579 14.165 25.291 -4.608 -0.487 -0.118 O UUV 6 UUV C1 C4 C 0 1 Y N N -21.256 12.909 27.167 0.144 -0.607 -0.436 C1 UUV 7 UUV C2 C5 C 0 1 N N N -18.706 12.959 27.229 -2.316 -0.376 -0.874 C2 UUV 8 UUV C3 C6 C 0 1 N N N -18.514 14.382 26.669 -3.311 0.004 0.224 C3 UUV 9 UUV BR BR1 BR 0 0 N N N -24.035 12.409 26.444 2.960 -0.263 0.175 BR UUV 10 UUV H1 H1 H 0 1 N N N -18.458 15.074 23.492 -5.702 0.898 0.957 H1 UUV 11 UUV H2 H2 H 0 1 N N N -19.176 16.037 24.827 -6.573 -0.590 0.514 H2 UUV 12 UUV H3 H3 H 0 1 N N N -17.407 15.731 24.792 -5.349 -0.627 1.806 H3 UUV 13 UUV H4 H4 H 0 1 N N N -21.836 10.742 24.726 1.172 2.402 0.312 H4 UUV 14 UUV H5 H5 H 0 1 N N N -21.476 13.617 27.952 0.229 -1.669 -0.613 H5 UUV 15 UUV H6 H6 H 0 1 N N N -17.897 12.302 26.876 -2.632 0.064 -1.820 H6 UUV 16 UUV H7 H7 H 0 1 N N N -18.705 12.983 28.329 -2.280 -1.461 -0.972 H7 UUV 17 UUV H8 H8 H 0 1 N N N -17.539 14.798 26.962 -3.347 1.089 0.322 H8 UUV 18 UUV H9 H9 H 0 1 N N N -19.316 15.055 27.006 -2.994 -0.435 1.170 H9 UUV 19 # # 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 UUV C4 O SING N N 1 UUV O C3 SING N N 2 UUV C5 N1 DOUB Y N 3 UUV C5 C SING Y N 4 UUV N1 N SING Y N 5 UUV C BR SING N N 6 UUV C C1 DOUB Y N 7 UUV C3 C2 SING N N 8 UUV N C1 SING Y N 9 UUV N C2 SING N N 10 UUV C4 H1 SING N N 11 UUV C4 H2 SING N N 12 UUV C4 H3 SING N N 13 UUV C5 H4 SING N N 14 UUV C1 H5 SING N N 15 UUV C2 H6 SING N N 16 UUV C2 H7 SING N N 17 UUV C3 H8 SING N N 18 UUV C3 H9 SING N N 19 # # 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 UUV SMILES ACDLabs 12.01 "n1n(cc(c1)Br)CCOC" UUV InChI InChI 1.03 "InChI=1S/C6H9BrN2O/c1-10-3-2-9-5-6(7)4-8-9/h4-5H,2-3H2,1H3" UUV InChIKey InChI 1.03 SJIMZWZHTDHXRI-UHFFFAOYSA-N UUV SMILES_CANONICAL CACTVS 3.385 "COCCn1cc(Br)cn1" UUV SMILES CACTVS 3.385 "COCCn1cc(Br)cn1" UUV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COCCn1cc(cn1)Br" UUV SMILES "OpenEye OEToolkits" 2.0.7 "COCCn1cc(cn1)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 UUV "SYSTEMATIC NAME" ACDLabs 12.01 "4-bromo-1-(2-methoxyethyl)-1H-pyrazole" UUV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-bromanyl-1-(2-methoxyethyl)pyrazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UUV "Create component" 2020-06-02 RCSB UUV "Initial release" 2020-06-17 RCSB ##