data_NY2 # _chem_comp.id NY2 _chem_comp.name "3-bromo-6-(4-nitro-1H-pyrazol-3-yl)pyrazolo[1,5-a]pyrimidin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H5 Br N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-23 _chem_comp.pdbx_modified_date 2018-12-21 _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 325.078 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NY2 _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 6C3U _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 NY2 O01 O1 O 0 1 N N N 33.549 8.270 -27.248 -4.619 -2.065 1.332 O01 NY2 1 NY2 N02 N1 N 1 1 N N N 33.665 7.413 -26.141 -3.692 -1.439 0.850 N02 NY2 2 NY2 O03 O2 O -1 1 N N N 32.689 7.000 -25.633 -2.546 -1.811 1.030 O03 NY2 3 NY2 C04 C1 C 0 1 Y N N 34.997 7.067 -25.657 -3.958 -0.229 0.040 C04 NY2 4 NY2 C05 C2 C 0 1 Y N N 36.160 7.692 -26.081 -5.175 0.249 -0.301 C05 NY2 5 NY2 N06 N2 N 0 1 Y N N 37.180 7.145 -25.451 -4.993 1.365 -1.039 N06 NY2 6 NY2 N07 N3 N 0 1 Y N N 36.708 6.174 -24.619 -3.615 1.587 -1.161 N07 NY2 7 NY2 C08 C3 C 0 1 Y N N 35.392 6.107 -24.723 -2.987 0.633 -0.507 C08 NY2 8 NY2 C09 C4 C 0 1 N N N 34.609 5.209 -24.004 -1.516 0.488 -0.373 C09 NY2 9 NY2 C10 C5 C 0 1 N N N 34.860 3.831 -24.067 -0.855 -0.631 -0.918 C10 NY2 10 NY2 N11 N4 N 0 1 N N N 34.107 2.986 -23.365 0.447 -0.750 -0.795 N11 NY2 11 NY2 C12 C6 C 0 1 N N N 33.095 3.446 -22.585 1.170 0.177 -0.155 C12 NY2 12 NY2 C13 C7 C 0 1 N N N 32.158 2.750 -21.753 2.536 0.275 0.102 C13 NY2 13 NY2 BR BR1 BR 0 0 N N N 32.015 0.836 -21.450 3.861 -0.970 -0.418 BR NY2 14 NY2 C15 C8 C 0 1 N N N 31.348 3.719 -21.185 2.751 1.456 0.812 C15 NY2 15 NY2 O16 O3 O 0 1 N N N 30.454 3.523 -20.437 3.832 1.865 1.206 O16 NY2 16 NY2 N17 N5 N 0 1 N N N 31.743 4.899 -21.625 1.565 2.068 0.988 N17 NY2 17 NY2 N18 N6 N 0 1 N N N 32.832 4.722 -22.495 0.569 1.284 0.391 N18 NY2 18 NY2 C19 C9 C 0 1 N N N 33.569 5.634 -23.183 -0.775 1.450 0.282 C19 NY2 19 NY2 H1 H1 H 0 1 N N N 36.220 8.491 -26.805 -6.126 -0.186 -0.031 H1 NY2 20 NY2 H2 H2 H 0 1 N N N 38.140 7.400 -25.564 -5.694 1.916 -1.420 H2 NY2 21 NY2 H3 H3 H 0 1 N N N 35.663 3.455 -24.684 -1.420 -1.391 -1.438 H3 NY2 22 NY2 H5 H5 H 0 1 N N N 31.333 5.777 -21.379 1.423 2.909 1.449 H5 NY2 23 NY2 H6 H6 H 0 1 N N N 33.348 6.687 -23.092 -1.256 2.320 0.704 H6 NY2 24 # 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 NY2 O01 N02 DOUB N N 1 NY2 N02 C04 SING N N 2 NY2 N02 O03 SING N N 3 NY2 C05 C04 DOUB Y N 4 NY2 C05 N06 SING Y N 5 NY2 C04 C08 SING Y N 6 NY2 N06 N07 SING Y N 7 NY2 C08 N07 DOUB Y N 8 NY2 C08 C09 SING N N 9 NY2 C10 C09 SING N N 10 NY2 C10 N11 DOUB N N 11 NY2 C09 C19 DOUB N N 12 NY2 N11 C12 SING N N 13 NY2 C19 N18 SING N N 14 NY2 C12 N18 SING N N 15 NY2 C12 C13 DOUB N N 16 NY2 N18 N17 SING N N 17 NY2 C13 BR SING N N 18 NY2 C13 C15 SING N N 19 NY2 N17 C15 SING N N 20 NY2 C15 O16 DOUB N N 21 NY2 C05 H1 SING N N 22 NY2 N06 H2 SING N N 23 NY2 C10 H3 SING N N 24 NY2 N17 H5 SING N N 25 NY2 C19 H6 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 NY2 SMILES ACDLabs 12.01 "O=[N+](c1c(nnc1)C2=CN3C(N=C2)=C(Br)C(=O)N3)[O-]" NY2 InChI InChI 1.03 "InChI=1S/C9H5BrN6O3/c10-6-8-11-1-4(3-15(8)14-9(6)17)7-5(16(18)19)2-12-13-7/h1-3H,(H,12,13)(H,14,17)" NY2 InChIKey InChI 1.03 GPUSMPJXAIFKFV-UHFFFAOYSA-N NY2 SMILES_CANONICAL CACTVS 3.385 "[O-][N+](=O)c1c[nH]nc1C2=CN3NC(=O)C(=C3N=C2)Br" NY2 SMILES CACTVS 3.385 "[O-][N+](=O)c1c[nH]nc1C2=CN3NC(=O)C(=C3N=C2)Br" NY2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(c(n[nH]1)C2=CN3C(=C(C(=O)N3)Br)N=C2)[N+](=O)[O-]" NY2 SMILES "OpenEye OEToolkits" 2.0.6 "c1c(c(n[nH]1)C2=CN3C(=C(C(=O)N3)Br)N=C2)[N+](=O)[O-]" # 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 NY2 "SYSTEMATIC NAME" ACDLabs 12.01 "3-bromo-6-(4-nitro-1H-pyrazol-3-yl)pyrazolo[1,5-a]pyrimidin-2(1H)-one" NY2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-bromanyl-6-(4-nitro-1~{H}-pyrazol-3-yl)-1~{H}-pyrazolo[1,5-a]pyrimidin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NY2 "Create component" 2018-01-23 RCSB NY2 "Initial release" 2018-12-26 RCSB #