data_UUP # _chem_comp.id UUP _chem_comp.name "N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N4 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 202.213 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UUP _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 5RJS _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 UUP N1 N1 N 0 1 Y N N -24.244 11.690 25.832 -1.539 2.084 -0.011 N1 UUP 1 UUP N3 N2 N 0 1 Y N N -22.020 13.484 28.082 -1.890 -1.405 0.008 N3 UUP 2 UUP C4 C1 C 0 1 Y N N -22.036 12.304 25.836 -0.132 0.385 0.021 C4 UUP 3 UUP C5 C2 C 0 1 Y N N -23.099 11.618 25.123 -0.266 1.785 0.009 C5 UUP 4 UUP C6 C3 C 0 1 Y N N -24.754 12.696 28.034 -3.640 0.683 -0.031 C6 UUP 5 UUP C7 C4 C 0 1 Y N N -24.224 13.384 29.088 -4.098 -0.594 -0.028 C7 UUP 6 UUP C8 C5 C 0 1 Y N N -22.854 13.764 29.082 -3.181 -1.652 -0.008 C8 UUP 7 UUP N N3 N 0 1 N N N -19.870 13.139 26.203 2.303 0.283 0.055 N UUP 8 UUP C C6 C 0 1 N N N -20.677 12.436 25.348 1.125 -0.370 0.044 C UUP 9 UUP O O1 O 0 1 N N N -20.303 11.935 24.292 1.103 -1.587 0.052 O UUP 10 UUP C1 C7 C 0 1 N N N -18.515 13.407 25.874 3.559 -0.472 0.079 C1 UUP 11 UUP C2 C8 C 0 1 N N N -18.220 14.315 24.684 4.683 -0.001 -0.846 C2 UUP 12 UUP C3 C9 C 0 1 N N N -18.120 14.837 26.083 4.790 0.222 0.664 C3 UUP 13 UUP C9 C10 C 0 1 Y N N -22.566 12.787 27.026 -1.433 -0.152 0.006 C9 UUP 14 UUP N2 N4 N 0 1 Y N N -23.928 12.386 26.982 -2.295 0.907 -0.013 N2 UUP 15 UUP H1 H1 H 0 1 N N N -22.989 11.124 24.169 0.547 2.496 0.015 H1 UUP 16 UUP H2 H2 H 0 1 N N N -25.794 12.404 28.028 -4.332 1.513 -0.046 H2 UUP 17 UUP H3 H3 H 0 1 N N N -24.849 13.641 29.931 -5.160 -0.793 -0.042 H3 UUP 18 UUP H4 H4 H 0 1 N N N -22.470 14.308 29.932 -3.536 -2.672 -0.007 H4 UUP 19 UUP H5 H5 H 0 1 N N N -20.241 13.468 27.071 2.321 1.253 0.049 H5 UUP 20 UUP H6 H6 H 0 1 N N N -17.758 12.643 26.105 3.459 -1.545 0.244 H6 UUP 21 UUP H7 H7 H 0 1 N N N -17.310 14.162 24.086 5.324 -0.764 -1.288 H7 UUP 22 UUP H8 H8 H 0 1 N N N -19.038 14.648 24.028 4.490 0.870 -1.471 H8 UUP 23 UUP H9 H9 H 0 1 N N N -17.134 15.075 26.508 4.666 1.240 1.033 H9 UUP 24 UUP H10 H10 H 0 1 N N N -18.862 15.561 26.451 5.501 -0.394 1.215 H10 UUP 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 UUP O C DOUB N N 1 UUP C2 C1 SING N N 2 UUP C2 C3 SING N N 3 UUP C5 N1 DOUB Y N 4 UUP C5 C4 SING Y N 5 UUP C C4 SING N N 6 UUP C N SING N N 7 UUP N1 N2 SING Y N 8 UUP C4 C9 DOUB Y N 9 UUP C1 C3 SING N N 10 UUP C1 N SING N N 11 UUP N2 C9 SING Y N 12 UUP N2 C6 SING Y N 13 UUP C9 N3 SING Y N 14 UUP C6 C7 DOUB Y N 15 UUP N3 C8 DOUB Y N 16 UUP C8 C7 SING Y N 17 UUP C5 H1 SING N N 18 UUP C6 H2 SING N N 19 UUP C7 H3 SING N N 20 UUP C8 H4 SING N N 21 UUP N H5 SING N N 22 UUP C1 H6 SING N N 23 UUP C2 H7 SING N N 24 UUP C2 H8 SING N N 25 UUP C3 H9 SING N N 26 UUP C3 H10 SING N N 27 # # 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 UUP SMILES ACDLabs 12.01 "n1n3cccnc3c(c1)C(NC2CC2)=O" UUP InChI InChI 1.03 "InChI=1S/C10H10N4O/c15-10(13-7-2-3-7)8-6-12-14-5-1-4-11-9(8)14/h1,4-7H,2-3H2,(H,13,15)" UUP InChIKey InChI 1.03 IDVABKGFSZEUEE-UHFFFAOYSA-N UUP SMILES_CANONICAL CACTVS 3.385 "O=C(NC1CC1)c2cnn3cccnc23" UUP SMILES CACTVS 3.385 "O=C(NC1CC1)c2cnn3cccnc23" UUP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnc2c(cnn2c1)C(=O)NC3CC3" UUP SMILES "OpenEye OEToolkits" 2.0.7 "c1cnc2c(cnn2c1)C(=O)NC3CC3" # # 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 UUP "SYSTEMATIC NAME" ACDLabs 12.01 "N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide" UUP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UUP "Create component" 2020-06-02 RCSB UUP "Initial release" 2020-06-17 RCSB ##