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  
##
