data_UVY
#

_chem_comp.id                                   UVY
_chem_comp.name                                 "2-(1-ethyl-1H-pyrazol-4-yl)ethan-1-ol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H12 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                       140.183
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UVY
_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       5RKF
_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
UVY  N1   N1   N  0  1  Y  N  N  -20.177  11.604  25.082   1.363  -1.231   0.303  N1   UVY   1  
UVY  C4   C1   C  0  1  N  N  N  -23.390  12.039  26.903  -2.025  -0.256  -0.642  C4   UVY   2  
UVY  C5   C2   C  0  1  N  N  N  -23.636  13.148  27.932  -2.689   0.452   0.540  C5   UVY   3  
UVY  C6   C3   C  0  1  Y  N  N  -21.482  11.276  25.337   0.077  -1.470   0.262  C6   UVY   4  
UVY  N    N2   N  0  1  Y  N  N  -19.885  12.593  25.921   1.597   0.007  -0.310  N    UVY   5  
UVY  C    C4   C  0  1  N  N  N  -18.462  14.299  26.885   3.586   0.780   0.885  C    UVY   6  
UVY  O    O1   O  0  1  N  N  N  -25.026  13.192  28.014  -4.090   0.584   0.291  O    UVY   7  
UVY  C1   C5   C  0  1  N  N  N  -18.567  13.230  25.846   2.902   0.652  -0.478  C1   UVY   8  
UVY  C2   C6   C  0  1  Y  N  N  -20.971  12.936  26.770   0.410   0.499  -0.720  C2   UVY   9  
UVY  C3   C7   C  0  1  Y  N  N  -22.010  12.093  26.388  -0.547  -0.395  -0.379  C3   UVY  10  
UVY  H1   H1   H  0  1  N  N  N  -24.092  12.164  26.065  -2.466  -1.245  -0.767  H1   UVY  11  
UVY  H2   H2   H  0  1  N  N  N  -23.558  11.062  27.380  -2.179   0.328  -1.549  H2   UVY  12  
UVY  H3   H3   H  0  1  N  N  N  -23.190  12.892  28.904  -2.535  -0.132   1.448  H3   UVY  13  
UVY  H4   H4   H  0  1  N  N  N  -23.229  14.109  27.584  -2.248   1.441   0.666  H4   UVY  14  
UVY  H5   H5   H  0  1  N  N  N  -22.036  10.508  24.818  -0.417  -2.347   0.654  H5   UVY  15  
UVY  H6   H6   H  0  1  N  N  N  -17.472  14.774  26.825   4.557   1.260   0.760  H6   UVY  16  
UVY  H7   H7   H  0  1  N  N  N  -19.242  15.055  26.713   2.965   1.383   1.548  H7   UVY  17  
UVY  H8   H8   H  0  1  N  N  N  -18.595  13.855  27.883   3.724  -0.211   1.317  H8   UVY  18  
UVY  H9   H9   H  0  1  N  N  N  -25.286  13.860  28.637  -4.576   1.026   1.001  H9   UVY  19  
UVY  H10  H10  H  0  1  N  N  N  -17.786  12.475  26.019   3.523   0.049  -1.141  H10  UVY  20  
UVY  H11  H11  H  0  1  N  N  N  -18.433  13.675  24.849   2.764   1.643  -0.910  H11  UVY  21  
UVY  H12  H12  H  0  1  N  N  N  -20.987  13.688  27.545   0.251   1.438  -1.229  H12  UVY  22  
#   #
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
UVY  N1  C6   DOUB  Y  N   1  
UVY  N1  N    SING  Y  N   2  
UVY  C6  C3   SING  Y  N   3  
UVY  C1  N    SING  N  N   4  
UVY  C1  C    SING  N  N   5  
UVY  N   C2   SING  Y  N   6  
UVY  C3  C2   DOUB  Y  N   7  
UVY  C3  C4   SING  N  N   8  
UVY  C4  C5   SING  N  N   9  
UVY  C5  O    SING  N  N  10  
UVY  C4  H1   SING  N  N  11  
UVY  C4  H2   SING  N  N  12  
UVY  C5  H3   SING  N  N  13  
UVY  C5  H4   SING  N  N  14  
UVY  C6  H5   SING  N  N  15  
UVY  C   H6   SING  N  N  16  
UVY  C   H7   SING  N  N  17  
UVY  C   H8   SING  N  N  18  
UVY  O   H9   SING  N  N  19  
UVY  C1  H10  SING  N  N  20  
UVY  C1  H11  SING  N  N  21  
UVY  C2  H12  SING  N  N  22  
#   #
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
UVY  SMILES            ACDLabs               12.01  "n1cc(CCO)cn1CC"  
UVY  InChI             InChI                 1.03   "InChI=1S/C7H12N2O/c1-2-9-6-7(3-4-10)5-8-9/h5-6,10H,2-4H2,1H3"  
UVY  InChIKey          InChI                 1.03   GQXSHPZGPIOSHQ-UHFFFAOYSA-N  
UVY  SMILES_CANONICAL  CACTVS                3.385  "CCn1cc(CCO)cn1"  
UVY  SMILES            CACTVS                3.385  "CCn1cc(CCO)cn1"  
UVY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCn1cc(cn1)CCO"  
UVY  SMILES            "OpenEye OEToolkits"  2.0.7  "CCn1cc(cn1)CCO"  
#   #
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
UVY  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-(1-ethyl-1H-pyrazol-4-yl)ethan-1-ol"  
UVY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-(1-ethylpyrazol-4-yl)ethanol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UVY  "Create component"  2020-06-02  RCSB  
UVY  "Initial release"   2020-06-17  RCSB  
##
