data_7SL
#

_chem_comp.id                                   7SL
_chem_comp.name                                 "5-(furan-2-yl)-N-methyl-1H-pyrazole-3-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H9 N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "5-(Furan-2-yl)-N-methyl-1H-pyrazole-3-carboxamide"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-08-24
_chem_comp.pdbx_modified_date                   2021-10-15
_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                       191.187
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    7SL
_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       7PJP
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
7SL  C10  C1  C  0  1  Y  N  N  22.785  -20.262  24.569   4.516   0.244   0.003  C10  7SL   1  
7SL  C13  C2  C  0  1  Y  N  N  23.029  -25.042  24.795  -0.157  -0.608   0.002  C13  7SL   2  
7SL  C01  C3  C  0  1  N  N  N  22.003  -29.883  25.802  -5.142  -0.084  -0.001  C01  7SL   3  
7SL  C03  C4  C  0  1  N  N  N  22.582  -27.551  25.071  -2.725  -0.392   0.001  C03  7SL   4  
7SL  C04  C5  C  0  1  Y  N  N  22.196  -26.090  25.057  -1.349   0.147   0.000  C04  7SL   5  
7SL  C07  C6  C  0  1  Y  N  N  22.280  -23.904  24.880   0.857   0.313   0.001  C07  7SL   6  
7SL  C08  C7  C  0  1  Y  N  N  22.764  -22.471  24.665   2.303   0.029   0.002  C08  7SL   7  
7SL  C09  C8  C  0  1  Y  N  N  22.010  -21.339  24.867   3.300   0.956   0.001  C09  7SL   8  
7SL  C11  C9  C  0  1  Y  N  N  24.018  -20.718  24.160   4.206  -1.067  -0.001  C11  7SL   9  
7SL  N02  N1  N  0  1  N  N  N  21.701  -28.464  25.746  -3.778   0.450  -0.001  N02  7SL  10  
7SL  N05  N2  N  0  1  Y  N  N  20.974  -25.640  25.288  -1.009   1.421  -0.001  N05  7SL  11  
7SL  N06  N3  N  0  1  Y  N  N  21.036  -24.259  25.178   0.269   1.545  -0.001  N06  7SL  12  
7SL  O12  O1  O  0  1  Y  N  N  24.000  -22.081  24.224   2.869  -1.194  -0.005  O12  7SL  13  
7SL  O14  O2  O  0  1  N  N  N  23.574  -27.900  24.528  -2.908  -1.594   0.002  O14  7SL  14  
7SL  H1   H1  H  0  1  N  N  N  22.485  -19.227  24.641   5.508   0.670   0.002  H1   7SL  15  
7SL  H2   H2  H  0  1  N  N  N  24.082  -25.101  24.564  -0.064  -1.684   0.007  H2   7SL  16  
7SL  H3   H3  H  0  1  N  N  N  21.211  -30.405  26.359  -5.855   0.741  -0.002  H3   7SL  17  
7SL  H4   H4  H  0  1  N  N  N  22.059  -30.286  24.780  -5.293  -0.696  -0.890  H4   7SL  18  
7SL  H5   H5  H  0  1  N  N  N  22.968  -30.033  26.309  -5.294  -0.693   0.890  H5   7SL  19  
7SL  H6   H6  H  0  1  N  N  N  20.984  -21.310  25.203   3.181   2.030   0.000  H6   7SL  20  
7SL  H7   H7  H  0  1  N  N  N  24.851  -20.106  23.845   4.916  -1.881  -0.005  H7   7SL  21  
7SL  H8   H8  H  0  1  N  N  N  20.870  -28.118  26.182  -3.632   1.409  -0.003  H8   7SL  22  
7SL  H9   H9  H  0  1  N  N  N  20.267  -23.632  25.303   0.746   2.390  -0.002  H9   7SL  23  
#   #
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
7SL  C11  O12  SING  Y  N   1  
7SL  C11  C10  DOUB  Y  N   2  
7SL  O12  C08  SING  Y  N   3  
7SL  O14  C03  DOUB  N  N   4  
7SL  C10  C09  SING  Y  N   5  
7SL  C08  C09  DOUB  Y  N   6  
7SL  C08  C07  SING  N  N   7  
7SL  C13  C07  DOUB  Y  N   8  
7SL  C13  C04  SING  Y  N   9  
7SL  C07  N06  SING  Y  N  10  
7SL  C04  C03  SING  N  N  11  
7SL  C04  N05  DOUB  Y  N  12  
7SL  C03  N02  SING  N  N  13  
7SL  N06  N05  SING  Y  N  14  
7SL  N02  C01  SING  N  N  15  
7SL  C10  H1   SING  N  N  16  
7SL  C13  H2   SING  N  N  17  
7SL  C01  H3   SING  N  N  18  
7SL  C01  H4   SING  N  N  19  
7SL  C01  H5   SING  N  N  20  
7SL  C09  H6   SING  N  N  21  
7SL  C11  H7   SING  N  N  22  
7SL  N02  H8   SING  N  N  23  
7SL  N06  H9   SING  N  N  24  
#   #
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
7SL  InChI             InChI                 1.03   "InChI=1S/C9H9N3O2/c1-10-9(13)7-5-6(11-12-7)8-3-2-4-14-8/h2-5H,1H3,(H,10,13)(H,11,12)"  
7SL  InChIKey          InChI                 1.03   SBQQLWWZMIGHJH-UHFFFAOYSA-N  
7SL  SMILES_CANONICAL  CACTVS                3.385  "CNC(=O)c1cc([nH]n1)c2occc2"  
7SL  SMILES            CACTVS                3.385  "CNC(=O)c1cc([nH]n1)c2occc2"  
7SL  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CNC(=O)c1cc([nH]n1)c2ccco2"  
7SL  SMILES            "OpenEye OEToolkits"  2.0.7  "CNC(=O)c1cc([nH]n1)c2ccco2"  
#
_pdbx_chem_comp_identifier.comp_id          7SL
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "5-(furan-2-yl)-~{N}-methyl-1~{H}-pyrazole-3-carboxamide"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     7SL
_pdbx_chem_comp_synonyms.name        "5-(Furan-2-yl)-N-methyl-1H-pyrazole-3-carboxamide"
_pdbx_chem_comp_synonyms.provenance  PUBCHEM
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
7SL  "Create component"  2021-08-24  PDBE  
7SL  "Initial release"   2021-10-20  RCSB  
##
