data_NYV
#

_chem_comp.id                                   NYV
_chem_comp.name                                 "1-(propan-2-yl)-1H-imidazole-4-sulfonamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H11 N3 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-05-29
_chem_comp.pdbx_modified_date                   2019-07-05
_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                       189.235
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NYV
_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       5QRW
_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
NYV  N1   N1   N  0  1  Y  N  N  23.019  11.763  3.581  -1.691   0.049   0.001  N1   NYV   1  
NYV  N3   N2   N  0  1  N  N  N  26.351  14.427  5.566   2.976  -1.018   0.738  N3   NYV   2  
NYV  C4   C1   C  0  1  Y  N  N  22.640  12.126  4.823  -1.368  -1.262   0.007  C4   NYV   3  
NYV  C5   C2   C  0  1  Y  N  N  24.752  12.412  4.767   0.480  -0.148  -0.027  C5   NYV   4  
NYV  C6   C3   C  0  1  Y  N  N  24.376  11.956  3.536  -0.519   0.755  -0.021  C6   NYV   5  
NYV  C1   C4   C  0  1  N  N  N  22.662   9.994  1.887  -3.803   0.131  -1.229  C1   NYV   6  
NYV  C2   C5   C  0  1  N  N  N  22.138  11.280  2.498  -3.044   0.611   0.010  C2   NYV   7  
NYV  C3   C6   C  0  1  N  N  N  21.879  12.385  1.499  -3.780   0.149   1.269  C3   NYV   8  
NYV  N2   N3   N  0  1  Y  N  N  23.669  12.515  5.543  -0.068  -1.372  -0.010  N2   NYV   9  
NYV  O1   O1   O  0  1  N  N  N  26.517  12.222  6.614   2.382   1.377   0.745  O1   NYV  10  
NYV  O2   O2   O  0  1  N  N  N  27.263  12.550  4.285   2.610   0.136  -1.413  O2   NYV  11  
NYV  S1   S1   S  0  1  N  N  N  26.343  12.844  5.339   2.204   0.215  -0.053  S1   NYV  12  
NYV  H1   H1   H  0  1  N  N  N  25.714  14.662  6.300   2.464  -1.754   1.107  H1   NYV  13  
NYV  H2   H2   H  0  1  N  N  N  27.273  14.723  5.817   3.942  -1.004   0.832  H2   NYV  14  
NYV  H3   H3   H  0  1  N  N  N  21.621  12.100  5.181  -2.069  -2.083   0.023  H3   NYV  15  
NYV  H4   H4   H  0  1  N  N  N  25.023  11.781  2.689  -0.415   1.830  -0.031  H4   NYV  16  
NYV  H5   H5   H  0  1  N  N  N  22.822   9.249  2.680  -3.279   0.460  -2.126  H5   NYV  17  
NYV  H6   H6   H  0  1  N  N  N  21.930   9.607  1.163  -3.862  -0.957  -1.221  H6   NYV  18  
NYV  H7   H7   H  0  1  N  N  N  23.615  10.193  1.374  -4.810   0.549  -1.223  H7   NYV  19  
NYV  H8   H8   H  0  1  N  N  N  21.168  11.037  2.956  -2.986   1.699   0.001  H8   NYV  20  
NYV  H9   H9   H  0  1  N  N  N  21.503  13.275  2.025  -3.838  -0.939   1.278  H9   NYV  21  
NYV  H10  H10  H  0  1  N  N  N  22.815  12.635  0.978  -3.239   0.491   2.152  H10  NYV  22  
NYV  H11  H11  H  0  1  N  N  N  21.130  12.049  0.767  -4.787   0.567   1.276  H11  NYV  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
NYV  C3  C2   SING  N  N   1  
NYV  C1  C2   SING  N  N   2  
NYV  C2  N1   SING  N  N   3  
NYV  C6  N1   SING  Y  N   4  
NYV  C6  C5   DOUB  Y  N   5  
NYV  N1  C4   SING  Y  N   6  
NYV  O2  S1   DOUB  N  N   7  
NYV  C5  S1   SING  N  N   8  
NYV  C5  N2   SING  Y  N   9  
NYV  C4  N2   DOUB  Y  N  10  
NYV  S1  N3   SING  N  N  11  
NYV  S1  O1   DOUB  N  N  12  
NYV  N3  H1   SING  N  N  13  
NYV  N3  H2   SING  N  N  14  
NYV  C4  H3   SING  N  N  15  
NYV  C6  H4   SING  N  N  16  
NYV  C1  H5   SING  N  N  17  
NYV  C1  H6   SING  N  N  18  
NYV  C1  H7   SING  N  N  19  
NYV  C2  H8   SING  N  N  20  
NYV  C3  H9   SING  N  N  21  
NYV  C3  H10  SING  N  N  22  
NYV  C3  H11  SING  N  N  23  
#   #
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
NYV  SMILES            ACDLabs               12.01  "n1(cnc(S(N)(=O)=O)c1)C(C)C"  
NYV  InChI             InChI                 1.03   "InChI=1S/C6H11N3O2S/c1-5(2)9-3-6(8-4-9)12(7,10)11/h3-5H,1-2H3,(H2,7,10,11)"  
NYV  InChIKey          InChI                 1.03   DEJLCHRMKBBNPV-UHFFFAOYSA-N  
NYV  SMILES_CANONICAL  CACTVS                3.385  "CC(C)n1cnc(c1)[S](N)(=O)=O"  
NYV  SMILES            CACTVS                3.385  "CC(C)n1cnc(c1)[S](N)(=O)=O"  
NYV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(C)n1cc(nc1)S(=O)(=O)N"  
NYV  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(C)n1cc(nc1)S(=O)(=O)N"  
#   #
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
NYV  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-(propan-2-yl)-1H-imidazole-4-sulfonamide"  
NYV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  1-propan-2-ylimidazole-4-sulfonamide  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NYV  "Create component"  2019-05-29  RCSB  
NYV  "Initial release"   2019-07-10  RCSB  
##
