data_2VQ # _chem_comp.id 2VQ _chem_comp.name "N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]sulfamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H11 N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-13 _chem_comp.pdbx_modified_date 2013-10-25 _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 249.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2VQ _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 4MO8 _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 2VQ S1 S1 S 0 1 N N N -5.272 1.016 16.392 -3.287 0.159 -0.106 S1 2VQ 1 2VQ O1 O1 O 0 1 N N N -4.695 1.319 17.664 -4.354 0.163 0.833 O1 2VQ 2 2VQ O2 O2 O 0 1 N N N -6.616 1.420 16.117 -2.920 1.300 -0.871 O2 2VQ 3 2VQ N5 N5 N 0 1 N N N -4.266 1.755 15.361 -1.932 -0.301 0.727 N5 2VQ 4 2VQ C1 C1 C 0 1 N N N -4.377 1.424 13.924 -0.652 -0.435 0.028 C1 2VQ 5 2VQ C2 C2 C 0 1 N N N -4.762 2.643 13.159 0.484 -0.496 1.050 C2 2VQ 6 2VQ N3 N3 N 0 1 Y N N -3.037 5.636 14.258 3.492 -1.505 -0.603 N3 2VQ 7 2VQ N4 N4 N 1 1 N N N -1.843 3.040 12.091 2.312 1.841 0.083 N4 2VQ 8 2VQ C3 C3 C 0 1 Y N N -2.517 3.889 12.995 2.569 0.392 -0.075 C3 2VQ 9 2VQ C4 C4 C 0 1 Y N N -2.046 5.046 13.556 3.638 -0.174 -0.666 C4 2VQ 10 2VQ C5 C5 C 0 1 Y N N -4.096 4.855 14.147 2.371 -1.787 0.005 C5 2VQ 11 2VQ C6 C6 C 0 1 N N N -5.378 5.087 14.830 1.843 -3.171 0.276 C6 2VQ 12 2VQ N2 N2 N 0 1 Y N N -3.833 3.760 13.388 1.765 -0.631 0.351 N2 2VQ 13 2VQ O4 O4 O -1 1 N N N -0.644 3.261 11.903 1.298 2.222 0.642 O4 2VQ 14 2VQ O5 O5 O 0 1 N N N -2.465 2.162 11.494 3.114 2.652 -0.344 O5 2VQ 15 2VQ N1 N1 N 0 1 N N N -5.164 -0.558 16.140 -3.625 -1.043 -1.194 N1 2VQ 16 2VQ H1 H1 H 0 1 N N N -3.333 1.534 15.646 -1.986 -0.481 1.679 H1 2VQ 17 2VQ H2 H2 H 0 1 N N N -5.144 0.647 13.785 -0.656 -1.349 -0.566 H2 2VQ 18 2VQ H3 H3 H 0 1 N N N -3.408 1.053 13.558 -0.504 0.423 -0.628 H3 2VQ 19 2VQ H4 H4 H 0 1 N N N -5.771 2.952 13.470 0.489 0.418 1.644 H4 2VQ 20 2VQ H5 H5 H 0 1 N N N -4.767 2.401 12.086 0.337 -1.355 1.706 H5 2VQ 21 2VQ H6 H6 H 0 1 N N N -1.041 5.427 13.453 4.469 0.353 -1.112 H6 2VQ 22 2VQ H7 H7 H 0 1 N N N -5.310 6.002 15.437 2.208 -3.517 1.244 H7 2VQ 23 2VQ H8 H8 H 0 1 N N N -6.176 5.202 14.082 0.753 -3.149 0.286 H8 2VQ 24 2VQ H9 H9 H 0 1 N N N -5.607 4.231 15.481 2.185 -3.851 -0.504 H9 2VQ 25 2VQ H10 H10 H 0 1 N N N -5.778 -1.039 16.766 -3.243 -1.013 -2.084 H10 2VQ 26 2VQ H11 H11 H 0 1 N N N -5.423 -0.763 15.196 -4.206 -1.777 -0.939 H11 2VQ 27 # 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 2VQ O5 N4 DOUB N N 1 2VQ O4 N4 SING N N 2 2VQ N4 C3 SING N N 3 2VQ C3 N2 SING Y N 4 2VQ C3 C4 DOUB Y N 5 2VQ C2 N2 SING N N 6 2VQ C2 C1 SING N N 7 2VQ N2 C5 SING Y N 8 2VQ C4 N3 SING Y N 9 2VQ C1 N5 SING N N 10 2VQ C5 N3 DOUB Y N 11 2VQ C5 C6 SING N N 12 2VQ N5 S1 SING N N 13 2VQ O2 S1 DOUB N N 14 2VQ N1 S1 SING N N 15 2VQ S1 O1 DOUB N N 16 2VQ N5 H1 SING N N 17 2VQ C1 H2 SING N N 18 2VQ C1 H3 SING N N 19 2VQ C2 H4 SING N N 20 2VQ C2 H5 SING N N 21 2VQ C4 H6 SING N N 22 2VQ C6 H7 SING N N 23 2VQ C6 H8 SING N N 24 2VQ C6 H9 SING N N 25 2VQ N1 H10 SING N N 26 2VQ N1 H11 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 2VQ SMILES ACDLabs 12.01 "[O-][N+](=O)c1cnc(n1CCNS(=O)(=O)N)C" 2VQ InChI InChI 1.03 "InChI=1S/C6H11N5O4S/c1-5-8-4-6(11(12)13)10(5)3-2-9-16(7,14)15/h4,9H,2-3H2,1H3,(H2,7,14,15)" 2VQ InChIKey InChI 1.03 AVSMSXHPIYIKIJ-UHFFFAOYSA-N 2VQ SMILES_CANONICAL CACTVS 3.385 "Cc1ncc(n1CCN[S](N)(=O)=O)[N+]([O-])=O" 2VQ SMILES CACTVS 3.385 "Cc1ncc(n1CCN[S](N)(=O)=O)[N+]([O-])=O" 2VQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ncc(n1CCNS(=O)(=O)N)[N+](=O)[O-]" 2VQ SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ncc(n1CCNS(=O)(=O)N)[N+](=O)[O-]" # 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 2VQ "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]sulfuric diamide" 2VQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-methyl-5-nitro-1-[2-(sulfamoylamino)ethyl]imidazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2VQ "Create component" 2013-09-13 RCSB 2VQ "Create component" 2013-10-22 RCSB 2VQ "Initial release" 2013-10-30 RCSB #