data_NGH # _chem_comp.id NGH _chem_comp.name "N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H20 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-08-06 _chem_comp.pdbx_modified_date 2011-06-04 _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 316.373 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NGH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 NGH C1 C1 C 0 1 Y N N 35.555 -20.602 15.922 0.465 1.102 1.744 C1 NGH 1 NGH C2 C2 C 0 1 Y N N 35.850 -21.585 15.059 0.650 0.679 3.046 C2 NGH 2 NGH C3 C3 C 0 1 Y N N 36.853 -22.398 15.262 -0.267 -0.180 3.632 C3 NGH 3 NGH C4 C4 C 0 1 Y N N 37.811 -22.202 16.261 -1.366 -0.617 2.906 C4 NGH 4 NGH C5 C5 C 0 1 Y N N 37.513 -21.184 17.156 -1.550 -0.186 1.607 C5 NGH 5 NGH C6 C6 C 0 1 Y N N 36.426 -20.423 16.989 -0.633 0.670 1.025 C6 NGH 6 NGH O1 O1 O 0 1 N N N 36.921 -23.566 14.538 -0.087 -0.599 4.912 O1 NGH 7 NGH C7 C7 C 0 1 N N N 37.343 -24.751 13.851 -1.182 -1.462 5.223 C7 NGH 8 NGH S1 S1 S 0 1 N N N 36.098 -18.991 18.051 -0.867 1.212 -0.634 S1 NGH 9 NGH O2 O2 O 0 1 N N N 36.845 -19.170 19.243 -2.255 1.064 -0.897 O2 NGH 10 NGH O3 O3 O 0 1 N N N 34.703 -18.923 18.234 -0.132 2.423 -0.752 O3 NGH 11 NGH N N N 0 1 N N R 36.565 -17.198 17.445 -0.103 0.125 -1.622 N NGH 12 NGH C9 C9 C 0 1 N N N 35.348 -16.443 16.840 -0.789 -1.105 -2.026 C9 NGH 13 NGH C10 C10 C 0 1 N N N 37.835 -16.695 16.585 1.257 0.392 -2.093 C10 NGH 14 NGH C11 C11 C 0 1 N N N 38.752 -17.462 15.574 2.249 -0.181 -1.114 C11 NGH 15 NGH N1 N1 N 0 1 N N N 39.691 -18.035 16.432 3.571 -0.055 -1.342 N1 NGH 16 NGH O4 O4 O 0 1 N N N 40.711 -18.724 15.839 4.503 -0.595 -0.423 O4 NGH 17 NGH O5 O5 O 0 1 N N N 38.338 -17.806 14.337 1.857 -0.758 -0.122 O5 NGH 18 NGH C12 C12 C 0 1 N N N 34.859 -15.111 17.546 -1.127 -1.035 -3.517 C12 NGH 19 NGH C13 C13 C 0 1 N N N 33.396 -15.294 18.084 -1.718 -2.371 -3.969 C13 NGH 20 NGH C14 C14 C 0 1 N N N 34.845 -13.890 16.612 -2.145 0.081 -3.757 C14 NGH 21 NGH H1 H1 H 0 1 N N N 34.656 -19.982 15.765 1.178 1.772 1.288 H1 NGH 22 NGH H2 H2 H 0 1 N N N 35.245 -21.730 14.148 1.508 1.017 3.608 H2 NGH 23 NGH H4 H4 H 0 1 N N N 38.732 -22.805 16.337 -2.081 -1.287 3.360 H4 NGH 24 NGH H5 H5 H 0 1 N N N 38.159 -20.974 18.025 -2.408 -0.522 1.043 H5 NGH 25 NGH H71 1H7 H 0 1 N N N 37.873 -25.173 14.736 -1.081 -1.824 6.246 H71 NGH 26 NGH H72 2H7 H 0 1 N N N 37.398 -25.697 13.264 -2.118 -0.912 5.123 H72 NGH 27 NGH H73 3H7 H 0 1 N N N 38.079 -24.214 13.208 -1.184 -2.308 4.536 H73 NGH 28 NGH H91 1H9 H 0 1 N N N 34.488 -17.148 16.760 -0.140 -1.960 -1.840 H91 NGH 29 NGH H92 2H9 H 0 1 N N N 35.552 -16.230 15.765 -1.708 -1.214 -1.450 H92 NGH 30 NGH H101 1H10 H 0 0 N N N 38.537 -16.265 17.337 1.401 -0.068 -3.070 H101 NGH 31 NGH H102 2H10 H 0 0 N N N 37.464 -15.809 16.018 1.408 1.469 -2.173 H102 NGH 32 NGH HN1 HN1 H 0 1 N N N 39.634 -17.954 17.447 3.885 0.406 -2.136 HN1 NGH 33 NGH HO4 HO4 H 0 1 N N N 41.350 -19.114 16.423 5.384 -0.397 -0.769 HO4 NGH 34 NGH H12 H12 H 0 1 N N N 35.590 -14.923 18.367 -0.220 -0.828 -4.085 H12 NGH 35 NGH H131 1H13 H 0 0 N N N 33.305 -16.180 18.755 -1.959 -2.321 -5.031 H131 NGH 36 NGH H132 2H13 H 0 0 N N N 33.052 -14.357 18.581 -0.993 -3.166 -3.798 H132 NGH 37 NGH H133 3H13 H 0 0 N N N 32.694 -15.624 17.283 -2.625 -2.578 -3.400 H133 NGH 38 NGH H141 1H14 H 0 0 N N N 34.239 -14.098 15.700 -3.057 -0.132 -3.199 H141 NGH 39 NGH H142 2H14 H 0 0 N N N 34.501 -12.953 17.109 -1.728 1.031 -3.423 H142 NGH 40 NGH H143 3H14 H 0 0 N N N 35.845 -13.742 16.141 -2.376 0.139 -4.821 H143 NGH 41 # 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 NGH C1 C2 DOUB Y N 1 NGH C1 C6 SING Y N 2 NGH C1 H1 SING N N 3 NGH C2 C3 SING Y N 4 NGH C2 H2 SING N N 5 NGH C3 C4 DOUB Y N 6 NGH C3 O1 SING N N 7 NGH C4 C5 SING Y N 8 NGH C4 H4 SING N N 9 NGH C5 C6 DOUB Y N 10 NGH C5 H5 SING N N 11 NGH C6 S1 SING N N 12 NGH O1 C7 SING N N 13 NGH C7 H71 SING N N 14 NGH C7 H72 SING N N 15 NGH C7 H73 SING N N 16 NGH S1 O2 DOUB N N 17 NGH S1 O3 DOUB N N 18 NGH S1 N SING N N 19 NGH N C9 SING N N 20 NGH N C10 SING N N 21 NGH C9 C12 SING N N 22 NGH C9 H91 SING N N 23 NGH C9 H92 SING N N 24 NGH C10 C11 SING N N 25 NGH C10 H101 SING N N 26 NGH C10 H102 SING N N 27 NGH C11 N1 SING N N 28 NGH C11 O5 DOUB N N 29 NGH N1 O4 SING N N 30 NGH N1 HN1 SING N N 31 NGH O4 HO4 SING N N 32 NGH C12 C13 SING N N 33 NGH C12 C14 SING N N 34 NGH C12 H12 SING N N 35 NGH C13 H131 SING N N 36 NGH C13 H132 SING N N 37 NGH C13 H133 SING N N 38 NGH C14 H141 SING N N 39 NGH C14 H142 SING N N 40 NGH C14 H143 SING N N 41 # 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 NGH SMILES ACDLabs 10.04 "O=C(NO)CN(S(=O)(=O)c1ccc(OC)cc1)CC(C)C" NGH SMILES_CANONICAL CACTVS 3.341 "COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)CC(=O)NO" NGH SMILES CACTVS 3.341 "COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)CC(=O)NO" NGH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[N@](CC(=O)NO)S(=O)(=O)c1ccc(cc1)OC" NGH SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(cc1)OC" NGH InChI InChI 1.03 "InChI=1S/C13H20N2O5S/c1-10(2)8-15(9-13(16)14-17)21(18,19)12-6-4-11(20-3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H,14,16)" NGH InChIKey InChI 1.03 JIRXORZYIXSWOB-UHFFFAOYSA-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 NGH "SYSTEMATIC NAME" ACDLabs 10.04 "N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-N~2~-(2-methylpropyl)glycinamide" NGH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NGH "Create component" 2003-08-06 RCSB NGH "Modify descriptor" 2011-06-04 RCSB #