data_STN # _chem_comp.id STN _chem_comp.name "2-{[FORMYL(HYDROXY)AMINO]METHYL}-4-METHYLPENTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H15 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-08-10 _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 189.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code STN _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 1GKC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 STN CD1 CD1 C 0 1 N N N 62.295 30.885 117.488 -0.340 -0.796 4.131 CD1 STN 1 STN CG CG C 0 1 N N N 63.038 29.608 117.942 -0.634 -0.190 2.757 CG STN 2 STN CN CN C 0 1 N N N 66.093 29.344 115.298 -0.690 -0.754 -0.182 CN STN 3 STN CA CA C 0 1 N N R 65.268 30.026 116.452 0.292 0.218 0.473 CA STN 4 STN CB CB C 0 1 N N N 64.019 29.134 116.841 0.621 -0.265 1.887 CB STN 5 STN CD2 CD2 C 0 1 N N N 61.951 28.564 118.122 -1.053 1.271 2.923 CD2 STN 6 STN C C C 0 1 N N N 66.274 30.187 117.629 1.557 0.280 -0.343 C STN 7 STN CM CM C 0 1 N N N 64.851 27.958 113.673 -0.255 -0.699 -2.579 CM STN 8 STN ON ON O 0 1 N N N 65.083 30.177 113.358 -2.097 0.583 -1.748 ON STN 9 STN N N N 0 1 N N N 65.323 29.140 114.074 -1.005 -0.291 -1.535 N STN 10 STN OM OM O 0 1 N N N 64.213 27.793 112.689 -0.516 -0.316 -3.699 OM STN 11 STN O O O 0 1 N N N 66.882 29.180 118.067 2.423 -0.545 -0.180 O STN 12 STN OXT OXT O 0 1 N Y N 66.450 31.428 118.131 1.722 1.254 -1.252 OXT STN 13 STN HD11 1HD1 H 0 0 N N N 61.589 31.226 118.281 -1.235 -0.743 4.750 HD11 STN 14 STN HD12 2HD1 H 0 0 N N N 61.782 30.741 116.509 -0.041 -1.838 4.012 HD12 STN 15 STN HD13 3HD1 H 0 0 N N N 63.003 31.692 117.187 0.465 -0.239 4.608 HD13 STN 16 STN HG HG H 0 1 N N N 63.577 29.785 118.901 -1.440 -0.747 2.279 HG STN 17 STN HCN1 1HCN H 0 0 N N N 66.541 28.385 115.647 -0.240 -1.746 -0.232 HCN1 STN 18 STN HCN2 2HCN H 0 0 N N N 67.025 29.918 115.087 -1.604 -0.799 0.408 HCN2 STN 19 STN HA HA H 0 1 N N N 64.920 31.031 116.118 -0.156 1.209 0.523 HA STN 20 STN HCB1 1HCB H 0 0 N N N 63.434 28.925 115.915 1.398 0.368 2.315 HCB1 STN 21 STN HCB2 2HCB H 0 0 N N N 64.384 28.115 117.110 0.974 -1.295 1.846 HCB2 STN 22 STN HD21 1HD2 H 0 0 N N N 62.487 27.643 118.450 -0.231 1.837 3.361 HD21 STN 23 STN HD22 2HD2 H 0 0 N N N 61.311 28.418 117.220 -1.305 1.690 1.949 HD22 STN 24 STN HD23 3HD2 H 0 0 N N N 61.132 28.879 118.810 -1.922 1.328 3.579 HD23 STN 25 STN HM HM H 0 1 N N N 65.069 27.077 114.299 0.577 -1.367 -2.416 HM STN 26 STN HN HN H 0 1 N N N 64.582 30.044 112.562 -2.130 0.763 -2.697 HN STN 27 STN HXT HXT H 0 1 N N N 67.063 31.526 118.849 2.533 1.295 -1.776 HXT STN 28 # 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 STN CD1 CG SING N N 1 STN CD1 HD11 SING N N 2 STN CD1 HD12 SING N N 3 STN CD1 HD13 SING N N 4 STN CG CB SING N N 5 STN CG CD2 SING N N 6 STN CG HG SING N N 7 STN CN CA SING N N 8 STN CN N SING N N 9 STN CN HCN1 SING N N 10 STN CN HCN2 SING N N 11 STN CA CB SING N N 12 STN CA C SING N N 13 STN CA HA SING N N 14 STN CB HCB1 SING N N 15 STN CB HCB2 SING N N 16 STN CD2 HD21 SING N N 17 STN CD2 HD22 SING N N 18 STN CD2 HD23 SING N N 19 STN C O DOUB N N 20 STN C OXT SING N N 21 STN CM N SING N N 22 STN CM OM DOUB N N 23 STN CM HM SING N N 24 STN ON N SING N N 25 STN ON HN SING N N 26 STN OXT HXT 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 STN SMILES ACDLabs 10.04 "O=C(O)C(CC(C)C)CN(O)C=O" STN SMILES_CANONICAL CACTVS 3.341 "CC(C)C[C@H](CN(O)C=O)C(O)=O" STN SMILES CACTVS 3.341 "CC(C)C[CH](CN(O)C=O)C(O)=O" STN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@H](CN(C=O)O)C(=O)O" STN SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(CN(C=O)O)C(=O)O" STN InChI InChI 1.03 "InChI=1S/C8H15NO4/c1-6(2)3-7(8(11)12)4-9(13)5-10/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t7-/m1/s1" STN InChIKey InChI 1.03 LFMOJNDZFCHHPV-SSDOTTSWSA-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 STN "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-{[formyl(hydroxy)amino]methyl}-4-methylpentanoic acid" STN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[(hydroxy-methanoyl-amino)methyl]-4-methyl-pentanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site STN "Create component" 2001-08-10 EBI STN "Modify descriptor" 2011-06-04 RCSB #