data_SN0 # _chem_comp.id SN0 _chem_comp.name "N-(3-CARBOXYPROPANOYL)-L-NORVALINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H15 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-01-16 _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 217.219 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SN0 _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 2FG6 _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 SN0 CA CA C 0 1 N N S 44.822 -69.361 -21.769 1.974 -0.222 -0.247 CA SN0 1 SN0 C C C 0 1 N N N 45.967 -68.923 -22.694 2.296 -1.618 0.220 C SN0 2 SN0 O O O 0 1 N N N 46.977 -68.398 -22.165 3.421 -2.222 -0.194 O SN0 3 SN0 OXT OXT O 0 1 N N N 45.851 -69.110 -23.929 1.542 -2.193 0.968 OXT SN0 4 SN0 CB CB C 0 1 N N N 45.361 -70.283 -20.672 3.088 0.732 0.190 CB SN0 5 SN0 CG CG C 0 1 N N N 46.090 -71.508 -21.187 2.825 2.123 -0.390 CG SN0 6 SN0 CD CD C 0 1 N N N 46.674 -72.308 -20.042 3.939 3.077 0.046 CD SN0 7 SN0 N1 N1 N 0 1 N N N 43.668 -69.987 -22.429 0.704 0.209 0.341 N1 SN0 8 SN0 C1 C1 C 0 1 N N N 42.491 -69.382 -22.570 -0.460 -0.119 -0.254 C1 SN0 9 SN0 O1 O1 O 0 1 N N N 42.270 -68.269 -22.095 -0.456 -0.772 -1.276 O1 SN0 10 SN0 C2 C2 C 0 1 N N N 41.491 -70.163 -23.346 -1.767 0.324 0.352 C2 SN0 11 SN0 C3 C3 C 0 1 N N N 40.138 -69.489 -23.310 -2.925 -0.177 -0.513 C3 SN0 12 SN0 C4 C4 C 0 1 N N N 39.200 -70.042 -24.343 -4.232 0.267 0.092 C4 SN0 13 SN0 OD1 OD1 O 0 1 N N N 39.405 -71.145 -24.919 -5.392 -0.060 -0.500 OD1 SN0 14 SN0 OD2 OD2 O 0 1 N N N 38.206 -69.320 -24.576 -4.237 0.917 1.111 OD2 SN0 15 SN0 HA HA H 0 1 N N N 44.428 -68.425 -21.347 1.893 -0.212 -1.334 HA SN0 16 SN0 HO HO H 0 1 N N N 47.609 -68.178 -22.839 3.628 -3.117 0.106 HO SN0 17 SN0 HB1 1HB H 0 1 N N N 44.490 -70.647 -20.107 4.047 0.362 -0.174 HB1 SN0 18 SN0 HB2 2HB H 0 1 N N N 46.067 -69.703 -20.060 3.111 0.790 1.278 HB2 SN0 19 SN0 HG1 1HG H 0 1 N N N 46.910 -71.181 -21.843 1.867 2.493 -0.026 HG1 SN0 20 SN0 HG2 2HG H 0 1 N N N 45.381 -72.140 -21.741 2.803 2.065 -1.479 HG2 SN0 21 SN0 HD1A 1HD H 0 0 N N N 45.987 -72.275 -19.184 3.962 3.135 1.135 HD1A SN0 22 SN0 HD2 2HD H 0 1 N N N 47.644 -71.878 -19.752 4.898 2.707 -0.318 HD2 SN0 23 SN0 HD3 3HD H 0 1 N N N 46.816 -73.352 -20.358 3.752 4.068 -0.367 HD3 SN0 24 SN0 HN1 HN1 H 0 1 N N N 43.772 -70.914 -22.790 0.700 0.731 1.159 HN1 SN0 25 SN0 H21 1H2 H 0 1 N N N 41.399 -71.163 -22.898 -1.860 -0.086 1.357 H21 SN0 26 SN0 H22 2H2 H 0 1 N N N 41.827 -70.238 -24.391 -1.794 1.413 0.400 H22 SN0 27 SN0 H31 1H3 H 0 1 N N N 40.286 -68.420 -23.525 -2.833 0.234 -1.518 H31 SN0 28 SN0 H32 2H3 H 0 1 N N N 39.695 -69.646 -22.315 -2.898 -1.265 -0.561 H32 SN0 29 SN0 HD1 HD1 H 0 1 N N N 38.700 -71.318 -25.532 -6.230 0.224 -0.112 HD1 SN0 30 # 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 SN0 CA C SING N N 1 SN0 CA CB SING N N 2 SN0 CA N1 SING N N 3 SN0 CA HA SING N N 4 SN0 C O SING N N 5 SN0 C OXT DOUB N N 6 SN0 O HO SING N N 7 SN0 CB CG SING N N 8 SN0 CB HB1 SING N N 9 SN0 CB HB2 SING N N 10 SN0 CG CD SING N N 11 SN0 CG HG1 SING N N 12 SN0 CG HG2 SING N N 13 SN0 CD HD1A SING N N 14 SN0 CD HD2 SING N N 15 SN0 CD HD3 SING N N 16 SN0 N1 C1 SING N N 17 SN0 N1 HN1 SING N N 18 SN0 C1 O1 DOUB N N 19 SN0 C1 C2 SING N N 20 SN0 C2 C3 SING N N 21 SN0 C2 H21 SING N N 22 SN0 C2 H22 SING N N 23 SN0 C3 C4 SING N N 24 SN0 C3 H31 SING N N 25 SN0 C3 H32 SING N N 26 SN0 C4 OD1 SING N N 27 SN0 C4 OD2 DOUB N N 28 SN0 OD1 HD1 SING N N 29 # 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 SN0 SMILES ACDLabs 10.04 "O=C(NC(C(=O)O)CCC)CCC(=O)O" SN0 SMILES_CANONICAL CACTVS 3.341 "CCC[C@H](NC(=O)CCC(O)=O)C(O)=O" SN0 SMILES CACTVS 3.341 "CCC[CH](NC(=O)CCC(O)=O)C(O)=O" SN0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC[C@@H](C(=O)O)NC(=O)CCC(=O)O" SN0 SMILES "OpenEye OEToolkits" 1.5.0 "CCCC(C(=O)O)NC(=O)CCC(=O)O" SN0 InChI InChI 1.03 "InChI=1S/C9H15NO5/c1-2-3-6(9(14)15)10-7(11)4-5-8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1" SN0 InChIKey InChI 1.03 HRAPDLBXHOBAKA-LURJTMIESA-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 SN0 "SYSTEMATIC NAME" ACDLabs 10.04 "N-(3-carboxypropanoyl)-L-norvaline" SN0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[(4-hydroxy-4-oxo-butanoyl)amino]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 SN0 "Create component" 2006-01-16 RCSB SN0 "Modify descriptor" 2011-06-04 RCSB #