data_AN0 # _chem_comp.id AN0 _chem_comp.name N-ACETYL-L-NORVALINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H13 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-08 _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 159.183 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AN0 _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 1ZQ8 _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 AN0 CA CA C 0 1 N N S 109.594 42.293 82.552 0.274 -0.309 -0.257 CA AN0 1 AN0 C C C 0 1 N N N 109.635 43.060 81.227 -0.182 -1.698 0.108 C AN0 2 AN0 O O O 0 1 N N N 108.556 43.459 80.744 -1.120 -1.849 0.855 O AN0 3 AN0 OXT OXT O 0 1 N N N 110.746 43.253 80.685 0.453 -2.767 -0.397 OXT AN0 4 AN0 CB CB C 0 1 N N N 109.442 43.259 83.733 1.727 -0.117 0.182 CB AN0 5 AN0 CG CG C 0 1 N N N 108.175 44.075 83.727 2.229 1.246 -0.298 CG AN0 6 AN0 CD CD C 0 1 N N N 108.082 44.951 84.967 3.682 1.437 0.142 CD AN0 7 AN0 N1 N1 N 0 1 N N N 110.950 41.828 82.852 -0.574 0.677 0.418 N1 AN0 8 AN0 C1 C1 C 0 1 N N N 111.500 40.658 82.553 -1.743 1.054 -0.139 C1 AN0 9 AN0 O1 O1 O 0 1 N N N 110.873 39.772 81.976 -2.092 0.577 -1.198 O1 AN0 10 AN0 C2 C2 C 0 1 N N N 112.947 40.534 82.990 -2.615 2.068 0.556 C2 AN0 11 AN0 HA HA H 0 1 N N N 108.801 41.537 82.450 0.200 -0.174 -1.336 HA AN0 12 AN0 HXT HXT H 0 1 N N N 110.625 43.736 79.876 0.160 -3.659 -0.163 HXT AN0 13 AN0 HB1 1HB H 0 1 N N N 110.274 43.975 83.659 2.344 -0.905 -0.250 HB1 AN0 14 AN0 HB2 2HB H 0 1 N N N 109.451 42.662 84.657 1.787 -0.164 1.270 HB2 AN0 15 AN0 HG1 1HG H 0 1 N N N 107.316 43.388 83.718 1.612 2.033 0.134 HG1 AN0 16 AN0 HG2 2HG H 0 1 N N N 108.169 44.718 82.835 2.170 1.293 -1.385 HG2 AN0 17 AN0 HD1 1HD H 0 1 N N N 107.163 45.554 84.922 3.742 1.390 1.229 HD1 AN0 18 AN0 HD2 2HD H 0 1 N N N 108.956 45.617 85.011 4.300 0.650 -0.291 HD2 AN0 19 AN0 HD3 3HD H 0 1 N N N 108.060 44.316 85.865 4.040 2.408 -0.200 HD3 AN0 20 AN0 HN1 HN1 H 0 1 N N N 111.535 42.473 83.344 -0.295 1.058 1.265 HN1 AN0 21 AN0 H21 1H2 H 0 1 N N N 113.076 39.609 83.571 -2.141 2.379 1.486 H21 AN0 22 AN0 H22 2H2 H 0 1 N N N 113.217 41.399 83.613 -2.750 2.934 -0.091 H22 AN0 23 AN0 H23 3H2 H 0 1 N N N 113.597 40.504 82.103 -3.586 1.623 0.774 H23 AN0 24 # 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 AN0 CA C SING N N 1 AN0 CA CB SING N N 2 AN0 CA N1 SING N N 3 AN0 CA HA SING N N 4 AN0 C O DOUB N N 5 AN0 C OXT SING N N 6 AN0 OXT HXT SING N N 7 AN0 CB CG SING N N 8 AN0 CB HB1 SING N N 9 AN0 CB HB2 SING N N 10 AN0 CG CD SING N N 11 AN0 CG HG1 SING N N 12 AN0 CG HG2 SING N N 13 AN0 CD HD1 SING N N 14 AN0 CD HD2 SING N N 15 AN0 CD HD3 SING N N 16 AN0 N1 C1 SING N N 17 AN0 N1 HN1 SING N N 18 AN0 C1 O1 DOUB N N 19 AN0 C1 C2 SING N N 20 AN0 C2 H21 SING N N 21 AN0 C2 H22 SING N N 22 AN0 C2 H23 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 AN0 SMILES ACDLabs 10.04 "O=C(NC(C(=O)O)CCC)C" AN0 SMILES_CANONICAL CACTVS 3.341 "CCC[C@H](NC(C)=O)C(O)=O" AN0 SMILES CACTVS 3.341 "CCC[CH](NC(C)=O)C(O)=O" AN0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC[C@@H](C(=O)O)NC(=O)C" AN0 SMILES "OpenEye OEToolkits" 1.5.0 "CCCC(C(=O)O)NC(=O)C" AN0 InChI InChI 1.03 "InChI=1S/C7H13NO3/c1-3-4-6(7(10)11)8-5(2)9/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1" AN0 InChIKey InChI 1.03 BSYFPUSAWVWWDG-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 AN0 "SYSTEMATIC NAME" ACDLabs 10.04 N-acetyl-L-norvaline AN0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-acetamidopentanoic 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 AN0 "Create component" 2005-06-08 RCSB AN0 "Modify descriptor" 2011-06-04 RCSB #