data_V6F # _chem_comp.id V6F _chem_comp.name "(4R)-1-acetyl-4-hydroxy-N-methyl-L-prolinamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-04 _chem_comp.pdbx_modified_date 2014-09-05 _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 186.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V6F _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 4AWJ _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 V6F O01 O01 O 0 1 N N N -10.536 78.753 1.248 2.535 -1.928 -0.775 O01 V6F 1 V6F C02 C02 C 0 1 N N R -9.155 78.578 1.490 1.769 -1.737 0.417 C02 V6F 2 V6F C03 C03 C 0 1 N N N -8.737 79.643 2.495 0.254 -1.922 0.139 C03 V6F 3 V6F C04 C04 C 0 1 N N S -8.417 80.891 1.674 -0.166 -0.546 -0.420 C04 V6F 4 V6F C05 C05 C 0 1 N N N -7.129 81.518 2.219 -1.532 -0.177 0.098 C05 V6F 5 V6F N06 N06 N 0 1 N N N -7.339 82.546 3.158 -2.634 -0.702 -0.473 N06 V6F 6 V6F C07 C07 C 0 1 N N N -6.164 83.187 3.716 -3.962 -0.343 0.031 C07 V6F 7 V6F O08 O08 O 0 1 N N N -6.017 81.181 1.885 -1.640 0.592 1.030 O08 V6F 8 V6F N09 N09 N 0 1 N N N -8.204 80.402 0.289 0.827 0.434 0.044 N09 V6F 9 V6F C10 C10 C 0 1 N N N -7.850 81.287 -0.746 0.826 1.750 -0.247 C10 V6F 10 V6F C11 C11 C 0 1 N N N -7.656 80.705 -2.133 1.910 2.643 0.299 C11 V6F 11 V6F O12 O12 O 0 1 N N N -7.713 82.472 -0.504 -0.047 2.216 -0.948 O12 V6F 12 V6F C13 C13 C 0 1 N N N -8.419 78.953 0.193 1.822 -0.260 0.881 C13 V6F 13 V6F H01 H01 H 0 1 N N N -10.833 78.103 0.623 3.488 -1.822 -0.650 H01 V6F 14 V6F H02 H02 H 0 1 N N N -8.890 77.566 1.830 2.106 -2.408 1.207 H02 V6F 15 V6F H031 H031 H 0 0 N N N -9.557 79.848 3.199 0.090 -2.705 -0.601 H031 V6F 16 V6F H032 H032 H 0 0 N N N -7.848 79.314 3.054 -0.283 -2.144 1.061 H032 V6F 17 V6F H131 H131 H 0 0 N N N -7.458 78.422 0.126 1.552 -0.184 1.934 H131 V6F 18 V6F H132 H132 H 0 0 N N N -9.034 78.710 -0.686 2.816 0.155 0.712 H132 V6F 19 V6F H04 H04 H 0 1 N N N -9.248 81.610 1.721 -0.179 -0.577 -1.510 H04 V6F 20 V6F H06 H06 H 0 1 N N N -8.261 82.823 3.429 -2.548 -1.317 -1.218 H06 V6F 21 V6F H071 H071 H 0 0 N N N -6.474 83.965 4.430 -4.044 -0.635 1.078 H071 V6F 22 V6F H072 H072 H 0 0 N N N -5.549 82.437 4.235 -4.106 0.734 -0.059 H072 V6F 23 V6F H073 H073 H 0 0 N N N -5.577 83.645 2.906 -4.724 -0.862 -0.551 H073 V6F 24 V6F H111 H111 H 0 0 N N N -7.385 81.508 -2.834 2.599 2.051 0.902 H111 V6F 25 V6F H112 H112 H 0 0 N N N -6.852 79.955 -2.107 2.453 3.103 -0.527 H112 V6F 26 V6F H113 H113 H 0 0 N N N -8.591 80.229 -2.465 1.463 3.421 0.918 H113 V6F 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 V6F O01 C02 SING N N 1 V6F C02 C03 SING N N 2 V6F C02 C13 SING N N 3 V6F C03 C04 SING N N 4 V6F C04 C05 SING N N 5 V6F C04 N09 SING N N 6 V6F C05 N06 SING N N 7 V6F C05 O08 DOUB N N 8 V6F N06 C07 SING N N 9 V6F N09 C10 SING N N 10 V6F N09 C13 SING N N 11 V6F C10 C11 SING N N 12 V6F C10 O12 DOUB N N 13 V6F O01 H01 SING N N 14 V6F C02 H02 SING N N 15 V6F C03 H031 SING N N 16 V6F C03 H032 SING N N 17 V6F C13 H131 SING N N 18 V6F C13 H132 SING N N 19 V6F C04 H04 SING N N 20 V6F N06 H06 SING N N 21 V6F C07 H071 SING N N 22 V6F C07 H072 SING N N 23 V6F C07 H073 SING N N 24 V6F C11 H111 SING N N 25 V6F C11 H112 SING N N 26 V6F C11 H113 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 V6F SMILES ACDLabs 12.01 "O=C(N1C(C(=O)NC)CC(O)C1)C" V6F InChI InChI 1.03 "InChI=1S/C8H14N2O3/c1-5(11)10-4-6(12)3-7(10)8(13)9-2/h6-7,12H,3-4H2,1-2H3,(H,9,13)/t6-,7+/m1/s1" V6F InChIKey InChI 1.03 XAZYBLFYZNUKHD-RQJHMYQMSA-N V6F SMILES_CANONICAL CACTVS 3.385 "CNC(=O)[C@@H]1C[C@@H](O)CN1C(C)=O" V6F SMILES CACTVS 3.385 "CNC(=O)[CH]1C[CH](O)CN1C(C)=O" V6F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)N1C[C@@H](C[C@H]1C(=O)NC)O" V6F SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)N1CC(CC1C(=O)NC)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 V6F "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-1-acetyl-4-hydroxy-N-methyl-L-prolinamide" V6F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,4R)-1-ethanoyl-N-methyl-4-oxidanyl-pyrrolidine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site V6F "Create component" 2012-06-04 EBI V6F "Initial release" 2012-11-09 RCSB V6F "Modify descriptor" 2014-09-05 RCSB #