data_HVV # _chem_comp.id HVV _chem_comp.name "(4S,5R)-4,5-dihydroxy-5-[(3E,6E)-octa-3,6-dien-1-yl]pyrrolidin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H19 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "cerulenin, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-26 _chem_comp.pdbx_modified_date 2021-03-13 _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 225.284 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HVV _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 6E6T _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 HVV CAP C1 C 0 1 N N N 2.457 22.076 4.576 6.934 1.132 0.581 CAP HVV 1 HVV CAO C2 C 0 1 N N N 3.269 23.097 5.334 6.074 -0.016 0.120 CAO HVV 2 HVV CAN C3 C 0 1 N N N 4.091 22.614 6.499 4.855 0.208 -0.305 CAN HVV 3 HVV CAM C4 C 0 1 N N N 4.843 23.584 7.281 3.995 -0.940 -0.766 CAM HVV 4 HVV CAL C5 C 0 1 N N N 6.297 23.375 6.814 2.698 -0.937 0.003 CAL HVV 5 HVV CAK C6 C 0 1 N N N 7.287 24.106 7.571 1.556 -0.916 -0.639 CAK HVV 6 HVV CAJ C7 C 0 1 N N N 8.734 24.053 7.238 0.260 -0.912 0.130 CAJ HVV 7 HVV CAI C8 C 0 1 N N N 9.023 25.498 6.977 -0.587 0.285 -0.305 CAI HVV 8 HVV CAH C9 C 0 1 N N R 10.503 25.618 6.545 -1.903 0.289 0.476 CAH HVV 9 HVV OAC O1 O 0 1 N N N 10.792 24.799 5.431 -1.646 0.394 1.877 OAC HVV 10 HVV NAD N1 N 0 1 N N N 11.511 25.175 7.606 -2.666 -0.932 0.190 NAD HVV 11 HVV CAE C10 C 0 1 N N N 11.920 26.220 8.276 -3.967 -0.659 -0.014 CAE HVV 12 HVV OAB O2 O 0 1 N N N 12.766 26.167 9.211 -4.820 -1.485 -0.261 OAB HVV 13 HVV CAF C11 C 0 1 N N N 11.274 27.395 7.786 -4.211 0.829 0.109 CAF HVV 14 HVV CAG C12 C 0 1 N N S 10.914 27.045 6.282 -2.800 1.455 0.006 CAG HVV 15 HVV OAA O3 O 0 1 N N N 9.876 27.884 5.817 -2.500 1.820 -1.343 OAA HVV 16 HVV H1 H1 H 0 1 N N N 1.913 22.573 3.759 7.907 0.754 0.895 H1 HVV 17 HVV H2 H2 H 0 1 N N N 3.128 21.311 4.158 7.067 1.838 -0.239 H2 HVV 18 HVV H3 H3 H 0 1 N N N 1.738 21.600 5.259 6.451 1.635 1.419 H3 HVV 19 HVV H4 H4 H 0 1 N N N 3.261 24.139 5.050 6.462 -1.024 0.140 H4 HVV 20 HVV H5 H5 H 0 1 N N N 4.122 21.564 6.751 4.467 1.215 -0.325 H5 HVV 21 HVV H6 H6 H 0 1 N N N 4.505 24.609 7.067 3.786 -0.834 -1.830 H6 HVV 22 HVV H7 H7 H 0 1 N N N 4.743 23.383 8.358 4.518 -1.880 -0.591 H7 HVV 23 HVV H8 H8 H 0 1 N N N 6.556 22.732 5.986 2.711 -0.952 1.083 H8 HVV 24 HVV H10 H10 H 0 1 N N N 6.965 24.711 8.406 1.544 -0.900 -1.718 H10 HVV 25 HVV H12 H12 H 0 1 N N N 8.920 23.437 6.346 -0.284 -1.835 -0.071 H12 HVV 26 HVV H13 H13 H 0 1 N N N 9.328 23.668 8.080 0.471 -0.840 1.197 H13 HVV 27 HVV H14 H14 H 0 1 N N N 8.852 26.084 7.892 -0.043 1.208 -0.104 H14 HVV 28 HVV H15 H15 H 0 1 N N N 8.369 25.871 6.175 -0.798 0.213 -1.372 H15 HVV 29 HVV H16 H16 H 0 1 N N N 10.526 23.906 5.616 -1.103 -0.323 2.233 H16 HVV 30 HVV H17 H17 H 0 1 N N N 11.810 24.234 7.763 -2.282 -1.822 0.154 H17 HVV 31 HVV H18 H18 H 0 1 N N N 11.951 28.261 7.833 -4.845 1.181 -0.705 H18 HVV 32 HVV H19 H19 H 0 1 N N N 10.364 27.609 8.365 -4.664 1.063 1.072 H19 HVV 33 HVV H20 H20 H 0 1 N N N 11.816 27.093 5.654 -2.705 2.313 0.671 H20 HVV 34 HVV H21 H21 H 0 1 N N N 10.215 28.760 5.677 -3.038 2.548 -1.683 H21 HVV 35 # # 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 HVV CAP CAO SING N N 1 HVV CAO CAN DOUB N E 2 HVV OAC CAH SING N N 3 HVV OAA CAG SING N N 4 HVV CAG CAH SING N N 5 HVV CAG CAF SING N N 6 HVV CAN CAM SING N N 7 HVV CAH CAI SING N N 8 HVV CAH NAD SING N N 9 HVV CAL CAM SING N N 10 HVV CAL CAK DOUB N E 11 HVV CAI CAJ SING N N 12 HVV CAJ CAK SING N N 13 HVV NAD CAE SING N N 14 HVV CAF CAE SING N N 15 HVV CAE OAB DOUB N N 16 HVV CAP H1 SING N N 17 HVV CAP H2 SING N N 18 HVV CAP H3 SING N N 19 HVV CAO H4 SING N N 20 HVV CAN H5 SING N N 21 HVV CAM H6 SING N N 22 HVV CAM H7 SING N N 23 HVV CAL H8 SING N N 24 HVV CAK H10 SING N N 25 HVV CAJ H12 SING N N 26 HVV CAJ H13 SING N N 27 HVV CAI H14 SING N N 28 HVV CAI H15 SING N N 29 HVV OAC H16 SING N N 30 HVV NAD H17 SING N N 31 HVV CAF H18 SING N N 32 HVV CAF H19 SING N N 33 HVV CAG H20 SING N N 34 HVV OAA H21 SING N N 35 # # 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 HVV SMILES ACDLabs 12.01 "C\C=C\CC=[C@H]CCC1(NC(=O)CC1O)O" HVV InChI InChI 1.03 "InChI=1S/C12H19NO3/c1-2-3-4-5-6-7-8-12(16)10(14)9-11(15)13-12/h2-3,5-6,10,14,16H,4,7-9H2,1H3,(H,13,15)/b3-2+,6-5+/t10-,12+/m0/s1" HVV InChIKey InChI 1.03 VIMHNMLESUAQPL-JFDNTZKISA-N HVV SMILES_CANONICAL CACTVS 3.385 "C\C=C\C\C=C\CC[C@]1(O)NC(=O)C[C@@H]1O" HVV SMILES CACTVS 3.385 "CC=CCC=CCC[C]1(O)NC(=O)C[CH]1O" HVV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C/C=C/C/C=C/CC[C@]1([C@H](CC(=O)N1)O)O" HVV SMILES "OpenEye OEToolkits" 2.0.6 "CC=CCC=CCCC1(C(CC(=O)N1)O)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 HVV "SYSTEMATIC NAME" ACDLabs 12.01 "(4S,5R)-4,5-dihydroxy-5-[(3E,6E)-octa-3,6-dien-1-yl]pyrrolidin-2-one" HVV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{S},5~{R})-5-[(3~{E},6~{E})-octa-3,6-dienyl]-4,5-bis(oxidanyl)pyrrolidin-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HVV "Create component" 2018-07-26 RCSB HVV "Modify synonyms" 2018-07-26 RCSB HVV "Initial release" 2019-07-31 RCSB HVV "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HVV _pdbx_chem_comp_synonyms.name "cerulenin, bound form" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##