data_MVC # _chem_comp.id MVC _chem_comp.name MONOVACCENIN _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H40 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "11.7 MAG" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-08 _chem_comp.pdbx_modified_date 2021-03-01 _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 356.540 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MVC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3ZQ8 _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 MVC C17 C17 C 0 1 N N N -12.418 -8.195 -15.264 10.541 1.547 0.027 C17 MVC 1 MVC C9 C9 C 0 1 N N N -13.709 -1.212 -16.219 2.698 -1.062 0.537 C9 MVC 2 MVC C8 C8 C 0 1 N N N -14.676 -1.241 -15.030 1.332 -1.578 0.078 C8 MVC 3 MVC C16 C16 C 0 1 N N N -12.044 -7.248 -16.401 9.141 1.164 -0.455 C16 MVC 4 MVC C10 C10 C 0 1 N N N -14.312 -1.796 -17.496 3.779 -2.077 0.161 C10 MVC 5 MVC C7 C7 C 0 1 N N N -13.966 -1.292 -13.688 0.251 -0.563 0.454 C7 MVC 6 MVC C24 C24 C 0 1 N N N -16.391 0.728 -5.762 -8.352 0.105 -0.403 C24 MVC 7 MVC C15 C15 C 0 1 N N N -13.269 -6.517 -16.956 8.902 -0.325 -0.196 C15 MVC 8 MVC C11 C11 C 0 1 N N N -13.489 -2.991 -18.039 5.144 -1.561 0.620 C11 MVC 9 MVC C6 C6 C 0 1 N N N -14.837 -0.808 -12.512 -1.114 -1.079 -0.006 C6 MVC 10 MVC C14 C14 C 0 1 N N N -12.974 -5.991 -18.364 7.501 -0.708 -0.678 C14 MVC 11 MVC C12 C12 C 0 1 N N N -14.274 -3.899 -18.770 6.210 -2.561 0.249 C12 MVC 12 MVC C5 C5 C 0 1 N N N -14.166 0.073 -11.435 -2.196 -0.064 0.370 C5 MVC 13 MVC C13 C13 C 0 1 N N N -14.053 -5.287 -18.902 7.266 -2.174 -0.422 C13 MVC 14 MVC C4 C4 C 0 1 N N N -15.041 0.045 -10.184 -3.561 -0.580 -0.089 C4 MVC 15 MVC C3 C3 C 0 1 N N N -14.455 0.709 -8.896 -4.642 0.435 0.287 C3 MVC 16 MVC C21 C21 C 0 1 N N N -15.900 2.741 -4.500 -10.797 0.551 -0.656 C21 MVC 17 MVC C22 C22 C 0 1 N N R -16.034 1.227 -4.366 -9.488 1.071 -0.060 C22 MVC 18 MVC O19 O19 O 0 1 N N N -16.626 0.321 -8.132 -6.072 -1.138 -0.730 O19 MVC 19 MVC C1 C1 C 0 1 N N N -15.590 0.947 -7.912 -5.987 -0.073 -0.165 C1 MVC 20 MVC O25 O25 O 0 1 N N N -15.246 0.849 -6.518 -7.091 0.657 0.060 O25 MVC 21 MVC O23 O23 O 0 1 N N N -17.074 0.871 -3.447 -9.616 1.170 1.360 O23 MVC 22 MVC O20 O20 O 0 1 N N N -15.458 3.275 -3.230 -11.834 1.509 -0.436 O20 MVC 23 MVC C18 C18 C 0 1 N N N ? ? ? 10.780 3.036 -0.232 C18 MVC 24 MVC C19 C19 C 0 1 N N N ? ? ? 12.181 3.420 0.250 C19 MVC 25 MVC H101 H101 H 0 0 N N N -15.331 -2.145 -17.274 3.568 -3.030 0.647 H101 MVC 26 MVC H102 H102 H 0 0 N N N -14.335 -1.009 -18.264 3.788 -2.216 -0.921 H102 MVC 27 MVC H91C H91C H 0 0 N N N -12.820 -1.804 -15.955 2.908 -0.110 0.050 H91C MVC 28 MVC H92C H92C H 0 0 N N N -13.434 -0.165 -16.415 2.689 -0.924 1.618 H92C MVC 29 MVC H111 H111 H 0 0 N N N -12.702 -2.600 -18.701 5.355 -0.609 0.133 H111 MVC 30 MVC H112 H112 H 0 0 N N N -13.044 -3.524 -17.186 5.136 -1.423 1.701 H112 MVC 31 MVC H81C H81C H 0 0 N N N -15.290 -0.329 -15.062 1.341 -1.716 -1.004 H81C MVC 32 MVC H82C H82C H 0 0 N N N -15.308 -2.137 -15.121 1.122 -2.531 0.564 H82C MVC 33 MVC H171 H171 H 0 0 N N N -13.489 -8.169 -15.012 10.626 1.346 1.095 H171 MVC 34 MVC H172 H172 H 0 0 N N N -12.194 -9.249 -15.486 11.284 0.961 -0.513 H172 MVC 35 MVC H161 H161 H 0 0 N N N -11.331 -6.503 -16.019 8.397 1.751 0.085 H161 MVC 36 MVC H162 H162 H 0 0 N N N -11.585 -7.833 -17.211 9.056 1.365 -1.523 H162 MVC 37 MVC H12 H12 H 0 1 N N N -15.134 -3.494 -19.283 6.102 -3.596 0.538 H12 MVC 38 MVC H71C H71C H 0 0 N N N -13.677 -2.335 -13.493 0.242 -0.425 1.535 H71C MVC 39 MVC H72C H72C H 0 0 N N N -13.078 -0.645 -13.746 0.462 0.389 -0.033 H72C MVC 40 MVC H241 H241 H 0 0 N N N -16.721 -0.321 -5.725 -8.530 -0.853 0.085 H241 MVC 41 MVC H242 H242 H 0 0 N N N -17.204 1.332 -6.192 -8.311 -0.039 -1.482 H242 MVC 42 MVC H22 H22 H 0 1 N N N -15.104 0.783 -3.980 -9.265 2.055 -0.474 H22 MVC 43 MVC H151 H151 H 0 0 N N N -14.119 -7.214 -16.999 9.645 -0.911 -0.736 H151 MVC 44 MVC H152 H152 H 0 0 N N N -13.517 -5.672 -16.297 8.986 -0.526 0.872 H152 MVC 45 MVC H13 H13 H 0 1 N N N -14.780 -5.852 -19.467 7.968 -2.907 -0.793 H13 MVC 46 MVC H61C H61C H 0 0 N N N -15.654 -0.213 -12.946 -1.106 -1.217 -1.087 H61C MVC 47 MVC H62C H62C H 0 0 N N N -15.209 -1.708 -12.000 -1.325 -2.032 0.481 H62C MVC 48 MVC H141 H141 H 0 0 N N N -12.107 -5.316 -18.311 6.758 -0.121 -0.138 H141 MVC 49 MVC H142 H142 H 0 0 N N N -12.753 -6.847 -19.018 7.417 -0.507 -1.746 H142 MVC 50 MVC H51C H51C H 0 0 N N N -13.165 -0.319 -11.201 -2.204 0.074 1.452 H51C MVC 51 MVC H52C H52C H 0 0 N N N -14.070 1.106 -11.802 -1.985 0.888 -0.116 H52C MVC 52 MVC H41C H41C H 0 0 N N N -15.971 0.580 -10.428 -3.553 -0.718 -1.170 H41C MVC 53 MVC H42C H42C H 0 0 N N N -15.229 -1.012 -9.945 -3.772 -1.533 0.398 H42C MVC 54 MVC H31C H31C H 0 0 N N N -13.704 0.044 -8.444 -4.651 0.573 1.368 H31C MVC 55 MVC H32C H32C H 0 0 N N N -13.981 1.667 -9.155 -4.432 1.387 -0.199 H32C MVC 56 MVC H211 H211 H 0 0 N N N -15.165 2.983 -5.282 -10.671 0.392 -1.727 H211 MVC 57 MVC H212 H212 H 0 0 N N N -16.872 3.179 -4.771 -11.065 -0.391 -0.178 H212 MVC 58 MVC H20 H20 H 0 1 N N N -15.369 4.219 -3.296 -12.695 1.245 -0.789 H20 MVC 59 MVC H23 H23 H 0 1 N N N -16.850 1.183 -2.578 -9.815 0.330 1.796 H23 MVC 60 MVC H181 H181 H 0 0 N N N ? ? ? 10.696 3.237 -1.300 H181 MVC 61 MVC H182 H182 H 0 0 N N N ? ? ? 10.037 3.623 0.308 H182 MVC 62 MVC H191 H191 H 0 0 N N N ? ? ? 12.351 4.480 0.065 H191 MVC 63 MVC H192 H192 H 0 0 N N N ? ? ? 12.265 3.218 1.318 H192 MVC 64 MVC H193 H193 H 0 0 N N N ? ? ? 12.924 2.833 -0.290 H193 MVC 65 # # 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 MVC C10 C9 SING N N 1 MVC C10 C11 SING N N 2 MVC C9 C8 SING N N 3 MVC C17 C16 SING N N 4 MVC C11 C12 SING N N 5 MVC C8 C7 SING N N 6 MVC C24 C22 SING N N 7 MVC C24 O25 SING N N 8 MVC C16 C15 SING N N 9 MVC C12 C13 DOUB N Z 10 MVC C7 C6 SING N N 11 MVC C15 C14 SING N N 12 MVC C13 C14 SING N N 13 MVC C6 C5 SING N N 14 MVC C5 C4 SING N N 15 MVC C4 C3 SING N N 16 MVC C3 C1 SING N N 17 MVC C21 C22 SING N N 18 MVC C21 O20 SING N N 19 MVC C22 O23 SING N N 20 MVC O19 C1 DOUB N N 21 MVC O25 C1 SING N N 22 MVC C17 C18 SING N N 23 MVC C18 C19 SING N N 24 MVC C10 H101 SING N N 25 MVC C10 H102 SING N N 26 MVC C9 H91C SING N N 27 MVC C9 H92C SING N N 28 MVC C11 H111 SING N N 29 MVC C11 H112 SING N N 30 MVC C8 H81C SING N N 31 MVC C8 H82C SING N N 32 MVC C17 H171 SING N N 33 MVC C17 H172 SING N N 34 MVC C16 H161 SING N N 35 MVC C16 H162 SING N N 36 MVC C12 H12 SING N N 37 MVC C7 H71C SING N N 38 MVC C7 H72C SING N N 39 MVC C24 H241 SING N N 40 MVC C24 H242 SING N N 41 MVC C22 H22 SING N N 42 MVC C15 H151 SING N N 43 MVC C15 H152 SING N N 44 MVC C13 H13 SING N N 45 MVC C6 H61C SING N N 46 MVC C6 H62C SING N N 47 MVC C14 H141 SING N N 48 MVC C14 H142 SING N N 49 MVC C5 H51C SING N N 50 MVC C5 H52C SING N N 51 MVC C4 H41C SING N N 52 MVC C4 H42C SING N N 53 MVC C3 H31C SING N N 54 MVC C3 H32C SING N N 55 MVC C21 H211 SING N N 56 MVC C21 H212 SING N N 57 MVC O20 H20 SING N N 58 MVC O23 H23 SING N N 59 MVC C18 H181 SING N N 60 MVC C18 H182 SING N N 61 MVC C19 H191 SING N N 62 MVC C19 H192 SING N N 63 MVC C19 H193 SING N N 64 # # 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 MVC SMILES ACDLabs 12.01 "O=C(OCC(O)CO)CCCCCCCCC\C=C/CCCCCC" MVC InChI InChI 1.03 "InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h7-8,20,22-23H,2-6,9-19H2,1H3/b8-7-/t20-/m1/s1" MVC InChIKey InChI 1.03 KJHYUSLWTPMFTN-WHXUGTBJSA-N MVC SMILES_CANONICAL CACTVS 3.385 "CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](O)CO" MVC SMILES CACTVS 3.370 "CCCCCCC=CCCCCCCCCCC(=O)OC[CH](O)CO" MVC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](CO)O" MVC SMILES "OpenEye OEToolkits" 1.7.2 "CCCCCCC=CCCCCCCCCCC(=O)OCC(CO)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 MVC "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2,3-dihydroxypropyl (11Z)-octadec-11-enoate" MVC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[(2R)-2,3-bis(oxidanyl)propyl] (Z)-octadec-11-enoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MVC "Create component" 2011-06-08 EBI MVC "Other modification" 2014-04-16 EBI MVC "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MVC _pdbx_chem_comp_synonyms.name "11.7 MAG" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##