data_MV1 # _chem_comp.id MV1 _chem_comp.name "(2S)-2,4-dihydroxy-3,3-dimethyl-N-[3-(nonylamino)-3-oxopropyl]butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H36 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-15 _chem_comp.pdbx_modified_date 2011-08-12 _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 344.489 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MV1 _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 3AVQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 MV1 C C C 0 1 N N N 59.701 38.408 -1.074 0.068 -0.579 0.176 C MV1 1 MV1 N N N 0 1 N N N 58.789 38.186 1.780 -3.649 -0.097 0.580 N MV1 2 MV1 C1 C1 C 0 1 N N N 61.210 35.626 2.698 -6.948 0.276 -0.354 C1 MV1 3 MV1 C2 C2 C 0 1 N N N 61.470 34.636 3.841 -8.164 1.103 0.067 C2 MV1 4 MV1 O2 O2 O 0 1 N N N 62.720 33.968 3.651 -8.952 1.411 -1.085 O2 MV1 5 MV1 C3 C3 C 0 1 N N N 62.455 36.486 2.468 -7.417 -1.023 -1.013 C3 MV1 6 MV1 C4 C4 C 0 1 N N N 60.883 34.839 1.426 -6.106 1.078 -1.349 C4 MV1 7 MV1 C5 C5 C 0 1 N N S 59.989 36.492 3.035 -6.104 -0.053 0.879 C5 MV1 8 MV1 C6 C6 C 0 1 N N N 59.971 37.854 2.315 -4.830 -0.734 0.449 C6 MV1 9 MV1 C8 C8 C 0 1 N N N 58.646 39.451 1.048 -2.401 -0.798 0.267 C8 MV1 10 MV1 C9 C9 C 0 1 N N N 58.523 39.167 -0.452 -1.216 0.142 0.498 C9 MV1 11 MV1 N15 N15 N 0 1 N N N 59.662 37.076 -1.056 1.249 0.057 0.306 N15 MV1 12 MV1 C16 C16 C 0 1 N N N 60.759 36.320 -1.674 2.497 -0.643 -0.006 C16 MV1 13 MV1 C17 C17 C 0 1 N N N 60.247 34.971 -2.194 3.681 0.297 0.224 C17 MV1 14 MV1 C18 C18 C 0 1 N N N 61.017 34.586 -3.459 4.984 -0.435 -0.102 C18 MV1 15 MV1 C19 C19 C 0 1 N N N 60.990 35.666 -4.547 6.169 0.506 0.128 C19 MV1 16 MV1 C20 C20 C 0 1 N N N 59.681 35.744 -5.342 7.472 -0.226 -0.198 C20 MV1 17 MV1 C21 C21 C 0 1 N N N 58.487 35.716 -4.387 8.657 0.714 0.032 C21 MV1 18 MV1 C22 C22 C 0 1 N N N 57.565 36.936 -4.442 9.960 -0.017 -0.294 C22 MV1 19 MV1 C23 C23 C 0 1 N N N 56.555 36.786 -3.301 11.145 0.923 -0.064 C23 MV1 20 MV1 C24 C24 C 0 1 N N N 56.068 38.123 -2.738 12.448 0.191 -0.390 C24 MV1 21 MV1 O25 O25 O 0 1 N N N 60.597 39.028 -1.643 0.038 -1.732 -0.197 O25 MV1 22 MV1 "O5'" O5* O 0 1 N N N 58.804 35.780 2.671 -5.787 1.153 1.576 O5* MV1 23 MV1 "O6'" O6* O 0 1 N N N 60.956 38.566 2.252 -4.867 -1.853 -0.016 O6* MV1 24 MV1 HN HN H 0 1 N N N 58.005 37.573 1.879 -3.625 0.824 0.881 HN MV1 25 MV1 H2 H2 H 0 1 N N N 61.496 35.185 4.794 -8.764 0.532 0.775 H2 MV1 26 MV1 H2A H2A H 0 1 N N N 60.662 33.890 3.862 -7.830 2.028 0.536 H2A MV1 27 MV1 HO2 HO2 H 0 1 N N N 62.866 33.359 4.366 -9.742 1.934 -0.892 HO2 MV1 28 MV1 H3 H3 H 0 1 N N N 62.266 37.195 1.648 -7.956 -0.790 -1.931 H3 MV1 29 MV1 H3A H3A H 0 1 N N N 62.690 37.043 3.387 -6.552 -1.644 -1.247 H3A MV1 30 MV1 H3B H3B H 0 1 N N N 63.304 35.838 2.204 -8.075 -1.559 -0.330 H3B MV1 31 MV1 H4 H4 H 0 1 N N N 60.695 35.539 0.599 -5.772 2.003 -0.879 H4 MV1 32 MV1 H4A H4A H 0 1 N N N 61.732 34.189 1.169 -5.239 0.489 -1.649 H4A MV1 33 MV1 H4B H4B H 0 1 N N N 59.987 34.223 1.596 -6.707 1.312 -2.227 H4B MV1 34 MV1 H5 H5 H 0 1 N N N 60.040 36.697 4.115 -6.665 -0.716 1.537 H5 MV1 35 MV1 H8 H8 H 0 1 N N N 57.744 39.975 1.396 -2.303 -1.671 0.912 H8 MV1 36 MV1 H8A H8A H 0 1 N N N 59.530 40.080 1.230 -2.414 -1.116 -0.776 H8A MV1 37 MV1 H9 H9 H 0 1 N N N 58.442 40.135 -0.968 -1.202 0.460 1.540 H9 MV1 38 MV1 H9A H9A H 0 1 N N N 57.619 38.558 -0.602 -1.314 1.015 -0.148 H9A MV1 39 MV1 HN15 HN15 H 0 0 N N N 58.896 36.597 -0.627 1.272 0.979 0.608 HN15 MV1 40 MV1 H16 H16 H 0 1 N N N 61.170 36.899 -2.514 2.595 -1.516 0.639 H16 MV1 41 MV1 H16A H16A H 0 0 N N N 61.545 36.144 -0.925 2.483 -0.961 -1.049 H16A MV1 42 MV1 H17 H17 H 0 1 N N N 60.398 34.200 -1.424 3.583 1.170 -0.421 H17 MV1 43 MV1 H17A H17A H 0 0 N N N 59.175 35.051 -2.427 3.695 0.615 1.267 H17A MV1 44 MV1 H18 H18 H 0 1 N N N 62.066 34.408 -3.180 5.083 -1.308 0.543 H18 MV1 45 MV1 H18A H18A H 0 0 N N N 60.562 33.673 -3.872 4.971 -0.753 -1.145 H18A MV1 46 MV1 H19 H19 H 0 1 N N N 61.143 36.639 -4.057 6.071 1.379 -0.517 H19 MV1 47 MV1 H19A H19A H 0 0 N N N 61.801 35.447 -5.257 6.183 0.824 1.171 H19A MV1 48 MV1 H20 H20 H 0 1 N N N 59.662 36.679 -5.920 7.570 -1.099 0.447 H20 MV1 49 MV1 H20A H20A H 0 0 N N N 59.619 34.885 -6.026 7.459 -0.544 -1.241 H20A MV1 50 MV1 H21 H21 H 0 1 N N N 57.882 34.833 -4.641 8.559 1.587 -0.613 H21 MV1 51 MV1 H21A H21A H 0 0 N N N 58.885 35.649 -3.364 8.670 1.033 1.075 H21A MV1 52 MV1 H22 H22 H 0 1 N N N 58.148 37.861 -4.317 10.058 -0.891 0.351 H22 MV1 53 MV1 H22A H22A H 0 0 N N N 57.044 36.977 -5.410 9.947 -0.336 -1.337 H22A MV1 54 MV1 H23 H23 H 0 1 N N N 55.682 36.238 -3.686 11.047 1.796 -0.709 H23 MV1 55 MV1 H23A H23A H 0 0 N N N 57.039 36.227 -2.486 11.158 1.241 0.979 H23A MV1 56 MV1 H24 H24 H 0 1 N N N 55.349 37.939 -1.926 13.292 0.861 -0.226 H24 MV1 57 MV1 H24A H24A H 0 0 N N N 56.926 38.690 -2.347 12.546 -0.682 0.255 H24A MV1 58 MV1 H24B H24B H 0 0 N N N 55.580 38.701 -3.537 12.435 -0.127 -1.433 H24B MV1 59 MV1 "HO5'" HO5* H 0 0 N N N 58.041 36.308 2.876 -5.286 1.792 1.050 HO5* MV1 60 # 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 MV1 C C9 SING N N 1 MV1 C N15 SING N N 2 MV1 C O25 DOUB N N 3 MV1 N C6 SING N N 4 MV1 N C8 SING N N 5 MV1 C1 C2 SING N N 6 MV1 C1 C3 SING N N 7 MV1 C1 C4 SING N N 8 MV1 C1 C5 SING N N 9 MV1 C2 O2 SING N N 10 MV1 C5 C6 SING N N 11 MV1 C5 "O5'" SING N N 12 MV1 C6 "O6'" DOUB N N 13 MV1 C8 C9 SING N N 14 MV1 N15 C16 SING N N 15 MV1 C16 C17 SING N N 16 MV1 C17 C18 SING N N 17 MV1 C18 C19 SING N N 18 MV1 C19 C20 SING N N 19 MV1 C20 C21 SING N N 20 MV1 C21 C22 SING N N 21 MV1 C22 C23 SING N N 22 MV1 C23 C24 SING N N 23 MV1 N HN SING N N 24 MV1 C2 H2 SING N N 25 MV1 C2 H2A SING N N 26 MV1 O2 HO2 SING N N 27 MV1 C3 H3 SING N N 28 MV1 C3 H3A SING N N 29 MV1 C3 H3B SING N N 30 MV1 C4 H4 SING N N 31 MV1 C4 H4A SING N N 32 MV1 C4 H4B SING N N 33 MV1 C5 H5 SING N N 34 MV1 C8 H8 SING N N 35 MV1 C8 H8A SING N N 36 MV1 C9 H9 SING N N 37 MV1 C9 H9A SING N N 38 MV1 N15 HN15 SING N N 39 MV1 C16 H16 SING N N 40 MV1 C16 H16A SING N N 41 MV1 C17 H17 SING N N 42 MV1 C17 H17A SING N N 43 MV1 C18 H18 SING N N 44 MV1 C18 H18A SING N N 45 MV1 C19 H19 SING N N 46 MV1 C19 H19A SING N N 47 MV1 C20 H20 SING N N 48 MV1 C20 H20A SING N N 49 MV1 C21 H21 SING N N 50 MV1 C21 H21A SING N N 51 MV1 C22 H22 SING N N 52 MV1 C22 H22A SING N N 53 MV1 C23 H23 SING N N 54 MV1 C23 H23A SING N N 55 MV1 C24 H24 SING N N 56 MV1 C24 H24A SING N N 57 MV1 C24 H24B SING N N 58 MV1 "O5'" "HO5'" SING N N 59 # 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 MV1 SMILES ACDLabs 12.01 "O=C(NCCC(=O)NCCCCCCCCC)C(O)C(C)(C)CO" MV1 SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO" MV1 SMILES CACTVS 3.370 "CCCCCCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO" MV1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCNC(=O)CCNC(=O)[C@H](C(C)(C)CO)O" MV1 SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCNC(=O)CCNC(=O)C(C(C)(C)CO)O" MV1 InChI InChI 1.03 "InChI=1S/C18H36N2O4/c1-4-5-6-7-8-9-10-12-19-15(22)11-13-20-17(24)16(23)18(2,3)14-21/h16,21,23H,4-14H2,1-3H3,(H,19,22)(H,20,24)/t16-/m1/s1" MV1 InChIKey InChI 1.03 OAZREYBYPROKTB-MRXNPFEDSA-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 MV1 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2,4-dihydroxy-3,3-dimethyl-N-[3-(nonylamino)-3-oxopropyl]butanamide" MV1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2,4-dihydroxy-3,3-dimethyl-N-[3-(nonylamino)-3-oxo-propyl]butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MV1 "Create component" 2011-03-15 PDBJ MV1 "Modify descriptor" 2011-06-04 RCSB #