data_MV2 # _chem_comp.id MV2 _chem_comp.name "(2S)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H19 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms L-Pantothenol _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-15 _chem_comp.pdbx_modified_date 2020-06-17 _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 205.251 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MV2 _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 3AVP _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 MV2 C C C 0 1 N N N 43.257 38.292 61.020 -4.747 -0.192 0.374 C MV2 1 MV2 N N N 0 1 N N N 44.328 38.413 58.456 -1.044 0.053 -0.398 N MV2 2 MV2 O O O 0 1 N N N 43.595 37.375 62.067 -5.765 0.804 0.485 O MV2 3 MV2 C1 C1 C 0 1 N N N 42.297 35.437 57.727 2.356 -0.069 0.164 C1 MV2 4 MV2 C2 C2 C 0 1 N N N 42.614 34.111 57.045 3.606 0.721 -0.230 C2 MV2 5 MV2 O2 O2 O 0 1 N N N 43.709 33.479 57.717 4.541 0.704 0.850 O2 MV2 6 MV2 C3 C3 C 0 1 N N N 42.169 35.206 59.226 2.746 -1.515 0.479 C3 MV2 7 MV2 C4 C4 C 0 1 N N N 40.987 35.979 57.173 1.719 0.568 1.401 C4 MV2 8 MV2 C5 C5 C 0 1 N N S 43.424 36.421 57.448 1.355 -0.051 -0.992 C5 MV2 9 MV2 O5 O5 O 0 1 N N N 44.682 35.795 57.720 1.102 1.301 -1.382 O5 MV2 10 MV2 C6 C6 C 0 1 N N N 43.264 37.625 58.328 0.066 -0.696 -0.551 C6 MV2 11 MV2 O6 O6 O 0 1 N N N 42.203 37.848 58.887 0.028 -1.888 -0.334 O6 MV2 12 MV2 C8 C8 C 0 1 N N N 44.427 39.631 59.246 -2.322 -0.589 -0.079 C8 MV2 13 MV2 C9 C9 C 0 1 N N N 44.467 39.159 60.694 -3.412 0.478 0.040 C9 MV2 14 MV2 H H H 0 1 N N N 42.956 37.730 60.123 -4.658 -0.728 1.319 H MV2 15 MV2 HA HA H 0 1 N N N 42.425 38.932 61.348 -5.009 -0.894 -0.418 HA MV2 16 MV2 HN HN H 0 1 N N N 45.149 38.139 57.955 -0.997 1.017 -0.500 HN MV2 17 MV2 HO HO H 0 1 N N N 42.841 36.834 62.271 -6.640 0.450 0.696 HO MV2 18 MV2 H2 H2 H 0 1 N N N 41.731 33.457 57.087 4.060 0.267 -1.111 H2 MV2 19 MV2 H2A H2A H 0 1 N N N 42.885 34.294 55.995 3.329 1.751 -0.454 H2A MV2 20 MV2 HO2 HO2 H 0 1 N N N 43.907 32.653 57.293 5.359 1.187 0.670 HO2 MV2 21 MV2 H3 H3 H 0 1 N N N 41.940 36.159 59.726 3.402 -1.533 1.349 H3 MV2 22 MV2 H3A H3A H 0 1 N N N 41.359 34.487 59.418 1.847 -2.095 0.689 H3A MV2 23 MV2 H3B H3B H 0 1 N N N 43.116 34.805 59.617 3.264 -1.946 -0.377 H3B MV2 24 MV2 H4 H4 H 0 1 N N N 40.751 36.936 57.660 1.442 1.598 1.177 H4 MV2 25 MV2 H4A H4A H 0 1 N N N 41.084 36.134 56.088 0.829 0.005 1.682 H4A MV2 26 MV2 H4B H4B H 0 1 N N N 40.180 35.258 57.370 2.433 0.555 2.225 H4B MV2 27 MV2 H5 H5 H 0 1 N N N 43.389 36.730 56.393 1.766 -0.602 -1.838 H5 MV2 28 MV2 HO5 HO5 H 0 1 N N N 45.386 36.409 57.546 0.734 1.851 -0.677 HO5 MV2 29 MV2 H8 H8 H 0 1 N N N 45.336 40.194 58.990 -2.584 -1.290 -0.871 H8 MV2 30 MV2 H8A H8A H 0 1 N N N 43.562 40.287 59.069 -2.233 -1.124 0.867 H8A MV2 31 MV2 H9 H9 H 0 1 N N N 44.466 40.037 61.356 -3.501 1.014 -0.905 H9 MV2 32 MV2 H9A H9A H 0 1 N N N 45.382 38.570 60.853 -3.150 1.179 0.832 H9A MV2 33 # # 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 MV2 C O SING N N 1 MV2 C C9 SING N N 2 MV2 N C6 SING N N 3 MV2 N C8 SING N N 4 MV2 C1 C2 SING N N 5 MV2 C1 C3 SING N N 6 MV2 C1 C4 SING N N 7 MV2 C1 C5 SING N N 8 MV2 C2 O2 SING N N 9 MV2 C5 O5 SING N N 10 MV2 C5 C6 SING N N 11 MV2 C6 O6 DOUB N N 12 MV2 C8 C9 SING N N 13 MV2 C H SING N N 14 MV2 C HA SING N N 15 MV2 N HN SING N N 16 MV2 O HO SING N N 17 MV2 C2 H2 SING N N 18 MV2 C2 H2A SING N N 19 MV2 O2 HO2 SING N N 20 MV2 C3 H3 SING N N 21 MV2 C3 H3A SING N N 22 MV2 C3 H3B SING N N 23 MV2 C4 H4 SING N N 24 MV2 C4 H4A SING N N 25 MV2 C4 H4B SING N N 26 MV2 C5 H5 SING N N 27 MV2 O5 HO5 SING N N 28 MV2 C8 H8 SING N N 29 MV2 C8 H8A SING N N 30 MV2 C9 H9 SING N N 31 MV2 C9 H9A SING N N 32 # # 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 MV2 SMILES ACDLabs 12.01 "O=C(NCCCO)C(O)C(C)(C)CO" MV2 SMILES_CANONICAL CACTVS 3.370 "CC(C)(CO)[C@H](O)C(=O)NCCCO" MV2 SMILES CACTVS 3.370 "CC(C)(CO)[CH](O)C(=O)NCCCO" MV2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(CO)[C@@H](C(=O)NCCCO)O" MV2 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(CO)C(C(=O)NCCCO)O" MV2 InChI InChI 1.03 "InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m1/s1" MV2 InChIKey InChI 1.03 SNPLKNRPJHDVJA-SSDOTTSWSA-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 MV2 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide" MV2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-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 MV2 "Create component" 2011-03-15 PDBJ MV2 "Modify descriptor" 2011-06-04 RCSB MV2 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MV2 _pdbx_chem_comp_synonyms.name L-Pantothenol _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##