data_3MV # _chem_comp.id 3MV _chem_comp.name "(3R,5R)-3-ethyl-2,5-dimethylheptane" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H24" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-24 _chem_comp.pdbx_modified_date 2015-05-08 _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 156.308 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3MV _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 4REI _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 3MV CAA CAA C 0 1 N N N 16.135 18.440 14.162 4.099 -0.585 0.225 CAA 3MV 1 3MV CAF CAF C 0 1 N N N 17.272 18.432 13.146 2.820 -0.613 -0.613 CAF 3MV 2 3MV CAI CAI C 0 1 N N R 18.218 17.249 13.215 1.637 -0.164 0.246 CAI 3MV 3 3MV CAC CAC C 0 1 N N N 19.050 17.170 14.452 1.825 1.300 0.649 CAC 3MV 4 3MV CAH CAH C 0 1 N N N 17.380 16.017 12.877 0.341 -0.310 -0.553 CAH 3MV 5 3MV CAK CAK C 0 1 N N R 17.706 14.622 13.318 -0.854 -0.002 0.351 CAK 3MV 6 3MV CAG CAG C 0 1 N N N 16.566 13.807 12.778 -1.088 1.509 0.391 CAG 3MV 7 3MV CAB CAB C 0 1 N N N 15.510 13.730 13.741 -1.488 2.000 -1.002 CAB 3MV 8 3MV CAJ CAJ C 0 1 N N N 18.984 13.942 12.885 -2.102 -0.697 -0.198 CAJ 3MV 9 3MV CAE CAE C 0 1 N N N 19.092 12.572 13.455 -1.911 -2.214 -0.137 CAE 3MV 10 3MV CAD CAD C 0 1 N N N 19.134 13.876 11.386 -3.318 -0.302 0.642 CAD 3MV 11 3MV H1 H1 H 0 1 N N N 15.519 19.340 14.017 4.942 -0.905 -0.387 H1 3MV 12 3MV H2 H2 H 0 1 N N N 15.513 17.543 14.023 4.276 0.428 0.585 H2 3MV 13 3MV H3 H3 H 0 1 N N N 16.553 18.442 15.180 3.991 -1.259 1.075 H3 3MV 14 3MV H4 H4 H 0 1 N N N 17.865 19.346 13.297 2.928 0.061 -1.463 H4 3MV 15 3MV H5 H5 H 0 1 N N N 16.825 18.447 12.141 2.644 -1.626 -0.974 H5 3MV 16 3MV H6 H6 H 0 1 N N N 18.921 17.374 12.378 1.583 -0.783 1.142 H6 3MV 17 3MV H7 H7 H 0 1 N N N 19.602 18.112 14.584 1.591 1.943 -0.199 H7 3MV 18 3MV H8 H8 H 0 1 N N N 18.398 17.002 15.322 1.160 1.537 1.479 H8 3MV 19 3MV H9 H9 H 0 1 N N N 19.763 16.337 14.362 2.859 1.463 0.954 H9 3MV 20 3MV H10 H10 H 0 1 N N N 16.375 16.225 13.273 0.351 0.386 -1.392 H10 3MV 21 3MV H11 H11 H 0 1 N N N 17.341 15.978 11.778 0.259 -1.330 -0.929 H11 3MV 22 3MV H12 H12 H 0 1 N N N 17.659 14.590 14.417 -0.650 -0.365 1.359 H12 3MV 23 3MV H13 H13 H 0 1 N N N 16.186 14.279 11.860 -1.885 1.735 1.099 H13 3MV 24 3MV H14 H14 H 0 1 N N N 16.922 12.792 12.548 -0.171 2.010 0.704 H14 3MV 25 3MV H15 H15 H 0 1 N N N 14.683 13.131 13.332 -1.618 3.082 -0.982 H15 3MV 26 3MV H16 H16 H 0 1 N N N 15.886 13.257 14.660 -0.706 1.742 -1.716 H16 3MV 27 3MV H17 H17 H 0 1 N N N 15.149 14.743 13.971 -2.423 1.527 -1.299 H17 3MV 28 3MV H18 H18 H 0 1 N N N 19.823 14.536 13.276 -2.261 -0.392 -1.233 H18 3MV 29 3MV H19 H19 H 0 1 N N N 18.983 12.620 14.549 -1.751 -2.518 0.898 H19 3MV 30 3MV H20 H20 H 0 1 N N N 18.299 11.937 13.035 -2.799 -2.708 -0.528 H20 3MV 31 3MV H21 H21 H 0 1 N N N 20.075 12.147 13.203 -1.045 -2.495 -0.736 H21 3MV 32 3MV H22 H22 H 0 1 N N N 20.079 13.373 11.133 -3.518 0.762 0.513 H22 3MV 33 3MV H23 H23 H 0 1 N N N 18.292 13.312 10.958 -4.185 -0.877 0.320 H23 3MV 34 3MV H24 H24 H 0 1 N N N 19.140 14.896 10.973 -3.115 -0.508 1.693 H24 3MV 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 3MV CAD CAJ SING N N 1 3MV CAG CAK SING N N 2 3MV CAG CAB SING N N 3 3MV CAH CAI SING N N 4 3MV CAH CAK SING N N 5 3MV CAJ CAK SING N N 6 3MV CAJ CAE SING N N 7 3MV CAF CAI SING N N 8 3MV CAF CAA SING N N 9 3MV CAI CAC SING N N 10 3MV CAA H1 SING N N 11 3MV CAA H2 SING N N 12 3MV CAA H3 SING N N 13 3MV CAF H4 SING N N 14 3MV CAF H5 SING N N 15 3MV CAI H6 SING N N 16 3MV CAC H7 SING N N 17 3MV CAC H8 SING N N 18 3MV CAC H9 SING N N 19 3MV CAH H10 SING N N 20 3MV CAH H11 SING N N 21 3MV CAK H12 SING N N 22 3MV CAG H13 SING N N 23 3MV CAG H14 SING N N 24 3MV CAB H15 SING N N 25 3MV CAB H16 SING N N 26 3MV CAB H17 SING N N 27 3MV CAJ H18 SING N N 28 3MV CAE H19 SING N N 29 3MV CAE H20 SING N N 30 3MV CAE H21 SING N N 31 3MV CAD H22 SING N N 32 3MV CAD H23 SING N N 33 3MV CAD H24 SING N N 34 # 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 3MV SMILES ACDLabs 12.01 "CCC(CC(CC)C)C(C)C" 3MV InChI InChI 1.03 "InChI=1S/C11H24/c1-6-10(5)8-11(7-2)9(3)4/h9-11H,6-8H2,1-5H3/t10-,11-/m1/s1" 3MV InChIKey InChI 1.03 DEZOXTLNRYCKNK-GHMZBOCLSA-N 3MV SMILES_CANONICAL CACTVS 3.385 "CC[C@@H](C)C[C@@H](CC)C(C)C" 3MV SMILES CACTVS 3.385 "CC[CH](C)C[CH](CC)C(C)C" 3MV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@@H](C)C[C@@H](CC)C(C)C" 3MV SMILES "OpenEye OEToolkits" 1.7.6 "CCC(C)CC(CC)C(C)C" # 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 3MV "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,5R)-3-ethyl-2,5-dimethylheptane" 3MV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3R,5R)-3-ethyl-2,5-dimethyl-heptane" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3MV "Create component" 2014-09-24 RCSB 3MV "Initial release" 2015-05-13 RCSB #