data_MHN # _chem_comp.id MHN _chem_comp.name 6-METHYLHEPTAN-1-OL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H18 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "METHYL HEPTANOL" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-04-14 _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 130.228 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MHN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1OYF _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 MHN O1 O1 O 0 1 N N N 12.931 33.296 36.660 0.358 0.100 -4.565 O1 MHN 1 MHN C8 C8 C 0 1 N N N 13.916 32.251 36.475 -0.422 -0.252 -3.421 C8 MHN 2 MHN C7 C7 C 0 1 N N N 14.199 32.145 34.963 0.298 0.203 -2.151 C7 MHN 3 MHN C6 C6 C 0 1 N N N 15.254 31.062 34.626 -0.537 -0.175 -0.927 C6 MHN 4 MHN C5 C5 C 0 1 N N N 15.540 30.969 33.106 0.182 0.280 0.343 C5 MHN 5 MHN C4 C4 C 0 1 N N N 16.629 29.884 32.786 -0.653 -0.097 1.567 C4 MHN 6 MHN C2 C2 C 0 1 N N N 17.064 29.645 31.276 0.067 0.358 2.837 C2 MHN 7 MHN C1 C1 C 0 1 N N N 15.896 29.971 30.283 -0.768 -0.020 4.061 C1 MHN 8 MHN C3 C3 C 0 1 N N N 18.261 30.544 30.899 1.433 -0.325 2.922 C3 MHN 9 MHN HO1 HO1 H 0 1 N N N 12.756 33.361 37.591 -0.130 -0.203 -5.342 HO1 MHN 10 MHN H81 1H8 H 0 1 N N N 14.838 32.410 37.080 -0.557 -1.334 -3.394 H81 MHN 11 MHN H82 2H8 H 0 1 N N N 13.610 31.279 36.929 -1.395 0.233 -3.482 H82 MHN 12 MHN H71 1H7 H 0 1 N N N 13.256 31.977 34.390 0.433 1.284 -2.178 H71 MHN 13 MHN H72 2H7 H 0 1 N N N 14.492 33.134 34.540 1.271 -0.283 -2.091 H72 MHN 14 MHN H61 1H6 H 0 1 N N N 16.194 31.223 35.202 -0.673 -1.256 -0.900 H61 MHN 15 MHN H62 2H6 H 0 1 N N N 14.958 30.070 35.040 -1.511 0.311 -0.987 H62 MHN 16 MHN H51 1H5 H 0 1 N N N 14.604 30.789 32.526 0.318 1.361 0.315 H51 MHN 17 MHN H52 2H5 H 0 1 N N N 15.818 31.962 32.683 1.156 -0.206 0.403 H52 MHN 18 MHN H41 1H4 H 0 1 N N N 17.540 30.102 33.390 -0.788 -1.179 1.594 H41 MHN 19 MHN H42 2H4 H 0 1 N N N 16.304 28.911 33.223 -1.626 0.388 1.507 H42 MHN 20 MHN H2 H2 H 0 1 N N N 17.342 28.568 31.193 0.202 1.439 2.810 H2 MHN 21 MHN H11 1H1 H 0 1 N N N 16.201 29.803 29.223 -0.255 0.304 4.966 H11 MHN 22 MHN H12 2H1 H 0 1 N N N 14.973 29.399 30.537 -1.741 0.466 4.001 H12 MHN 23 MHN H13 3H1 H 0 1 N N N 15.506 31.004 30.436 -0.903 -1.101 4.089 H13 MHN 24 MHN H31 1H3 H 0 1 N N N 18.566 30.376 29.839 1.298 -1.406 2.949 H31 MHN 25 MHN H32 2H3 H 0 1 N N N 18.048 31.619 31.101 2.029 -0.055 2.049 H32 MHN 26 MHN H33 3H3 H 0 1 N N N 19.116 30.406 31.600 1.947 -0.000 3.827 H33 MHN 27 # # 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 MHN O1 C8 SING N N 1 MHN O1 HO1 SING N N 2 MHN C8 C7 SING N N 3 MHN C8 H81 SING N N 4 MHN C8 H82 SING N N 5 MHN C7 C6 SING N N 6 MHN C7 H71 SING N N 7 MHN C7 H72 SING N N 8 MHN C6 C5 SING N N 9 MHN C6 H61 SING N N 10 MHN C6 H62 SING N N 11 MHN C5 C4 SING N N 12 MHN C5 H51 SING N N 13 MHN C5 H52 SING N N 14 MHN C4 C2 SING N N 15 MHN C4 H41 SING N N 16 MHN C4 H42 SING N N 17 MHN C2 C1 SING N N 18 MHN C2 C3 SING N N 19 MHN C2 H2 SING N N 20 MHN C1 H11 SING N N 21 MHN C1 H12 SING N N 22 MHN C1 H13 SING N N 23 MHN C3 H31 SING N N 24 MHN C3 H32 SING N N 25 MHN C3 H33 SING N N 26 # # 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 MHN SMILES ACDLabs 10.04 "OCCCCCC(C)C" MHN SMILES_CANONICAL CACTVS 3.341 "CC(C)CCCCCO" MHN SMILES CACTVS 3.341 "CC(C)CCCCCO" MHN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)CCCCCO" MHN SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CCCCCO" MHN InChI InChI 1.03 "InChI=1S/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3" MHN InChIKey InChI 1.03 BWDBEAQIHAEVLV-UHFFFAOYSA-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 MHN "SYSTEMATIC NAME" ACDLabs 10.04 6-methylheptan-1-ol MHN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-methylheptan-1-ol # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MHN "Create component" 2003-04-14 RCSB MHN "Modify descriptor" 2011-06-04 RCSB MHN "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MHN _pdbx_chem_comp_synonyms.name "METHYL HEPTANOL" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##