data_32M # _chem_comp.id 32M _chem_comp.name "3,6,9,12,15,18-hexaoxahexacosan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H42 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "HEXAETHYLENE GLYCOL MONOOCTYL ETHER" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-27 _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 394.543 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 32M _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 ? _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 32M CAA CAA C 0 1 N N N ? ? ? 12.647 -3.011 -0.550 CAA 32M 1 32M CAC CAC C 0 1 N N N ? ? ? 11.665 -2.333 0.408 CAC 32M 2 32M CAE CAE C 0 1 N N N ? ? ? 10.496 -1.750 -0.389 CAE 32M 3 32M CAF CAF C 0 1 N N N ? ? ? 9.514 -1.073 0.569 CAF 32M 4 32M CAG CAG C 0 1 N N N ? ? ? 8.345 -0.489 -0.228 CAG 32M 5 32M CAH CAH C 0 1 N N N ? ? ? 7.363 0.188 0.730 CAH 32M 6 32M CAI CAI C 0 1 N N N ? ? ? 6.194 0.771 -0.067 CAI 32M 7 32M CAK CAK C 0 1 N N N ? ? ? 5.212 1.449 0.891 CAK 32M 8 32M OAW OAW O 0 1 N N N ? ? ? 4.121 1.994 0.147 OAW 32M 9 32M CAM CAM C 0 1 N N N ? ? ? 3.140 2.652 0.951 CAM 32M 10 32M CAO CAO C 0 1 N N N ? ? ? 2.025 3.193 0.054 CAO 32M 11 32M OAY OAY O 0 1 N N N ? ? ? 1.337 2.102 -0.561 OAY 32M 12 32M CAQ CAQ C 0 1 N N N ? ? ? 0.270 2.500 -1.424 CAQ 32M 13 32M CAS CAS C 0 1 N N N ? ? ? -0.391 1.258 -2.025 CAS 32M 14 32M OBA OBA O 0 1 N N N ? ? ? -1.009 0.498 -0.984 OBA 32M 15 32M CAU CAU C 0 1 N N N ? ? ? -1.659 -0.691 -1.441 CAU 32M 16 32M CAT CAT C 0 1 N N N ? ? ? -2.282 -1.421 -0.249 CAT 32M 17 32M OAZ OAZ O 0 1 N N N ? ? ? -3.319 -0.615 0.314 OAZ 32M 18 32M CAR CAR C 0 1 N N N ? ? ? -3.970 -1.208 1.439 CAR 32M 19 32M CAP CAP C 0 1 N N N ? ? ? -5.056 -0.263 1.957 CAP 32M 20 32M OAX OAX O 0 1 N N N ? ? ? -6.074 -0.117 0.965 OAX 32M 21 32M CAN CAN C 0 1 N N N ? ? ? -7.142 0.750 1.350 CAN 32M 22 32M CAL CAL C 0 1 N N N ? ? ? -8.168 0.830 0.218 CAL 32M 23 32M OAV OAV O 0 1 N N N ? ? ? -8.771 -0.451 0.031 OAV 32M 24 32M CAJ CAJ C 0 1 N N N ? ? ? -9.750 -0.486 -1.010 CAJ 32M 25 32M CAD CAD C 0 1 N N N ? ? ? -10.326 -1.899 -1.121 CAD 32M 26 32M OAB OAB O 0 1 N N N ? ? ? -11.036 -2.220 0.077 OAB 32M 27 32M H1 H1 H 0 1 N N N ? ? ? 12.138 -3.812 -1.086 H1 32M 28 32M H2 H2 H 0 1 N N N ? ? ? 13.024 -2.278 -1.263 H2 32M 29 32M H3 H3 H 0 1 N N N ? ? ? 13.480 -3.427 0.018 H3 32M 30 32M H4 H4 H 0 1 N N N ? ? ? 11.289 -3.067 1.121 H4 32M 31 32M H5 H5 H 0 1 N N N ? ? ? 12.175 -1.533 0.944 H5 32M 32 32M H6 H6 H 0 1 N N N ? ? ? 10.873 -1.017 -1.102 H6 32M 33 32M H7 H7 H 0 1 N N N ? ? ? 9.987 -2.551 -0.925 H7 32M 34 32M H8 H8 H 0 1 N N N ? ? ? 9.138 -1.806 1.282 H8 32M 35 32M H9 H9 H 0 1 N N N ? ? ? 10.024 -0.272 1.105 H9 32M 36 32M H10 H10 H 0 1 N N N ? ? ? 8.722 0.244 -0.941 H10 32M 37 32M H11 H11 H 0 1 N N N ? ? ? 7.836 -1.290 -0.764 H11 32M 38 32M H12 H12 H 0 1 N N N ? ? ? 6.987 -0.545 1.443 H12 32M 39 32M H13 H13 H 0 1 N N N ? ? ? 7.873 0.989 1.266 H13 32M 40 32M H14 H14 H 0 1 N N N ? ? ? 6.571 1.505 -0.780 H14 32M 41 32M H15 H15 H 0 1 N N N ? ? ? 5.685 -0.029 -0.603 H15 32M 42 32M H16 H16 H 0 1 N N N ? ? ? 4.836 0.716 1.604 H16 32M 43 32M H17 H17 H 0 1 N N N ? ? ? 5.722 2.250 1.427 H17 32M 44 32M H18 H18 H 0 1 N N N ? ? ? 2.721 1.944 1.666 H18 32M 45 32M H19 H19 H 0 1 N N N ? ? ? 3.607 3.478 1.489 H19 32M 46 32M H20 H20 H 0 1 N N N ? ? ? 1.323 3.772 0.656 H20 32M 47 32M H21 H21 H 0 1 N N N ? ? ? 2.456 3.832 -0.716 H21 32M 48 32M H22 H22 H 0 1 N N N ? ? ? -0.468 3.064 -0.853 H22 32M 49 32M H23 H23 H 0 1 N N N ? ? ? 0.665 3.125 -2.226 H23 32M 50 32M H24 H24 H 0 1 N N N ? ? ? -1.145 1.562 -2.750 H24 32M 51 32M H25 H25 H 0 1 N N N ? ? ? 0.365 0.648 -2.520 H25 32M 52 32M H26 H26 H 0 1 N N N ? ? ? -2.440 -0.426 -2.154 H26 32M 53 32M H27 H27 H 0 1 N N N ? ? ? -0.930 -1.341 -1.924 H27 32M 54 32M H28 H28 H 0 1 N N N ? ? ? -2.701 -2.370 -0.583 H28 32M 55 32M H29 H29 H 0 1 N N N ? ? ? -1.517 -1.606 0.504 H29 32M 56 32M H30 H30 H 0 1 N N N ? ? ? -4.424 -2.153 1.140 H30 32M 57 32M H31 H31 H 0 1 N N N ? ? ? -3.240 -1.389 2.227 H31 32M 58 32M H32 H32 H 0 1 N N N ? ? ? -5.492 -0.674 2.867 H32 32M 59 32M H33 H33 H 0 1 N N N ? ? ? -4.617 0.711 2.172 H33 32M 60 32M H34 H34 H 0 1 N N N ? ? ? -7.621 0.360 2.248 H34 32M 61 32M H35 H35 H 0 1 N N N ? ? ? -6.746 1.745 1.553 H35 32M 62 32M H36 H36 H 0 1 N N N ? ? ? -8.936 1.559 0.475 H36 32M 63 32M H37 H37 H 0 1 N N N ? ? ? -7.671 1.136 -0.702 H37 32M 64 32M H38 H38 H 0 1 N N N ? ? ? -10.552 0.215 -0.778 H38 32M 65 32M H39 H39 H 0 1 N N N ? ? ? -9.286 -0.208 -1.956 H39 32M 66 32M H40 H40 H 0 1 N N N ? ? ? -11.007 -1.948 -1.971 H40 32M 67 32M H41 H41 H 0 1 N N N ? ? ? -9.515 -2.612 -1.264 H41 32M 68 32M H42 H42 H 0 1 N N N ? ? ? -11.429 -3.103 0.077 H42 32M 69 # # 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 32M OAB CAD SING N N 1 32M OAV CAL SING N N 2 32M OAV CAJ SING N N 3 32M CAD CAJ SING N N 4 32M CAL CAN SING N N 5 32M CAN OAX SING N N 6 32M OAX CAP SING N N 7 32M CAP CAR SING N N 8 32M CAR OAZ SING N N 9 32M OAZ CAT SING N N 10 32M CAT CAU SING N N 11 32M CAU OBA SING N N 12 32M OBA CAS SING N N 13 32M CAS CAQ SING N N 14 32M OAY CAQ SING N N 15 32M OAY CAO SING N N 16 32M CAO CAM SING N N 17 32M CAM OAW SING N N 18 32M CAK OAW SING N N 19 32M CAK CAI SING N N 20 32M CAI CAH SING N N 21 32M CAH CAG SING N N 22 32M CAG CAF SING N N 23 32M CAF CAE SING N N 24 32M CAE CAC SING N N 25 32M CAC CAA SING N N 26 32M CAA H1 SING N N 27 32M CAA H2 SING N N 28 32M CAA H3 SING N N 29 32M CAC H4 SING N N 30 32M CAC H5 SING N N 31 32M CAE H6 SING N N 32 32M CAE H7 SING N N 33 32M CAF H8 SING N N 34 32M CAF H9 SING N N 35 32M CAG H10 SING N N 36 32M CAG H11 SING N N 37 32M CAH H12 SING N N 38 32M CAH H13 SING N N 39 32M CAI H14 SING N N 40 32M CAI H15 SING N N 41 32M CAK H16 SING N N 42 32M CAK H17 SING N N 43 32M CAM H18 SING N N 44 32M CAM H19 SING N N 45 32M CAO H20 SING N N 46 32M CAO H21 SING N N 47 32M CAQ H22 SING N N 48 32M CAQ H23 SING N N 49 32M CAS H24 SING N N 50 32M CAS H25 SING N N 51 32M CAU H26 SING N N 52 32M CAU H27 SING N N 53 32M CAT H28 SING N N 54 32M CAT H29 SING N N 55 32M CAR H30 SING N N 56 32M CAR H31 SING N N 57 32M CAP H32 SING N N 58 32M CAP H33 SING N N 59 32M CAN H34 SING N N 60 32M CAN H35 SING N N 61 32M CAL H36 SING N N 62 32M CAL H37 SING N N 63 32M CAJ H38 SING N N 64 32M CAJ H39 SING N N 65 32M CAD H40 SING N N 66 32M CAD H41 SING N N 67 32M OAB H42 SING N N 68 # # 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 32M SMILES ACDLabs 12.01 "O(CCOCCCCCCCC)CCOCCOCCOCCOCCO" 32M InChI InChI 1.03 "InChI=1S/C20H42O7/c1-2-3-4-5-6-7-9-22-11-13-24-15-17-26-19-20-27-18-16-25-14-12-23-10-8-21/h21H,2-20H2,1H3" 32M InChIKey InChI 1.03 VVSOZSGWKFPDFX-UHFFFAOYSA-N 32M SMILES_CANONICAL CACTVS 3.385 CCCCCCCCOCCOCCOCCOCCOCCOCCO 32M SMILES CACTVS 3.385 CCCCCCCCOCCOCCOCCOCCOCCOCCO 32M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCCCCCCCOCCOCCOCCOCCOCCOCCO 32M SMILES "OpenEye OEToolkits" 1.7.6 CCCCCCCCOCCOCCOCCOCCOCCOCCO # # 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 32M "SYSTEMATIC NAME" ACDLabs 12.01 "3,6,9,12,15,18-hexaoxahexacosan-1-ol" 32M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 32M "Create component" 2014-05-27 RCSB 32M "Initial release" 2015-09-09 RCSB 32M "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 32M _pdbx_chem_comp_synonyms.name "HEXAETHYLENE GLYCOL MONOOCTYL ETHER" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##