data_JAO # _chem_comp.id JAO _chem_comp.name "(2S)-2-methylheptadecan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H38 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-10 _chem_comp.pdbx_modified_date 2013-04-19 _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 270.494 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JAO _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 4JAO _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 JAO CAB CAB C 0 1 N N N -1.920 3.350 15.058 7.718 1.406 -0.725 CAB 1OE 1 JAO CAE CAE C 0 1 N N N -4.161 3.403 16.257 8.858 -0.701 -0.014 CAE 1OE 2 JAO CAF CAF C 0 1 N N N -10.792 12.489 2.335 -11.122 -0.273 -0.150 CAF 1OE 3 JAO CAG CAG C 0 1 N N N -9.507 11.993 2.916 -9.857 0.522 0.180 CAG 1OE 4 JAO CAH CAH C 0 1 N N N -9.415 11.877 4.435 -8.624 -0.322 -0.148 CAH 1OE 5 JAO CAI CAI C 0 1 N N N -9.474 10.467 5.005 -7.359 0.474 0.182 CAI 1OE 6 JAO CAJ CAJ C 0 1 N N N -8.388 10.036 5.980 -6.126 -0.370 -0.146 CAJ 1OE 7 JAO CAK CAK C 0 1 N N N -7.333 9.108 5.376 -4.861 0.426 0.184 CAK 1OE 8 JAO CAL CAL C 0 1 N N N -6.446 8.347 6.340 -3.628 -0.418 -0.143 CAL 1OE 9 JAO CAM CAM C 0 1 N N N -6.501 6.835 6.317 -2.363 0.378 0.186 CAM 1OE 10 JAO CAN CAN C 0 1 N N N -5.549 6.137 7.289 -1.130 -0.466 -0.141 CAN 1OE 11 JAO CAO CAO C 0 1 N N N -5.760 6.424 8.773 0.135 0.330 0.188 CAO 1OE 12 JAO CAP CAP C 0 1 N N N -4.578 6.613 9.745 1.368 -0.514 -0.139 CAP 1OE 13 JAO CAQ CAQ C 0 1 N N N -4.547 5.726 11.002 2.633 0.282 0.190 CAQ 1OE 14 JAO CAR CAR C 0 1 N N N -3.756 6.150 12.242 3.866 -0.562 -0.137 CAR 1OE 15 JAO CAS CAS C 0 1 N N N -3.263 5.046 13.169 5.131 0.234 0.192 CAS 1OE 16 JAO CAT CAT C 0 1 N N N -3.472 5.261 14.656 6.365 -0.610 -0.135 CAT 1OE 17 JAO CAU CAU C 0 1 N N S -3.017 4.190 15.635 7.629 0.186 0.194 CAU 1OE 18 JAO O3 O3 O 0 1 N N N -4.230 2.157 16.085 10.030 0.003 0.403 O3 1OE 19 JAO H1 H1 H 0 1 N N N -1.617 2.588 15.791 8.619 1.972 -0.490 H1 1OE 20 JAO H2 H2 H 0 1 N N N -2.279 2.856 14.143 7.756 1.076 -1.763 H2 1OE 21 JAO H3 H3 H 0 1 N N N -1.058 3.989 14.815 6.842 2.037 -0.576 H3 1OE 22 JAO H4 H4 H 0 1 N N N -4.111 3.572 17.343 8.753 -1.612 0.574 H4 1OE 23 JAO H5 H5 H 0 1 N N N -10.712 12.520 1.238 -11.140 -1.188 0.443 H5 1OE 24 JAO H6 H6 H 0 1 N N N -11.610 11.813 2.624 -12.000 0.328 0.083 H6 1OE 25 JAO H7 H7 H 0 1 N N N -11.000 13.500 2.716 -11.126 -0.527 -1.210 H7 1OE 26 JAO H8 H8 H 0 1 N N N -9.322 10.993 2.498 -9.839 1.437 -0.413 H8 1OE 27 JAO H9 H9 H 0 1 N N N -8.712 12.680 2.590 -9.853 0.776 1.240 H9 1OE 28 JAO H10 H10 H 0 1 N N N -8.461 12.327 4.749 -8.642 -1.236 0.445 H10 1OE 29 JAO H11 H11 H 0 1 N N N -10.250 12.449 4.867 -8.628 -0.575 -1.208 H11 1OE 30 JAO H12 H12 H 0 1 N N N -10.438 10.367 5.526 -7.341 1.389 -0.411 H12 1OE 31 JAO H13 H13 H 0 1 N N N -9.443 9.770 4.154 -7.355 0.728 1.242 H13 1OE 32 JAO H14 H14 H 0 1 N N N -7.881 10.938 6.352 -6.144 -1.285 0.447 H14 1OE 33 JAO H15 H15 H 0 1 N N N -8.867 9.512 6.820 -6.129 -0.623 -1.206 H15 1OE 34 JAO H16 H16 H 0 1 N N N -7.860 8.367 4.756 -4.843 1.341 -0.408 H16 1OE 35 JAO H17 H17 H 0 1 N N N -6.679 9.721 4.738 -4.857 0.680 1.244 H17 1OE 36 JAO H18 H18 H 0 1 N N N -5.407 8.639 6.128 -3.646 -1.333 0.449 H18 1OE 37 JAO H19 H19 H 0 1 N N N -7.528 6.527 6.565 -2.345 1.293 -0.406 H19 1OE 38 JAO H20 H20 H 0 1 N N N -5.655 5.052 7.140 -1.148 -1.381 0.451 H20 1OE 39 JAO H21 H21 H 0 1 N N N -4.524 6.444 7.032 -1.133 -0.719 -1.201 H21 1OE 40 JAO H22 H22 H 0 1 N N N -6.353 7.349 8.826 0.153 1.245 -0.404 H22 1OE 41 JAO H23 H23 H 0 1 N N N -6.352 5.585 9.168 0.139 0.583 1.248 H23 1OE 42 JAO H24 H24 H 0 1 N N N -3.653 6.420 9.182 1.350 -1.429 0.453 H24 1OE 43 JAO H25 H25 H 0 1 N N N -4.591 7.661 10.080 1.365 -0.767 -1.199 H25 1OE 44 JAO H26 H26 H 0 1 N N N -5.591 5.602 11.324 2.651 1.197 -0.402 H26 1OE 45 JAO H27 H27 H 0 1 N N N -4.141 4.753 10.689 2.637 0.535 1.250 H27 1OE 46 JAO H28 H28 H 0 1 N N N -2.874 6.709 11.896 3.848 -1.477 0.455 H28 1OE 47 JAO H29 H29 H 0 1 N N N -4.402 6.815 12.834 3.862 -0.816 -1.197 H29 1OE 48 JAO H30 H30 H 0 1 N N N -3.785 4.119 12.890 5.149 1.149 -0.400 H30 1OE 49 JAO H31 H31 H 0 1 N N N -2.941 6.187 14.924 6.346 -1.525 0.457 H31 1OE 50 JAO H32 H32 H 0 1 N N N -2.557 4.739 16.470 7.591 0.515 1.233 H32 1OE 51 JAO H33 H33 H 0 1 N N N -6.717 8.668 7.356 -3.632 -0.671 -1.204 H33 1OE 52 JAO H34 H34 H 0 1 N N N -6.254 6.500 5.299 -2.359 0.632 1.246 H34 1OE 53 JAO H35 H35 H 0 1 N N N -2.183 4.925 12.998 5.135 0.487 1.252 H35 1OE 54 JAO H36 H36 H 0 1 N N N -4.552 5.399 14.811 6.360 -0.864 -1.195 H36 1OE 55 JAO H37 H37 H 0 1 N N N -5.094 3.831 15.862 8.946 -0.957 -1.070 H37 1OE 56 JAO H38 H38 H 0 1 N N N -4.995 1.817 16.534 10.849 -0.500 0.299 H38 1OE 57 # 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 JAO CAF CAG SING N N 1 JAO CAG CAH SING N N 2 JAO CAH CAI SING N N 3 JAO CAI CAJ SING N N 4 JAO CAK CAJ SING N N 5 JAO CAK CAL SING N N 6 JAO CAM CAL SING N N 7 JAO CAM CAN SING N N 8 JAO CAN CAO SING N N 9 JAO CAO CAP SING N N 10 JAO CAP CAQ SING N N 11 JAO CAQ CAR SING N N 12 JAO CAR CAS SING N N 13 JAO CAS CAT SING N N 14 JAO CAT CAU SING N N 15 JAO CAB CAU SING N N 16 JAO CAU CAE SING N N 17 JAO O3 CAE SING N N 18 JAO CAB H1 SING N N 19 JAO CAB H2 SING N N 20 JAO CAB H3 SING N N 21 JAO CAE H4 SING N N 22 JAO CAF H5 SING N N 23 JAO CAF H6 SING N N 24 JAO CAF H7 SING N N 25 JAO CAG H8 SING N N 26 JAO CAG H9 SING N N 27 JAO CAH H10 SING N N 28 JAO CAH H11 SING N N 29 JAO CAI H12 SING N N 30 JAO CAI H13 SING N N 31 JAO CAJ H14 SING N N 32 JAO CAJ H15 SING N N 33 JAO CAK H16 SING N N 34 JAO CAK H17 SING N N 35 JAO CAL H18 SING N N 36 JAO CAM H19 SING N N 37 JAO CAN H20 SING N N 38 JAO CAN H21 SING N N 39 JAO CAO H22 SING N N 40 JAO CAO H23 SING N N 41 JAO CAP H24 SING N N 42 JAO CAP H25 SING N N 43 JAO CAQ H26 SING N N 44 JAO CAQ H27 SING N N 45 JAO CAR H28 SING N N 46 JAO CAR H29 SING N N 47 JAO CAS H30 SING N N 48 JAO CAT H31 SING N N 49 JAO CAU H32 SING N N 50 JAO CAL H33 SING N N 51 JAO CAM H34 SING N N 52 JAO CAS H35 SING N N 53 JAO CAT H36 SING N N 54 JAO CAE H37 SING N N 55 JAO O3 H38 SING N N 56 # 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 JAO SMILES ACDLabs 12.01 "OCC(CCCCCCCCCCCCCCC)C" JAO InChI InChI 1.03 "InChI=1S/C18H38O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(2)17-19/h18-19H,3-17H2,1-2H3/t18-/m0/s1" JAO InChIKey InChI 1.03 DMNPDGLMNXDSPT-SFHVURJKSA-N JAO SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCCCCC[C@H](C)CO" JAO SMILES CACTVS 3.370 "CCCCCCCCCCCCCCC[CH](C)CO" JAO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCC[C@H](C)CO" JAO SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCCC(C)CO" # 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 JAO "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-methylheptadecan-1-ol" JAO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-methylheptadecan-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 JAO "Create component" 2013-04-10 RCSB JAO "Initial release" 2013-04-24 RCSB #