data_14U # _chem_comp.id 14U _chem_comp.name "(2S)-2-methyl-3-oxooctadecanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H36 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-28 _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 312.487 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 14U _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 3SLX _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 14U CAA CAA C 0 1 N N N -11.074 12.983 2.367 12.486 0.159 -0.152 CAA 14U 1 14U CAB CAB C 0 1 N N N -2.283 3.476 16.242 -7.985 1.557 0.976 CAB 14U 2 14U OAC OAC O 0 1 N N N -5.126 3.167 15.568 -8.306 -1.618 -0.194 OAC 14U 3 14U OAD OAD O 0 1 N N N -2.073 4.397 13.906 -6.181 -1.074 0.621 OAD 14U 4 14U CAE CAE C 0 1 N N N -4.659 4.048 16.310 -8.630 -0.460 -0.313 CAE 14U 5 14U CAF CAF C 0 1 N N N -10.206 11.732 2.730 11.208 -0.595 0.220 CAF 14U 6 14U CAG CAG C 0 1 N N N -9.924 11.796 4.236 9.989 0.244 -0.168 CAG 14U 7 14U CAH CAH C 0 1 N N N -9.203 10.524 4.724 8.711 -0.510 0.204 CAH 14U 8 14U CAI CAI C 0 1 N N N -8.896 10.699 6.227 7.492 0.330 -0.184 CAI 14U 9 14U CAJ CAJ C 0 1 N N N -8.086 9.560 6.757 6.214 -0.424 0.188 CAJ 14U 10 14U CAK CAK C 0 1 N N N -6.736 9.439 5.975 4.995 0.415 -0.200 CAK 14U 11 14U CAL CAL C 0 1 N N N -5.882 8.399 6.701 3.717 -0.339 0.172 CAL 14U 12 14U CAM CAM C 0 1 N N N -6.533 7.047 6.664 2.498 0.501 -0.216 CAM 14U 13 14U CAN CAN C 0 1 N N N -5.607 6.175 7.463 1.220 -0.254 0.156 CAN 14U 14 14U CAO CAO C 0 1 N N N -5.670 6.689 8.901 0.001 0.586 -0.232 CAO 14U 15 14U CAP CAP C 0 1 N N N -4.804 5.887 9.908 -1.277 -0.168 0.140 CAP 14U 16 14U CAQ CAQ C 0 1 N N N -4.790 6.460 11.332 -2.496 0.671 -0.248 CAQ 14U 17 14U CAR CAR C 0 1 N N N -3.973 5.533 12.239 -3.774 -0.083 0.124 CAR 14U 18 14U CAS CAS C 0 1 N N N -3.916 5.943 13.733 -4.993 0.757 -0.264 CAS 14U 19 14U CAT CAT C 0 1 N N N -3.035 4.927 14.492 -6.252 0.014 0.103 CAT 14U 20 14U CAU CAU C 0 1 N N S -3.251 4.612 15.977 -7.598 0.629 -0.177 CAU 14U 21 14U HAA HAA H 0 1 N N N -11.299 12.974 1.290 12.515 1.110 0.380 HAA 14U 22 14U HAAA HAAA H 0 0 N N N -12.014 12.955 2.938 13.354 -0.439 0.124 HAAA 14U 23 14U HAAB HAAB H 0 0 N N N -10.519 13.899 2.618 12.499 0.344 -1.227 HAAB 14U 24 14U HAB HAB H 0 1 N N N -2.358 3.168 17.295 -8.032 0.985 1.903 HAB 14U 25 14U HABA HABA H 0 0 N N N -2.532 2.624 15.593 -7.238 2.346 1.074 HABA 14U 26 14U HABB HABB H 0 0 N N N -1.257 3.812 16.030 -8.959 2.003 0.773 HABB 14U 27 14U O3 O3 O 0 1 N Y N -5.397 4.528 17.437 -9.910 -0.145 -0.565 O3 14U 28 14U HAF HAF H 0 1 N N N -10.749 10.808 2.484 11.179 -1.546 -0.312 HAF 14U 29 14U HAFA HAFA H 0 0 N N N -9.262 11.747 2.165 11.195 -0.780 1.294 HAFA 14U 30 14U HAG HAG H 0 1 N N N -9.286 12.668 4.442 10.018 1.195 0.364 HAG 14U 31 14U HAGA HAGA H 0 0 N N N -10.879 11.892 4.773 10.002 0.429 -1.242 HAGA 14U 32 14U HAH HAH H 0 1 N N N -9.846 9.645 4.571 8.682 -1.460 -0.328 HAH 14U 33 14U HAHA HAHA H 0 0 N N N -8.267 10.383 4.163 8.698 -0.694 1.278 HAHA 14U 34 14U HAI HAI H 0 1 N N N -8.330 11.632 6.367 7.521 1.281 0.348 HAI 14U 35 14U HAIA HAIA H 0 0 N N N -9.846 10.746 6.780 7.505 0.514 -1.258 HAIA 14U 36 14U HAJ HAJ H 0 1 N N N -7.872 9.734 7.822 6.185 -1.375 -0.344 HAJ 14U 37 14U HAJA HAJA H 0 0 N N N -8.656 8.627 6.640 6.201 -0.609 1.262 HAJA 14U 38 14U HAK HAK H 0 1 N N N -6.924 9.120 4.939 5.024 1.366 0.332 HAK 14U 39 14U HAKA HAKA H 0 0 N N N -6.219 10.410 5.957 5.009 0.600 -1.274 HAKA 14U 40 14U HAL HAL H 0 1 N N N -4.900 8.336 6.209 3.688 -1.290 -0.360 HAL 14U 41 14U HALA HALA H 0 0 N N N -5.758 8.707 7.750 3.704 -0.524 1.246 HALA 14U 42 14U HAM HAM H 0 1 N N N -7.539 7.075 7.108 2.527 1.451 0.316 HAM 14U 43 14U HAMA HAMA H 0 0 N N N -6.636 6.681 5.632 2.511 0.685 -1.290 HAMA 14U 44 14U HAN HAN H 0 1 N N N -5.928 5.124 7.414 1.191 -1.204 -0.376 HAN 14U 45 14U HANA HANA H 0 0 N N N -4.581 6.242 7.073 1.207 -0.438 1.230 HANA 14U 46 14U HAO HAO H 0 1 N N N -5.313 7.729 8.903 0.031 1.537 0.300 HAO 14U 47 14U HAOA HAOA H 0 0 N N N -6.717 6.630 9.235 0.014 0.770 -1.306 HAOA 14U 48 14U HAP HAP H 0 1 N N N -5.207 4.865 9.960 -1.306 -1.119 -0.392 HAP 14U 49 14U HAPA HAPA H 0 0 N N N -3.769 5.885 9.535 -1.290 -0.353 1.214 HAPA 14U 50 14U HAQ HAQ H 0 1 N N N -4.334 7.461 11.322 -2.467 1.622 0.284 HAQ 14U 51 14U HAQA HAQA H 0 0 N N N -5.820 6.532 11.711 -2.482 0.856 -1.322 HAQA 14U 52 14U HAR HAR H 0 1 N N N -4.429 4.533 12.187 -3.803 -1.033 -0.408 HAR 14U 53 14U HARA HARA H 0 0 N N N -2.941 5.523 11.859 -3.787 -0.267 1.199 HARA 14U 54 14U HAS HAS H 0 1 N N N -3.484 6.951 13.825 -4.964 1.707 0.269 HAS 14U 55 14U HASA HASA H 0 0 N N N -4.931 5.944 14.157 -4.979 0.941 -1.338 HASA 14U 56 14U HAU HAU H 0 1 N N N -3.122 5.533 16.565 -7.550 1.202 -1.104 HAU 14U 57 14U H36 H36 H 0 1 N Y N -6.230 4.075 17.487 -10.536 -0.878 -0.644 H36 14U 58 # 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 14U CAA CAF SING N N 1 14U CAA HAA SING N N 2 14U CAA HAAA SING N N 3 14U CAA HAAB SING N N 4 14U CAB HAB SING N N 5 14U CAB HABA SING N N 6 14U CAB HABB SING N N 7 14U OAC CAE DOUB N N 8 14U OAD CAT DOUB N N 9 14U CAE O3 SING N N 10 14U CAF CAG SING N N 11 14U CAF HAF SING N N 12 14U CAF HAFA SING N N 13 14U CAG CAH SING N N 14 14U CAG HAG SING N N 15 14U CAG HAGA SING N N 16 14U CAH CAI SING N N 17 14U CAH HAH SING N N 18 14U CAH HAHA SING N N 19 14U CAI CAJ SING N N 20 14U CAI HAI SING N N 21 14U CAI HAIA SING N N 22 14U CAJ HAJ SING N N 23 14U CAJ HAJA SING N N 24 14U CAK CAJ SING N N 25 14U CAK CAL SING N N 26 14U CAK HAK SING N N 27 14U CAK HAKA SING N N 28 14U CAL HAL SING N N 29 14U CAL HALA SING N N 30 14U CAM CAL SING N N 31 14U CAM CAN SING N N 32 14U CAM HAM SING N N 33 14U CAM HAMA SING N N 34 14U CAN CAO SING N N 35 14U CAN HAN SING N N 36 14U CAN HANA SING N N 37 14U CAO CAP SING N N 38 14U CAO HAO SING N N 39 14U CAO HAOA SING N N 40 14U CAP CAQ SING N N 41 14U CAP HAP SING N N 42 14U CAP HAPA SING N N 43 14U CAQ CAR SING N N 44 14U CAQ HAQ SING N N 45 14U CAQ HAQA SING N N 46 14U CAR CAS SING N N 47 14U CAR HAR SING N N 48 14U CAR HARA SING N N 49 14U CAS CAT SING N N 50 14U CAS HAS SING N N 51 14U CAS HASA SING N N 52 14U CAT CAU SING N N 53 14U CAU CAB SING N N 54 14U CAU CAE SING N N 55 14U CAU HAU SING N N 56 14U O3 H36 SING N N 57 # 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 14U SMILES ACDLabs 12.01 "O=C(CCCCCCCCCCCCCCC)C(C(=O)O)C" 14U InChI InChI 1.03 "InChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19(21)22/h17H,3-16H2,1-2H3,(H,21,22)/t17-/m0/s1" 14U InChIKey InChI 1.03 CTAVBSJDGRRDNY-KRWDZBQOSA-N 14U SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCCCCCC(=O)[C@H](C)C(O)=O" 14U SMILES CACTVS 3.370 "CCCCCCCCCCCCCCCC(=O)[CH](C)C(O)=O" 14U SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCCCCCCCCCCCCCC(=O)C(C)C(=O)O" 14U SMILES "OpenEye OEToolkits" 1.7.2 "CCCCCCCCCCCCCCCC(=O)C(C)C(=O)O" # 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 14U "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-methyl-3-oxooctadecanoic acid" 14U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-methyl-3-oxidanylidene-octadecanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 14U "Create component" 2011-06-28 RCSB 14U "Modify formula" 2011-06-28 RCSB 14U "Initial release" 2013-04-24 RCSB #