data_SC0 # _chem_comp.id SC0 _chem_comp.name "(6E,11E)-HEPTADECA-6,11-DIENE-9,9-DIYLBIS(PHOSPHONIC ACID)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H34 O6 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-28 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 396.396 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SC0 _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 SC0 CAA CAA C 0 1 N N N 35.968 51.069 8.520 8.229 2.630 0.156 CAA SC0 1 SC0 CAM CAM C 0 1 N N N 34.497 51.497 8.553 7.099 1.747 0.687 CAM SC0 2 SC0 CAS CAS C 0 1 N N N 33.563 50.287 8.643 6.404 1.049 -0.483 CAS SC0 3 SC0 CAU CAU C 0 1 N N N 32.103 50.727 8.790 5.273 0.166 0.049 CAU SC0 4 SC0 CAO CAO C 0 1 N N N 31.141 49.549 8.969 4.578 -0.533 -1.122 CAO SC0 5 SC0 CAI CAI C 0 1 N N N 31.042 48.755 7.829 3.464 -1.402 -0.598 CAI SC0 6 SC0 CAK CAK C 0 1 N N N 29.807 48.266 7.424 2.245 -1.249 -1.052 CAK SC0 7 SC0 CAQ CAQ C 0 1 N N N 29.723 47.471 6.284 1.131 -2.119 -0.529 CAQ SC0 8 SC0 CAW CAW C 0 1 N N N 28.929 46.177 6.491 -0.000 -1.235 0.001 CAW SC0 9 SC0 PAX PAX P 0 1 N N N 29.461 44.906 5.237 0.632 -0.181 1.348 PAX SC0 10 SC0 OAE OAE O 0 1 N N N 30.957 44.451 5.609 1.070 -1.104 2.592 OAE SC0 11 SC0 OAF OAF O 0 1 N N N 28.527 43.616 5.483 1.907 0.652 0.823 OAF SC0 12 SC0 OAC OAC O 0 1 N N N 29.350 45.428 3.856 -0.427 0.758 1.779 OAC SC0 13 SC0 PAY PAY P 0 1 N N N 27.115 46.461 6.173 -0.632 -0.184 -1.347 PAY SC0 14 SC0 OAG OAG O 0 1 N N N 26.336 45.162 6.712 -1.070 -1.110 -2.589 OAG SC0 15 SC0 OAH OAH O 0 1 N N N 26.688 47.723 7.074 -1.907 0.650 -0.825 OAH SC0 16 SC0 OAD OAD O 0 1 N N N 26.866 46.726 4.739 0.427 0.754 -1.780 OAD SC0 17 SC0 CAR CAR C 0 1 N N N 29.244 45.519 7.839 -1.131 -2.118 0.533 CAR SC0 18 SC0 CAL CAL C 0 1 N N N 28.490 45.946 8.923 -2.245 -1.247 1.055 CAL SC0 19 SC0 CAJ CAJ C 0 1 N N N 29.124 46.002 10.161 -3.464 -1.401 0.601 CAJ SC0 20 SC0 CAP CAP C 0 1 N N N 28.454 46.380 11.317 -4.578 -0.530 1.123 CAP SC0 21 SC0 CAV CAV C 0 1 N N N 28.273 45.125 12.177 -5.273 0.166 -0.049 CAV SC0 22 SC0 CAT CAT C 0 1 N N N 27.729 45.401 13.581 -6.404 1.050 0.481 CAT SC0 23 SC0 CAN CAN C 0 1 N N N 27.641 44.095 14.373 -7.099 1.746 -0.691 CAN SC0 24 SC0 CAB CAB C 0 1 N N N 27.079 44.332 15.777 -8.229 2.630 -0.161 CAB SC0 25 SC0 HAA1 1HAA H 0 0 N N N 36.297 50.966 7.475 7.818 3.378 -0.522 HAA1 SC0 26 SC0 HAA2 2HAA H 0 0 N N N 36.582 51.829 9.025 8.725 3.128 0.989 HAA2 SC0 27 SC0 HAA3 3HAA H 0 0 N N N 36.080 50.104 9.036 8.951 2.013 -0.380 HAA3 SC0 28 SC0 HAM1 1HAM H 0 0 N N N 34.334 52.137 9.432 7.510 0.999 1.365 HAM1 SC0 29 SC0 HAM2 2HAM H 0 0 N N N 34.273 52.039 7.622 6.377 2.365 1.223 HAM2 SC0 30 SC0 HAS1 1HAS H 0 0 N N N 33.665 49.689 7.726 5.992 1.797 -1.160 HAS1 SC0 31 SC0 HAS2 2HAS H 0 0 N N N 33.841 49.695 9.527 7.125 0.432 -1.018 HAS2 SC0 32 SC0 HAU1 1HAU H 0 0 N N N 32.024 51.376 9.675 5.684 -0.582 0.726 HAU1 SC0 33 SC0 HAU2 2HAU H 0 0 N N N 31.819 51.250 7.865 4.551 0.783 0.584 HAU2 SC0 34 SC0 HAO1 1HAO H 0 0 N N N 31.508 48.924 9.796 4.167 0.216 -1.799 HAO1 SC0 35 SC0 HAO2 2HAO H 0 0 N N N 30.143 49.963 9.174 5.299 -1.150 -1.657 HAO2 SC0 36 SC0 HAI HAI H 0 1 N N N 31.928 48.519 7.258 3.671 -2.151 0.152 HAI SC0 37 SC0 HAK HAK H 0 1 N N N 28.917 48.501 7.990 2.038 -0.500 -1.802 HAK SC0 38 SC0 HAQ1 1HAQ H 0 0 N N N 29.224 48.055 5.497 0.753 -2.749 -1.333 HAQ1 SC0 39 SC0 HAQ2 2HAQ H 0 0 N N N 30.750 47.181 6.016 1.509 -2.747 0.278 HAQ2 SC0 40 SC0 HAR1 1HAR H 0 0 N N N 29.068 44.439 7.724 -1.509 -2.748 -0.272 HAR1 SC0 41 SC0 HAR2 2HAR H 0 0 N N N 30.282 45.798 8.071 -0.753 -2.746 1.339 HAR2 SC0 42 SC0 HAL HAL H 0 1 N N N 27.452 46.224 8.811 -2.038 -0.496 1.804 HAL SC0 43 SC0 HAJ HAJ H 0 1 N N N 30.171 45.743 10.224 -3.671 -2.151 -0.148 HAJ SC0 44 SC0 HAP1 1HAP H 0 0 N N N 29.040 47.133 11.865 -5.299 -1.146 1.659 HAP1 SC0 45 SC0 HAP2 2HAP H 0 0 N N N 27.478 46.823 11.070 -4.167 0.220 1.798 HAP2 SC0 46 SC0 HAV1 1HAV H 0 0 N N N 27.562 44.461 11.663 -4.551 0.782 -0.586 HAV1 SC0 47 SC0 HAV2 2HAV H 0 0 N N N 29.270 44.678 12.303 -5.684 -0.584 -0.725 HAV2 SC0 48 SC0 HAT1 1HAT H 0 0 N N N 28.403 46.097 14.102 -7.125 0.434 1.017 HAT1 SC0 49 SC0 HAT2 2HAT H 0 0 N N N 26.725 45.843 13.500 -5.992 1.800 1.156 HAT2 SC0 50 SC0 HAN1 1HAN H 0 0 N N N 26.979 43.399 13.838 -6.377 2.362 -1.228 HAN1 SC0 51 SC0 HAN2 2HAN H 0 0 N N N 28.654 43.678 14.470 -7.510 0.996 -1.367 HAN2 SC0 52 SC0 HAB1 1HAB H 0 0 N N N 27.907 44.389 16.499 -8.951 2.014 0.375 HAB1 SC0 53 SC0 HAB2 2HAB H 0 0 N N N 26.515 45.276 15.791 -7.818 3.380 0.514 HAB2 SC0 54 SC0 HAB3 3HAB H 0 0 N N N 26.412 43.501 16.050 -8.725 3.126 -0.996 HAB3 SC0 55 SC0 HAE HAE H 0 1 N N N 31.468 44.361 4.813 1.417 -0.609 3.346 HAE SC0 56 SC0 HAF HAF H 0 1 N N N 28.343 43.194 4.652 2.642 0.100 0.524 HAF SC0 57 SC0 HAG HAG H 0 1 N N N 26.182 44.563 5.991 -1.417 -0.617 -3.345 HAG SC0 58 SC0 HAH HAH H 0 1 N N N 26.604 47.451 7.980 -2.642 0.098 -0.525 HAH SC0 59 # 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 SC0 CAA CAM SING N N 1 SC0 CAA HAA1 SING N N 2 SC0 CAA HAA2 SING N N 3 SC0 CAA HAA3 SING N N 4 SC0 CAM CAS SING N N 5 SC0 CAM HAM1 SING N N 6 SC0 CAM HAM2 SING N N 7 SC0 CAS CAU SING N N 8 SC0 CAS HAS1 SING N N 9 SC0 CAS HAS2 SING N N 10 SC0 CAU CAO SING N N 11 SC0 CAU HAU1 SING N N 12 SC0 CAU HAU2 SING N N 13 SC0 CAO CAI SING N N 14 SC0 CAO HAO1 SING N N 15 SC0 CAO HAO2 SING N N 16 SC0 CAI CAK DOUB N E 17 SC0 CAI HAI SING N N 18 SC0 CAK CAQ SING N N 19 SC0 CAK HAK SING N N 20 SC0 CAQ CAW SING N N 21 SC0 CAQ HAQ1 SING N N 22 SC0 CAQ HAQ2 SING N N 23 SC0 CAW CAR SING N N 24 SC0 CAW PAX SING N N 25 SC0 CAW PAY SING N N 26 SC0 PAX OAE SING N N 27 SC0 PAX OAF SING N N 28 SC0 PAX OAC DOUB N N 29 SC0 OAE HAE SING N N 30 SC0 OAF HAF SING N N 31 SC0 PAY OAG SING N N 32 SC0 PAY OAH SING N N 33 SC0 PAY OAD DOUB N N 34 SC0 OAG HAG SING N N 35 SC0 OAH HAH SING N N 36 SC0 CAR CAL SING N N 37 SC0 CAR HAR1 SING N N 38 SC0 CAR HAR2 SING N N 39 SC0 CAL CAJ DOUB N E 40 SC0 CAL HAL SING N N 41 SC0 CAJ CAP SING N N 42 SC0 CAJ HAJ SING N N 43 SC0 CAP CAV SING N N 44 SC0 CAP HAP1 SING N N 45 SC0 CAP HAP2 SING N N 46 SC0 CAV CAT SING N N 47 SC0 CAV HAV1 SING N N 48 SC0 CAV HAV2 SING N N 49 SC0 CAT CAN SING N N 50 SC0 CAT HAT1 SING N N 51 SC0 CAT HAT2 SING N N 52 SC0 CAN CAB SING N N 53 SC0 CAN HAN1 SING N N 54 SC0 CAN HAN2 SING N N 55 SC0 CAB HAB1 SING N N 56 SC0 CAB HAB2 SING N N 57 SC0 CAB HAB3 SING N N 58 # 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 SC0 SMILES ACDLabs 10.04 "O=P(O)(O)C(C/C=C/CCCCC)(C/C=C/CCCCC)P(=O)(O)O" SC0 SMILES_CANONICAL CACTVS 3.341 "CCCCC\C=C\CC(C\C=C\CCCCC)([P](O)(O)=O)[P](O)(O)=O" SC0 SMILES CACTVS 3.341 "CCCCCC=CCC(CC=CCCCCC)([P](O)(O)=O)[P](O)(O)=O" SC0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCC\C=C\CC(C\C=C\CCCCC)(P(=O)(O)O)P(=O)(O)O" SC0 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCC=CCC(CC=CCCCCC)(P(=O)(O)O)P(=O)(O)O" SC0 InChI InChI 1.03 "InChI=1S/C17H34O6P2/c1-3-5-7-9-11-13-15-17(24(18,19)20,25(21,22)23)16-14-12-10-8-6-4-2/h11-14H,3-10,15-16H2,1-2H3,(H2,18,19,20)(H2,21,22,23)/b13-11+,14-12+" SC0 InChIKey InChI 1.03 PFKBXXKNHWTTCS-PHEQNACWSA-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 SC0 "SYSTEMATIC NAME" ACDLabs 10.04 "(6E,11E)-heptadeca-6,11-diene-9,9-diylbis(phosphonic acid)" SC0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(6E,11E)-9-phosphonoheptadeca-6,11-dien-9-yl]phosphonic 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 SC0 "Create component" 2007-06-28 RCSB SC0 "Modify descriptor" 2011-06-04 RCSB #