data_PA6 # _chem_comp.id PA6 _chem_comp.name "(R)-2-(FORMYLOXY)-3-(PHOSPHONOOXY)PROPYL PENTANOATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H17 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "PHOSPHATIDIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-11-07 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 284.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PA6 _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 2NR9 _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 PA6 O32 O32 O 0 1 N N N -33.432 0.486 17.950 0.933 0.009 7.745 O32 PA6 1 PA6 C31 C31 C 0 1 N N N -33.221 -0.235 18.912 0.926 0.499 6.624 C31 PA6 2 PA6 C32 C32 C 0 1 N N N -32.456 0.288 20.106 -0.278 0.575 5.713 C32 PA6 3 PA6 C33 C33 C 0 1 N N N -31.141 -0.469 20.250 -1.515 -0.061 6.345 C33 PA6 4 PA6 C34 C34 C 0 1 N N N -30.206 0.238 21.223 -2.732 0.059 5.429 C34 PA6 5 PA6 C35 C35 C 0 1 N N N -30.514 -0.152 22.652 -3.974 -0.539 6.071 C35 PA6 6 PA6 O31 O31 O 0 1 N N N -33.717 -1.606 18.891 1.996 1.065 5.990 O31 PA6 7 PA6 C3 C3 C 0 1 N N N -34.628 -2.070 19.889 3.220 1.070 6.732 C3 PA6 8 PA6 C2 C2 C 0 1 N N R -36.049 -1.620 19.557 4.304 1.731 5.891 C2 PA6 9 PA6 O21 O21 O 0 1 N N N -36.750 -2.672 18.894 3.882 3.064 5.594 O21 PA6 10 PA6 C21 C21 C 0 1 N N N -37.635 -3.543 19.652 4.736 3.787 4.825 C21 PA6 11 PA6 O22 O22 O 0 1 N N N -38.842 -3.362 19.626 5.809 3.430 4.365 O22 PA6 12 PA6 C1 C1 C 0 1 N N N -36.781 -1.270 20.845 5.630 1.793 6.641 C1 PA6 13 PA6 O11 O11 O 0 1 N N N -35.877 -1.352 21.943 5.474 2.551 7.836 O11 PA6 14 PA6 P P P 0 1 N N N -35.568 -0.046 22.827 6.762 2.747 8.792 P PA6 15 PA6 O13 O13 O 0 1 N N N -34.616 -0.538 23.892 7.245 1.226 9.054 O13 PA6 16 PA6 O14 O14 O 0 1 N N N -34.959 0.920 21.837 6.517 3.557 10.032 O14 PA6 17 PA6 O12 O12 O 0 1 N N N -36.924 0.369 23.346 7.895 3.331 7.797 O12 PA6 18 PA6 H321 1H32 H 0 0 N N N -32.247 1.359 19.964 -0.476 1.631 5.497 H321 PA6 19 PA6 H322 2H32 H 0 0 N N N -33.059 0.144 21.015 -0.033 0.057 4.779 H322 PA6 20 PA6 H331 1H33 H 0 0 N N N -31.351 -1.481 20.628 -1.317 -1.119 6.560 H331 PA6 21 PA6 H332 2H33 H 0 0 N N N -30.653 -0.515 19.265 -1.728 0.421 7.308 H332 PA6 22 PA6 H341 1H34 H 0 0 N N N -29.169 -0.045 20.991 -2.536 -0.453 4.480 H341 PA6 23 PA6 H342 2H34 H 0 0 N N N -30.346 1.324 21.118 -2.920 1.114 5.196 H342 PA6 24 PA6 H351 1H35 H 0 0 N N N -30.589 -1.247 22.726 -3.830 -1.602 6.288 H351 PA6 25 PA6 H352 2H35 H 0 0 N N N -29.709 0.206 23.311 -4.217 -0.026 7.007 H352 PA6 26 PA6 H353 3H35 H 0 0 N N N -31.468 0.302 22.958 -4.832 -0.443 5.398 H353 PA6 27 PA6 H31 1H3 H 0 1 N N N -34.596 -3.169 19.926 3.047 1.622 7.662 H31 PA6 28 PA6 H32 2H3 H 0 1 N N N -34.337 -1.651 20.863 3.479 0.032 6.965 H32 PA6 29 PA6 H2 H2 H 0 1 N N N -36.004 -0.740 18.899 4.416 1.214 4.931 H2 PA6 30 PA6 H21 H21 H 0 1 N N N -37.224 -4.351 20.239 4.302 4.787 4.667 H21 PA6 31 PA6 H11 1H1 H 0 1 N N N -37.179 -0.247 20.774 6.411 2.268 6.039 H11 PA6 32 PA6 H12 2H1 H 0 1 N N N -37.610 -1.977 20.999 5.967 0.793 6.932 H12 PA6 33 PA6 HO12 HO12 H 0 0 N N N -36.889 0.456 24.291 8.763 3.595 8.170 HO12 PA6 34 PA6 HO13 HO13 H 0 0 N N N -33.749 -0.641 23.519 7.972 1.063 9.692 HO13 PA6 35 # # 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 PA6 O32 C31 DOUB N N 1 PA6 C31 O31 SING N N 2 PA6 C31 C32 SING N N 3 PA6 C32 C33 SING N N 4 PA6 C32 H321 SING N N 5 PA6 C32 H322 SING N N 6 PA6 C33 C34 SING N N 7 PA6 C33 H331 SING N N 8 PA6 C33 H332 SING N N 9 PA6 C34 C35 SING N N 10 PA6 C34 H341 SING N N 11 PA6 C34 H342 SING N N 12 PA6 C35 H351 SING N N 13 PA6 C35 H352 SING N N 14 PA6 C35 H353 SING N N 15 PA6 O31 C3 SING N N 16 PA6 C3 C2 SING N N 17 PA6 C3 H31 SING N N 18 PA6 C3 H32 SING N N 19 PA6 C2 O21 SING N N 20 PA6 C2 C1 SING N N 21 PA6 C2 H2 SING N N 22 PA6 O21 C21 SING N N 23 PA6 C21 O22 DOUB N N 24 PA6 C21 H21 SING N N 25 PA6 C1 O11 SING N N 26 PA6 C1 H11 SING N N 27 PA6 C1 H12 SING N N 28 PA6 O11 P SING N N 29 PA6 P O14 DOUB N N 30 PA6 P O13 SING N N 31 PA6 P O12 SING N N 32 PA6 O13 HO13 SING N N 33 PA6 O12 HO12 SING N N 34 # # 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 PA6 SMILES ACDLabs 10.04 "O=P(O)(OCC(OC=O)COC(=O)CCCC)O" PA6 SMILES_CANONICAL CACTVS 3.341 "CCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC=O" PA6 SMILES CACTVS 3.341 "CCCCC(=O)OC[CH](CO[P](O)(O)=O)OC=O" PA6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCC(=O)OC[C@H](COP(=O)(O)O)OC=O" PA6 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCC(=O)OCC(COP(=O)(O)O)OC=O" PA6 InChI InChI 1.03 "InChI=1S/C9H17O8P/c1-2-3-4-9(11)15-5-8(16-7-10)6-17-18(12,13)14/h7-8H,2-6H2,1H3,(H2,12,13,14)/t8-/m1/s1" PA6 InChIKey InChI 1.03 JDTMNMAQWVSSOO-MRVPVSSYSA-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 PA6 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-(formyloxy)-3-(phosphonooxy)propyl pentanoate" PA6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-2-methanoyloxy-3-phosphonooxy-propyl] pentanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PA6 "Create component" 2006-11-07 RCSB PA6 "Modify descriptor" 2011-06-04 RCSB PA6 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PA6 _pdbx_chem_comp_synonyms.name "PHOSPHATIDIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##