data_PN2 # _chem_comp.id PN2 _chem_comp.name "4'-(3-AMINOPROPIONIC) PHOSPHOPANTETHEINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H26 N3 O8 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-AMINO-3-(HYDROXY-(3-HYDROXY-3-[2-(MERCAPTO-ETHYLCARBAMOYL]-2,2-DIMETHYL-PROPOXY-PHOSPHORYLOXY)-PROPIONIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-07-13 _chem_comp.pdbx_modified_date 2021-03-13 _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 427.410 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PN2 _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 ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 PN2 CA CA C 0 1 N N N 16.881 41.633 19.348 -3.126 0.255 -5.832 CA PN2 1 PN2 N N N 0 1 N N N 18.155 41.468 20.040 -4.079 1.070 -6.408 N PN2 2 PN2 C C C 0 1 N N N 15.701 41.047 20.146 -3.081 -1.014 -6.136 C PN2 3 PN2 O O O 0 1 N N N 14.671 41.690 20.271 -3.039 -2.188 -6.417 O PN2 4 PN2 CB CB C 0 1 N N N 16.936 41.139 17.903 -2.136 0.831 -4.852 CB PN2 5 PN2 O5 O5 O 0 1 N N N 15.660 41.350 17.271 -1.259 -0.201 -4.398 O5 PN2 6 PN2 P6 P6 P 0 1 N N S 15.594 42.315 15.974 -0.234 0.480 -3.361 P6 PN2 7 PN2 O7 O7 O 0 1 N N N 15.509 41.418 14.698 -1.058 1.112 -2.130 O7 PN2 8 PN2 O8 O8 O 0 1 N N N 16.992 43.123 15.912 0.524 1.550 -4.047 O8 PN2 9 PN2 O9 O9 O 0 1 N N N 14.330 43.175 16.027 0.788 -0.632 -2.807 O9 PN2 10 PN2 C11 C11 C 0 1 N N N 12.498 44.709 16.856 2.670 -0.976 -1.330 C11 PN2 11 PN2 C12 C12 C 0 1 N N N 13.685 43.687 17.210 1.667 0.031 -1.896 C12 PN2 12 PN2 C13 C13 C 0 1 N N N 11.313 43.927 16.159 1.918 -2.087 -0.596 C13 PN2 13 PN2 C14 C14 C 0 1 N N N 12.087 45.263 18.213 3.485 -1.582 -2.475 C14 PN2 14 PN2 C10 C10 C 0 1 N N R 13.023 45.887 15.767 3.611 -0.265 -0.355 C10 PN2 15 PN2 O10 O10 O 0 1 N N N 11.890 46.489 15.016 4.412 0.678 -1.068 O10 PN2 16 PN2 C9 C9 C 0 1 N N N 13.814 47.108 16.427 2.800 0.452 0.691 C9 PN2 17 PN2 O39 O39 O 0 1 N N N 13.215 48.306 16.486 2.744 1.664 0.689 O39 PN2 18 PN2 N8 N8 N 0 1 N N N 15.037 46.885 16.930 2.136 -0.250 1.630 N8 PN2 19 PN2 C7 C7 C 0 1 N N N 16.189 47.854 17.041 1.414 0.448 2.695 C7 PN2 20 PN2 C42 C42 C 0 1 N N N 15.765 49.305 17.449 0.753 -0.575 3.620 C42 PN2 21 PN2 C43 C43 C 0 1 N N N 15.632 49.502 18.971 0.010 0.144 4.716 C43 PN2 22 PN2 O44 O44 O 0 1 N N N 16.660 49.493 19.801 0.009 1.356 4.754 O44 PN2 23 PN2 N4 N4 N 0 1 N N N 14.380 49.689 19.364 -0.653 -0.559 5.655 N4 PN2 24 PN2 C3 C3 C 0 1 N N N 13.953 49.738 20.838 -1.375 0.139 6.720 C3 PN2 25 PN2 C47 C47 C 0 1 N N N 12.456 49.877 20.929 -2.036 -0.884 7.645 C47 PN2 26 PN2 S1 S1 S 0 1 N N N 11.836 49.908 22.692 -2.931 -0.018 8.965 S1 PN2 27 PN2 HN1 1HN H 0 1 N N N 18.936 41.856 19.511 -4.716 0.699 -7.039 HN1 PN2 28 PN2 HN2 2HN H 0 1 N N N 18.320 40.490 20.277 -4.113 2.012 -6.182 HN2 PN2 29 PN2 HCB1 1HCB H 0 0 N N N 17.771 41.606 17.330 -2.671 1.253 -4.001 HCB1 PN2 30 PN2 HCB2 2HCB H 0 0 N N N 17.268 40.077 17.834 -1.554 1.613 -5.340 HCB2 PN2 31 PN2 HOP6 6HOP H 0 0 N N N 15.470 41.984 13.936 -1.536 0.383 -1.711 HOP6 PN2 32 PN2 H121 1H12 H 0 0 N N N 13.323 42.859 17.863 1.087 0.462 -1.081 H121 PN2 33 PN2 H122 2H12 H 0 0 N N N 14.423 44.150 17.904 2.203 0.822 -2.420 H122 PN2 34 PN2 H131 1H13 H 0 0 N N N 10.488 44.636 15.913 1.244 -1.646 0.137 H131 PN2 35 PN2 H132 2H13 H 0 0 N N N 11.655 43.354 15.265 1.343 -2.672 -1.313 H132 PN2 36 PN2 H133 3H13 H 0 0 N N N 10.957 43.067 16.773 2.633 -2.735 -0.088 H133 PN2 37 PN2 H141 1H14 H 0 0 N N N 11.262 45.972 17.967 4.073 -0.800 -2.956 H141 PN2 38 PN2 H142 2H14 H 0 0 N N N 11.817 44.486 18.966 4.153 -2.348 -2.080 H142 PN2 39 PN2 H143 3H14 H 0 0 N N N 12.922 45.711 18.800 2.810 -2.029 -3.204 H143 PN2 40 PN2 H10 10H H 0 1 N N N 13.717 45.321 15.102 4.257 -0.999 0.125 H10 PN2 41 PN2 H10O 10OH H 0 0 N N N 12.185 47.152 14.403 3.803 1.308 -1.478 H10O PN2 42 PN2 HN8 8HN H 0 1 N N N 15.094 45.917 17.248 2.137 -1.220 1.600 HN8 PN2 43 PN2 H71 1H7 H 0 1 N N N 16.964 47.461 17.740 2.113 1.058 3.268 H71 PN2 44 PN2 H72 2H7 H 0 1 N N N 16.779 47.870 16.095 0.649 1.088 2.256 H72 PN2 45 PN2 H421 1H42 H 0 0 N N N 16.463 50.057 17.013 0.054 -1.185 3.047 H421 PN2 46 PN2 H422 2H42 H 0 0 N N N 14.824 49.602 16.929 1.518 -1.215 4.059 H422 PN2 47 PN2 HN4 4HN H 0 1 N N N 13.764 49.792 18.557 -0.652 -1.529 5.625 HN4 PN2 48 PN2 H31 1H3 H 0 1 N N N 14.328 48.859 21.413 -0.676 0.749 7.294 H31 PN2 49 PN2 H2 2H H 0 1 N N N 14.484 50.539 21.402 -2.140 0.779 6.281 H2 PN2 50 PN2 H471 1H47 H 0 0 N N N 12.103 50.772 20.366 -2.735 -1.493 7.072 H471 PN2 51 PN2 H472 2H47 H 0 0 N N N 11.944 49.080 20.340 -1.271 -1.524 8.085 H472 PN2 52 PN2 HS HS H 0 1 N N N 10.891 49.995 22.749 -3.422 -1.070 9.644 HS PN2 53 # # 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 PN2 CA N SING N N 1 PN2 CA C DOUB N E 2 PN2 CA CB SING N N 3 PN2 N HN1 SING N N 4 PN2 N HN2 SING N N 5 PN2 C O DOUB N N 6 PN2 CB O5 SING N N 7 PN2 CB HCB1 SING N N 8 PN2 CB HCB2 SING N N 9 PN2 O5 P6 SING N N 10 PN2 P6 O7 SING N N 11 PN2 P6 O8 DOUB N N 12 PN2 P6 O9 SING N N 13 PN2 O7 HOP6 SING N N 14 PN2 O9 C12 SING N N 15 PN2 C11 C12 SING N N 16 PN2 C11 C13 SING N N 17 PN2 C11 C14 SING N N 18 PN2 C11 C10 SING N N 19 PN2 C12 H121 SING N N 20 PN2 C12 H122 SING N N 21 PN2 C13 H131 SING N N 22 PN2 C13 H132 SING N N 23 PN2 C13 H133 SING N N 24 PN2 C14 H141 SING N N 25 PN2 C14 H142 SING N N 26 PN2 C14 H143 SING N N 27 PN2 C10 O10 SING N N 28 PN2 C10 C9 SING N N 29 PN2 C10 H10 SING N N 30 PN2 O10 H10O SING N N 31 PN2 C9 O39 DOUB N N 32 PN2 C9 N8 SING N N 33 PN2 N8 C7 SING N N 34 PN2 N8 HN8 SING N N 35 PN2 C7 C42 SING N N 36 PN2 C7 H71 SING N N 37 PN2 C7 H72 SING N N 38 PN2 C42 C43 SING N N 39 PN2 C42 H421 SING N N 40 PN2 C42 H422 SING N N 41 PN2 C43 O44 DOUB N N 42 PN2 C43 N4 SING N N 43 PN2 N4 C3 SING N N 44 PN2 N4 HN4 SING N N 45 PN2 C3 C47 SING N N 46 PN2 C3 H31 SING N N 47 PN2 C3 H2 SING N N 48 PN2 C47 S1 SING N N 49 PN2 C47 H471 SING N N 50 PN2 C47 H472 SING N N 51 PN2 S1 HS SING N N 52 # # 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 PN2 SMILES ACDLabs 10.04 "O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OCC(=C=O)/N" PN2 SMILES_CANONICAL CACTVS 3.341 "CC(C)(CO[P@@](O)(=O)OCC(N)=C=O)[C@@H](O)C(=O)NCCC(=O)NCCS" PN2 SMILES CACTVS 3.341 "CC(C)(CO[P](O)(=O)OCC(N)=C=O)[CH](O)C(=O)NCCC(=O)NCCS" PN2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(CO[P@](=O)(O)OCC(=C=O)N)[C@H](C(=O)NCCC(=O)NCCS)O" PN2 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(COP(=O)(O)OCC(=C=O)N)C(C(=O)NCCC(=O)NCCS)O" PN2 InChI InChI 1.03 "InChI=1S/C14H26N3O8PS/c1-14(2,9-25-26(22,23)24-8-10(15)7-18)12(20)13(21)17-4-3-11(19)16-5-6-27/h12,20,27H,3-6,8-9,15H2,1-2H3,(H,16,19)(H,17,21)(H,22,23)/t12-/m0/s1" PN2 InChIKey InChI 1.03 ZGRYNLLRYMHWCW-LBPRGKRZSA-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 PN2 "SYSTEMATIC NAME" ACDLabs 10.04 "N~3~-[(2R)-4-{[(S)-[(2-amino-3-oxoprop-2-en-1-yl)oxy](hydroxy)phosphoryl]oxy}-2-hydroxy-3,3-dimethylbutanoyl]-N-(2-sulfanylethyl)-beta-alaninamide" PN2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2-amino-3-oxo-prop-2-enyl) [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PN2 "Create component" 2000-07-13 EBI PN2 "Modify descriptor" 2011-06-04 RCSB PN2 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PN2 _pdbx_chem_comp_synonyms.name "2-AMINO-3-(HYDROXY-(3-HYDROXY-3-[2-(MERCAPTO-ETHYLCARBAMOYL]-2,2-DIMETHYL-PROPOXY-PHOSPHORYLOXY)-PROPIONIC ACID" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##