data_H2V # _chem_comp.id H2V _chem_comp.name "S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] aminoethanethioate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H26 N3 O8 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "S-glycyl-4'-phosphopantetheine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-21 _chem_comp.pdbx_modified_date 2021-03-01 _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 415.400 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H2V _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 4H2V _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 H2V C C C 0 1 N N N 93.452 34.873 8.314 -5.540 -1.411 -2.004 C H2V 1 H2V N N N 0 1 N N N 89.108 36.631 9.495 -1.421 -1.763 -0.262 N H2V 2 H2V O O O 0 1 N N N 91.590 34.647 6.389 -5.158 1.070 -0.596 O H2V 3 H2V P P P 0 1 N N N 92.156 33.789 5.177 -5.641 2.321 0.294 P H2V 4 H2V S S S 0 1 N N N 85.232 37.179 16.135 7.175 0.301 0.885 S H2V 5 H2V C1 C1 C 0 1 N N N 92.484 36.041 8.101 -4.304 -1.122 -1.150 C1 H2V 6 H2V N1 N1 N 0 1 N N N 87.989 35.951 13.442 3.333 -0.563 -0.061 N1 H2V 7 H2V O1 O1 O 0 1 N N N 91.581 32.367 5.317 -6.950 1.908 1.136 O1 H2V 8 H2V C2 C2 C 0 1 N N N 93.251 37.353 8.278 -3.214 -0.500 -2.024 C2 H2V 9 H2V N2 N2 N 0 1 N N N 84.105 39.923 17.942 10.477 1.430 -1.160 N2 H2V 10 H2V O2 O2 O 0 1 N N N 91.724 34.457 3.867 -4.558 2.711 1.225 O2 H2V 11 H2V C3 C3 C 0 1 N N N 91.870 36.022 6.688 -4.676 -0.149 -0.029 C3 H2V 12 H2V O3 O3 O 0 1 N N N 93.755 33.760 5.327 -5.993 3.562 -0.669 O3 H2V 13 H2V C4 C4 C 0 1 N N S 91.408 35.953 9.213 -3.788 -2.428 -0.542 C4 H2V 14 H2V O4 O4 O 0 1 N N N 91.719 34.808 9.994 -4.812 -3.016 0.262 O4 H2V 15 H2V C5 C5 C 0 1 N N N 89.920 35.844 8.798 -2.580 -2.140 0.313 C5 H2V 16 H2V O5 O5 O 0 1 N N N 89.505 35.025 7.980 -2.651 -2.249 1.519 O5 H2V 17 H2V C6 C6 C 0 1 N N N 87.733 36.253 9.771 -0.225 -1.566 0.560 C6 H2V 18 H2V O6 O6 O 0 1 N N N 87.560 37.703 12.106 2.121 -1.116 1.713 O6 H2V 19 H2V C7 C7 C 0 1 N N N 87.639 35.539 11.095 0.943 -1.143 -0.332 C7 H2V 20 H2V O7 O7 O 0 1 N N N 85.041 39.366 14.718 7.945 0.820 -1.485 O7 H2V 21 H2V C8 C8 C 0 1 N N N 87.748 36.497 12.256 2.174 -0.940 0.514 C8 H2V 22 H2V C9 C9 C 0 1 N N N 87.515 36.562 14.674 4.529 -0.366 0.761 C9 H2V 23 H2V C10 C10 C 0 1 N N N 86.004 36.643 14.589 5.698 0.057 -0.131 C10 H2V 24 H2V C11 C11 C 0 1 N N N 84.664 38.783 15.700 8.297 0.754 -0.326 C11 H2V 25 H2V C12 C12 C 0 1 N N N 83.631 39.356 16.693 9.722 1.072 0.048 C12 H2V 26 H2V H H H 0 1 N N N 92.913 33.922 8.190 -5.304 -2.186 -2.734 H H2V 27 H2V HA HA H 0 1 N N N 94.266 34.932 7.576 -6.353 -1.751 -1.364 HA H2V 28 H2V HB HB H 0 1 N N N 93.872 34.926 9.329 -5.842 -0.502 -2.525 HB H2V 29 H2V HN HN H 0 1 N N N 89.452 37.505 9.838 -1.379 -1.623 -1.221 HN H2V 30 H2V HN1 HN1 H 0 1 N N N 88.509 35.098 13.489 3.375 -0.423 -1.020 HN1 H2V 31 H2V HO1 HO1 H 0 1 N N N 91.055 32.161 4.553 -7.701 1.640 0.589 HO1 H2V 32 H2V H2 H2 H 0 1 N N N 92.567 38.201 8.128 -3.620 0.362 -2.553 H2 H2V 33 H2V H2A H2A H 0 1 N N N 93.672 37.397 9.293 -2.382 -0.181 -1.395 H2A H2V 34 H2V H2B H2B H 0 1 N N N 94.066 37.404 7.541 -2.862 -1.237 -2.746 H2B H2V 35 H2V HN2 HN2 H 0 1 N N N 83.326 40.251 18.477 11.437 1.647 -0.935 HN2 H2V 36 H2V H3 H3 H 0 1 N N N 92.582 36.433 5.958 -3.796 0.057 0.580 H3 H2V 37 H2V H3A H3A H 0 1 N N N 90.942 36.613 6.668 -5.453 -0.593 0.594 H3A H2V 38 H2V HO3 HO3 H 0 1 N N N 94.152 34.168 4.566 -6.292 4.353 -0.199 HO3 H2V 39 H2V H4 H4 H 0 1 N N N 91.509 36.852 9.839 -3.512 -3.116 -1.341 H4 H2V 40 H2V HO4 HO4 H 0 1 N N N 91.080 34.717 10.691 -5.107 -2.458 0.994 HO4 H2V 41 H2V H6 H6 H 0 1 N N N 87.108 37.158 9.802 -0.417 -0.788 1.300 H6 H2V 42 H2V H6A H6A H 0 1 N N N 87.374 35.586 8.973 0.024 -2.497 1.069 H6A H2V 43 H2V H7 H7 H 0 1 N N N 86.671 35.019 11.152 1.135 -1.921 -1.072 H7 H2V 44 H2V H7A H7A H 0 1 N N N 88.454 34.804 11.162 0.694 -0.212 -0.841 H7A H2V 45 H2V H9 H9 H 0 1 N N N 87.810 35.947 15.537 4.337 0.412 1.501 H9 H2V 46 H2V H9A H9A H 0 1 N N N 87.940 37.571 14.781 4.778 -1.297 1.270 H9A H2V 47 H2V H10 H10 H 0 1 N N N 85.614 35.647 14.330 5.448 0.988 -0.640 H10 H2V 48 H2V H10A H10A H 0 0 N N N 85.736 37.359 13.798 5.890 -0.721 -0.871 H10A H2V 49 H2V H24 H24 H 0 1 N N N 84.595 39.223 18.461 10.425 0.696 -1.850 H24 H2V 50 H2V H12 H12 H 0 1 N N N 83.080 40.149 16.166 10.178 0.199 0.516 H12 H2V 51 H2V H26 H26 H 0 1 N N N 82.941 38.539 16.950 9.737 1.908 0.747 H26 H2V 52 # # 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 H2V C H SING N N 1 H2V C HA SING N N 2 H2V C HB SING N N 3 H2V N C6 SING N N 4 H2V N HN SING N N 5 H2V O C3 SING N N 6 H2V P O SING N N 7 H2V P O1 SING N N 8 H2V P O3 SING N N 9 H2V C1 C SING N N 10 H2V C1 C2 SING N N 11 H2V C1 C4 SING N N 12 H2V N1 C9 SING N N 13 H2V N1 HN1 SING N N 14 H2V O1 HO1 SING N N 15 H2V C2 H2 SING N N 16 H2V C2 H2A SING N N 17 H2V C2 H2B SING N N 18 H2V N2 HN2 SING N N 19 H2V O2 P DOUB N N 20 H2V C3 C1 SING N N 21 H2V C3 H3 SING N N 22 H2V C3 H3A SING N N 23 H2V O3 HO3 SING N N 24 H2V C4 O4 SING N N 25 H2V C4 H4 SING N N 26 H2V O4 HO4 SING N N 27 H2V C5 N SING N N 28 H2V C5 C4 SING N N 29 H2V O5 C5 DOUB N N 30 H2V C6 C7 SING N N 31 H2V C6 H6 SING N N 32 H2V C6 H6A SING N N 33 H2V O6 C8 DOUB N N 34 H2V C7 C8 SING N N 35 H2V C7 H7 SING N N 36 H2V C7 H7A SING N N 37 H2V O7 C11 DOUB N N 38 H2V C8 N1 SING N N 39 H2V C9 H9 SING N N 40 H2V C9 H9A SING N N 41 H2V C10 S SING N N 42 H2V C10 C9 SING N N 43 H2V C10 H10 SING N N 44 H2V C10 H10A SING N N 45 H2V C11 S SING N N 46 H2V C11 C12 SING N N 47 H2V C12 N2 SING N N 48 H2V N2 H24 SING N N 49 H2V C12 H12 SING N N 50 H2V C12 H26 SING N N 51 # # 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 H2V SMILES ACDLabs 12.01 "O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CN" H2V InChI InChI 1.03 "InChI=1S/C13H26N3O8PS/c1-13(2,8-24-25(21,22)23)11(19)12(20)16-4-3-9(17)15-5-6-26-10(18)7-14/h11,19H,3-8,14H2,1-2H3,(H,15,17)(H,16,20)(H2,21,22,23)/t11-/m1/s1" H2V InChIKey InChI 1.03 CGYKHWUDQZHKBD-LLVKDONJSA-N H2V SMILES_CANONICAL CACTVS 3.370 "CC(C)(CO[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)CN" H2V SMILES CACTVS 3.370 "CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CN" H2V SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CN)O" H2V SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CN)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 H2V "SYSTEMATIC NAME" ACDLabs 12.01 "S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] aminoethanethioate" H2V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "S-[2-[3-[(3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl)amino]propanoylamino]ethyl] 2-azanylethanethioate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H2V "Create component" 2012-09-21 RCSB H2V "Modify synonyms" 2012-09-26 RCSB H2V "Initial release" 2013-03-06 RCSB H2V "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id H2V _pdbx_chem_comp_synonyms.name "S-glycyl-4'-phosphopantetheine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##