data_4HH # _chem_comp.id 4HH _chem_comp.name "4'-phosphopanthetheine-serine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C14 H28 N3 O9 P S" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms "O-[(S)-hydroxy{[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl]oxy}phosphoryl]-L-serine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-08 _chem_comp.pdbx_modified_date 2023-11-03 _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 445.426 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4HH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2N6Y _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 4HH O O O 0 1 N N N Y N Y -5.653 -24.863 12.678 -8.016 2.933 -0.134 O 4HH 1 4HH C C C 0 1 N N N Y N Y -4.587 -25.451 12.918 -6.880 3.206 0.175 C 4HH 2 4HH CA CA C 0 1 N N S Y N N -3.972 -26.430 11.926 -5.978 2.142 0.747 CA 4HH 3 4HH N N N 0 1 N N N Y Y N -2.674 -26.844 12.438 -6.794 1.039 1.271 N 4HH 4 4HH CB CB C 0 1 N N N N N N -4.859 -27.646 11.754 -5.051 1.615 -0.350 CB 4HH 5 4HH OG OG O 0 1 N N N N N N -5.046 -28.245 13.029 -4.119 0.692 0.217 OG 4HH 6 4HH CJ CJ C 0 1 N N N N N N -7.731 -27.457 13.405 -1.220 -2.014 -0.223 CJ 4HH 7 4HH CK CK C 0 1 N N N N N N -9.203 -27.048 13.235 -0.683 -2.874 0.923 CK 4HH 8 4HH CL1 CL1 C 0 1 N N N N N N -9.658 -27.382 11.805 -0.059 -1.971 1.989 CL1 4HH 9 4HH CL2 CL2 C 0 1 N N N N N N -9.219 -25.539 13.403 -1.831 -3.675 1.541 CL2 4HH 10 4HH CL3 CL3 C 0 1 N N N N N N -11.584 -27.697 14.249 1.439 -3.055 -0.347 CL3 4HH 11 4HH CM CM C 0 1 N N R N N N -10.035 -27.850 14.295 0.377 -3.836 0.384 CM 4HH 12 4HH OM OM O 0 1 N N N N N N -9.582 -27.552 15.617 -0.234 -4.765 -0.513 OM 4HH 13 4HH NN NN N 0 1 N N N N N N -12.141 -26.647 13.665 2.297 -2.276 0.342 NN 4HH 14 4HH ON ON O 0 1 N N N N N N -12.266 -28.550 14.779 1.522 -3.128 -1.554 ON 4HH 15 4HH P P P 0 1 N N N N N N -6.153 -29.376 13.218 -2.991 -0.059 -0.652 P 4HH 16 4HH O1P O1P O 0 1 N N N N N N -6.088 -29.804 14.623 -1.947 1.023 -1.227 O1P 4HH 17 4HH O2P O2P O 0 1 N N N N N N -5.825 -30.483 12.313 -3.631 -0.774 -1.779 O2P 4HH 18 4HH O3P O3P O 0 1 N N N N N N -7.489 -28.796 12.929 -2.211 -1.115 0.280 O3P 4HH 19 4HH CO CO C 0 1 N N N N N N -12.431 -25.381 14.395 3.260 -1.437 -0.375 CO 4HH 20 4HH CP CP C 0 1 N N N N N N -12.724 -24.196 13.475 4.108 -0.659 0.634 CP 4HH 21 4HH CQ CQ C 0 1 N N N N N N -13.044 -22.922 14.250 5.099 0.205 -0.103 CQ 4HH 22 4HH CS CS C 0 1 N N N N N N -13.556 -21.038 12.782 6.920 1.823 -0.131 CS 4HH 23 4HH CT CT C 0 1 N N N N N N -12.764 -20.109 11.874 7.768 2.601 0.878 CT 4HH 24 4HH NR NR N 0 1 N N N N N N -12.693 -21.791 13.673 5.957 0.984 0.586 NR 4HH 25 4HH OR OR O 0 1 N N N N N N -13.590 -22.968 15.336 5.125 0.199 -1.315 OR 4HH 26 4HH SU SU S 0 1 N N N N N N -13.815 -19.210 10.709 8.961 3.641 -0.009 SU 4HH 27 4HH HA HA H 0 1 N N N Y N N -3.851 -25.929 10.954 -5.381 2.568 1.554 HA 4HH 28 4HH H H H 0 1 N N N Y Y N -2.088 -26.041 12.552 -7.357 0.627 0.542 H 4HH 29 4HH H2 H2 H 0 1 N Y N Y Y N -2.793 -27.297 13.321 -6.216 0.343 1.718 H2 4HH 30 4HH HB3 HB3 H 0 1 N N N N N N -5.831 -27.342 11.340 -5.643 1.111 -1.114 HB3 4HH 31 4HH HB2 HB2 H 0 1 N N N N N N -4.379 -28.364 11.073 -4.510 2.448 -0.800 HB2 4HH 32 4HH HJ3 HJ3 H 0 1 N N N N N N -7.468 -27.405 14.472 -0.403 -1.444 -0.663 HJ3 4HH 33 4HH HJ2 HJ2 H 0 1 N N N N N N -7.099 -26.758 12.837 -1.665 -2.657 -0.982 HJ2 4HH 34 4HH HL13 HL13 H 0 0 N N N N N N -9.653 -28.473 11.663 0.407 -2.587 2.758 HL13 4HH 35 4HH HL12 HL12 H 0 0 N N N N N N -10.676 -26.996 11.645 0.695 -1.333 1.528 HL12 4HH 36 4HH HL11 HL11 H 0 0 N N N N N N -8.971 -26.916 11.083 -0.834 -1.351 2.439 HL11 4HH 37 4HH HL21 HL21 H 0 0 N N N N N N -8.896 -25.280 14.422 -2.352 -4.226 0.758 HL21 4HH 38 4HH HL23 HL23 H 0 0 N N N N N N -8.534 -25.082 12.674 -1.432 -4.375 2.275 HL23 4HH 39 4HH HL22 HL22 H 0 0 N N N N N N -10.239 -25.162 13.235 -2.527 -2.993 2.030 HL22 4HH 40 4HH HL3 HL3 H 0 1 N N N N N N -9.827 -28.913 14.103 0.831 -4.378 1.214 HL3 4HH 41 4HH HM HM H 0 1 N N N N N N -10.282 -27.720 16.237 -0.659 -4.352 -1.278 HM 4HH 42 4HH HN HN H 0 1 N N N N N N -12.376 -26.706 12.695 2.276 -2.271 1.311 HN 4HH 43 4HH H4 H4 H 0 1 N N N N N N -5.844 -30.721 14.664 -1.489 1.530 -0.542 H4 4HH 44 4HH HO2 HO2 H 0 1 N N N N N N -11.559 -25.131 15.017 3.908 -2.067 -0.984 HO2 4HH 45 4HH HO3 HO3 H 0 1 N N N N N N -13.307 -25.545 15.040 2.726 -0.737 -1.016 HO3 4HH 46 4HH HP3 HP3 H 0 1 N N N N N N -13.585 -24.448 12.838 3.460 -0.029 1.244 HP3 4HH 47 4HH HP2 HP2 H 0 1 N N N N N N -11.842 -24.013 12.843 4.642 -1.359 1.276 HP2 4HH 48 4HH HS2 HS2 H 0 1 N N N N N N -14.252 -20.437 13.385 6.385 2.523 -0.772 HS2 4HH 49 4HH HS3 HS3 H 0 1 N N N N N N -14.126 -21.743 12.159 7.568 1.193 -0.740 HS3 4HH 50 4HH HT3 HT3 H 0 1 N N N N N N -12.039 -20.708 11.304 7.120 3.231 1.488 HT3 4HH 51 4HH HT2 HT2 H 0 1 N N N N N N -12.227 -19.380 12.499 8.302 1.901 1.520 HT2 4HH 52 4HH HR HR H 0 1 N N N N N N -11.779 -21.431 13.860 5.936 0.989 1.555 HR 4HH 53 4HH HU HU H 0 1 N N N N N N -12.946 -18.498 10.055 9.625 4.255 0.986 HU 4HH 54 4HH OXT OXT O 0 1 N Y N Y N Y ? ? ? -6.419 4.455 0.003 OXT 4HH 55 4HH HXT HXT H 0 1 N Y N Y N Y ? ? ? -7.033 5.102 -0.371 HXT 4HH 56 # 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 4HH SU CT SING N N 1 4HH CB CA SING N N 2 4HH CB OG SING N N 3 4HH CL1 CK SING N N 4 4HH CT CS SING N N 5 4HH CA N SING N N 6 4HH CA C SING N N 7 4HH O2P P DOUB N N 8 4HH O C DOUB N N 9 4HH CS NR SING N N 10 4HH O3P P SING N N 11 4HH O3P CJ SING N N 12 4HH OG P SING N N 13 4HH P O1P SING N N 14 4HH CK CL2 SING N N 15 4HH CK CJ SING N N 16 4HH CK CM SING N N 17 4HH CP CQ SING N N 18 4HH CP CO SING N N 19 4HH NN CL3 SING N N 20 4HH NN CO SING N N 21 4HH NR CQ SING N N 22 4HH CL3 CM SING N N 23 4HH CL3 ON DOUB N N 24 4HH CQ OR DOUB N N 25 4HH CM OM SING N N 26 4HH CA HA SING N N 27 4HH N H SING N N 28 4HH N H2 SING N N 29 4HH CB HB3 SING N N 30 4HH CB HB2 SING N N 31 4HH CJ HJ3 SING N N 32 4HH CJ HJ2 SING N N 33 4HH CL1 HL13 SING N N 34 4HH CL1 HL12 SING N N 35 4HH CL1 HL11 SING N N 36 4HH CL2 HL21 SING N N 37 4HH CL2 HL23 SING N N 38 4HH CL2 HL22 SING N N 39 4HH CM HL3 SING N N 40 4HH OM HM SING N N 41 4HH NN HN SING N N 42 4HH O1P H4 SING N N 43 4HH CO HO2 SING N N 44 4HH CO HO3 SING N N 45 4HH CP HP3 SING N N 46 4HH CP HP2 SING N N 47 4HH CS HS2 SING N N 48 4HH CS HS3 SING N N 49 4HH CT HT3 SING N N 50 4HH CT HT2 SING N N 51 4HH NR HR SING N N 52 4HH SU HU SING N N 53 4HH C OXT SING N N 54 4HH OXT HXT SING N N 55 # 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 4HH SMILES ACDLabs 12.01 "O=C(O)C(N)COP(O)(=O)OCC(C)(C(C(=O)NCCC(=O)NCCS)O)C" 4HH InChI InChI 1.03 "InChI=1S/C14H28N3O9PS/c1-14(2,8-26-27(23,24)25-7-9(15)13(21)22)11(19)12(20)17-4-3-10(18)16-5-6-28/h9,11,19,28H,3-8,15H2,1-2H3,(H,16,18)(H,17,20)(H,21,22)(H,23,24)/t9-,11-/m0/s1" 4HH InChIKey InChI 1.03 JVRAFVIBQUUZKZ-ONGXEEELSA-N 4HH SMILES_CANONICAL CACTVS 3.385 "CC(C)(CO[P](O)(=O)OC[C@H](N)C(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS" 4HH SMILES CACTVS 3.385 "CC(C)(CO[P](O)(=O)OC[CH](N)C(O)=O)[CH](O)C(=O)NCCC(=O)NCCS" 4HH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(COP(=O)(O)OC[C@@H](C(=O)O)N)[C@H](C(=O)NCCC(=O)NCCS)O" 4HH SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(COP(=O)(O)OCC(C(=O)O)N)C(C(=O)NCCC(=O)NCCS)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 4HH "SYSTEMATIC NAME" ACDLabs 12.01 "O-[(S)-hydroxy{[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl]oxy}phosphoryl]-L-serine" 4HH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3-[[(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(2-sulfanylethylamino)propyl]amino]butoxy]-oxidanyl-phosphoryl]oxy-propanoic 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 4HH "Create component" 2015-09-08 RCSB 4HH "Other modification" 2015-09-14 RCSB 4HH "Initial release" 2015-09-23 RCSB 4HH "Modify name" 2023-10-03 PDBE 4HH "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4HH _pdbx_chem_comp_synonyms.name "O-[(S)-hydroxy{[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl]oxy}phosphoryl]-L-serine" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? #