data_PNY # _chem_comp.id PNY _chem_comp.name "(2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H22 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "pantetheine; (R)-2,4-Dihydroxy-N-(3-((2-mercaptoethyl)amino)-3-oxopropyl)-3,3-dimethylbutanamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-06 _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 278.368 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PNY _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 3ND7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 PNY CAA CAA C 0 1 N N N -9.148 11.816 7.862 -4.282 -0.733 1.174 CAA PNY 1 PNY CAB CAB C 0 1 N N N -11.599 11.784 7.227 -3.269 -1.703 -0.894 CAB PNY 2 PNY OAC OAC O 0 1 N N N -10.964 16.255 1.600 2.499 1.158 0.864 OAC PNY 3 PNY OAD OAD O 0 1 N N N -10.317 14.710 4.556 -2.367 1.814 0.835 OAD PNY 4 PNY OAE OAE O 0 1 N N N -7.865 12.352 7.465 -4.741 -2.030 1.558 OAE PNY 5 PNY CAF CAF C 0 1 N N N -10.239 12.545 7.089 -4.229 -0.641 -0.352 CAF PNY 6 PNY SAG SAG S 0 1 N N N -6.255 17.315 1.165 7.559 -0.336 0.208 SAG PNY 7 PNY CAH CAH C 0 1 N N N -7.635 16.286 1.823 5.953 -0.779 -0.509 CAH PNY 8 PNY CAI CAI C 0 1 N N N -10.351 13.977 7.630 -5.628 -0.878 -0.926 CAI PNY 9 PNY CAJ CAJ C 0 1 N N N -8.316 15.650 0.636 4.852 0.056 0.148 CAJ PNY 10 PNY CAK CAK C 0 1 N N N -12.253 13.704 2.913 -0.001 0.779 0.059 CAK PNY 11 PNY CAL CAL C 0 1 N N N -11.537 13.851 1.570 1.100 -0.056 -0.599 CAL PNY 12 PNY NAM NAM N 0 1 N N N -9.376 14.720 0.994 3.555 -0.301 -0.431 NAM PNY 13 PNY NAN NAN N 0 1 N N N -11.466 12.908 3.871 -1.298 0.421 -0.521 NAN PNY 14 PNY CAO CAO C 0 1 N N N -10.599 15.079 1.403 2.434 0.311 -0.002 CAO PNY 15 PNY CAP CAP C 0 1 N N N -10.553 13.501 4.639 -2.419 1.034 -0.091 CAP PNY 16 PNY CAQ CAQ C 0 1 N N R -9.712 12.625 5.630 -3.737 0.748 -0.763 CAQ PNY 17 PNY OAR OAR O 0 1 N N N -9.466 11.326 5.136 -4.697 1.730 -0.366 OAR PNY 18 PNY HAA HAA H 0 1 N N N -9.188 10.740 7.636 -4.965 0.023 1.560 HAA PNY 19 PNY HAAA HAAA H 0 0 N N N -9.295 11.964 8.942 -3.285 -0.564 1.583 HAAA PNY 20 PNY HAB HAB H 0 1 N N N -12.378 12.320 6.665 -3.683 -2.694 -0.710 HAB PNY 21 PNY HABA HABA H 0 0 N N N -11.492 10.766 6.825 -3.136 -1.559 -1.966 HABA PNY 22 PNY HABB HABB H 0 0 N N N -11.883 11.731 8.288 -2.306 -1.612 -0.392 HABB PNY 23 PNY HOAE HOAE H 0 0 N N N -7.174 11.906 7.940 -4.799 -2.160 2.514 HOAE PNY 24 PNY HSAG HSAG H 0 0 N N N -5.744 17.809 2.253 8.416 -1.134 -0.453 HSAG PNY 25 PNY HAH HAH H 0 1 N N N -7.245 15.511 2.499 5.967 -0.581 -1.581 HAH PNY 26 PNY HAHA HAHA H 0 0 N N N -8.346 16.913 2.380 5.757 -1.837 -0.338 HAHA PNY 27 PNY HAI HAI H 0 1 N N N -11.136 14.517 7.080 -6.298 -0.089 -0.585 HAI PNY 28 PNY HAIA HAIA H 0 0 N N N -10.607 13.946 8.699 -5.580 -0.869 -2.015 HAIA PNY 29 PNY HAIB HAIB H 0 0 N N N -9.389 14.495 7.498 -6.001 -1.844 -0.587 HAIB PNY 30 PNY HAJ HAJ H 0 1 N N N -8.758 16.452 0.027 4.838 -0.141 1.220 HAJ PNY 31 PNY HAJA HAJA H 0 0 N N N -7.557 15.097 0.064 5.048 1.115 -0.023 HAJA PNY 32 PNY HAK HAK H 0 1 N N N -12.415 14.706 3.337 -0.015 0.581 1.131 HAK PNY 33 PNY HAKA HAKA H 0 0 N N N -13.217 13.201 2.745 0.195 1.837 -0.112 HAKA PNY 34 PNY HAL HAL H 0 1 N N N -10.918 12.952 1.434 0.904 -1.115 -0.427 HAL PNY 35 PNY HALA HALA H 0 0 N N N -12.315 13.932 0.797 1.114 0.141 -1.671 HALA PNY 36 PNY HNAM HNAM H 0 0 N N N -9.177 13.742 0.930 3.504 -0.978 -1.124 HNAM PNY 37 PNY HNAN HNAN H 0 0 N N N -11.617 11.922 3.945 -1.349 -0.256 -1.213 HNAN PNY 38 PNY HAQ HAQ H 0 1 N N N -8.765 13.182 5.688 -3.609 0.783 -1.845 HAQ PNY 39 PNY HOAR HOAR H 0 0 N N N -9.144 11.382 4.244 -4.862 1.755 0.586 HOAR PNY 40 # # 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 PNY CAA OAE SING N N 1 PNY CAA CAF SING N N 2 PNY CAB CAF SING N N 3 PNY OAC CAO DOUB N N 4 PNY OAD CAP DOUB N N 5 PNY CAF CAI SING N N 6 PNY CAF CAQ SING N N 7 PNY SAG CAH SING N N 8 PNY CAH CAJ SING N N 9 PNY CAJ NAM SING N N 10 PNY CAK CAL SING N N 11 PNY CAK NAN SING N N 12 PNY CAL CAO SING N N 13 PNY NAM CAO SING N N 14 PNY NAN CAP SING N N 15 PNY CAP CAQ SING N N 16 PNY CAQ OAR SING N N 17 PNY CAA HAA SING N N 18 PNY CAA HAAA SING N N 19 PNY CAB HAB SING N N 20 PNY CAB HABA SING N N 21 PNY CAB HABB SING N N 22 PNY OAE HOAE SING N N 23 PNY SAG HSAG SING N N 24 PNY CAH HAH SING N N 25 PNY CAH HAHA SING N N 26 PNY CAI HAI SING N N 27 PNY CAI HAIA SING N N 28 PNY CAI HAIB SING N N 29 PNY CAJ HAJ SING N N 30 PNY CAJ HAJA SING N N 31 PNY CAK HAK SING N N 32 PNY CAK HAKA SING N N 33 PNY CAL HAL SING N N 34 PNY CAL HALA SING N N 35 PNY NAM HNAM SING N N 36 PNY NAN HNAN SING N N 37 PNY CAQ HAQ SING N N 38 PNY OAR HOAR SING N N 39 # # 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 PNY SMILES ACDLabs 12.01 "O=C(NCCS)CCNC(=O)C(O)C(C)(C)CO" PNY SMILES_CANONICAL CACTVS 3.370 "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS" PNY SMILES CACTVS 3.370 "CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCCS" PNY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O" PNY SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(CO)C(C(=O)NCCC(=O)NCCS)O" PNY InChI InChI 1.03 "InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1" PNY InChIKey InChI 1.03 ZNXZGRMVNNHPCA-VIFPVBQESA-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 PNY "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide" PNY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PNY "Create component" 2010-07-06 PDBJ PNY "Modify descriptor" 2011-06-04 RCSB PNY "Modify synonyms" 2021-03-13 RCSB # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 PNY pantetheine PDB ? 2 PNY "(R)-2,4-Dihydroxy-N-(3-((2-mercaptoethyl)amino)-3-oxopropyl)-3,3-dimethylbutanamide" PDB ? ##