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BioLiP

PDB CCD ID: 4PS
Number of entries in BioLiP: 5
Chemical formula: C11 H24 N2 O10 P2 S
InChI: InChI=1S/C11H24N2O10P2S/c1-11(2,7-22-25(20,21)23-24(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-26/h9,15,26H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H,20,21)(H2,17,18,19)/t9-/m0/s1
InChIKey: UQURMDBHCKDEJS-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.352CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
CACTVS 3.352CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
ACDLabs 11.02O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.7.0CC(C)(CO[P@](=O)(O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
Name:4'-diphospho pantetheine;
N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-N-(2-sulfanylethyl)-beta-alaninamide
ZINC: ZINC000031977028
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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