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BioLiP

PDB CCD ID: 4S8
Number of entries in BioLiP: 2
Chemical formula: C11 H23 N2 O6 P S
InChI: InChI=1S/C11H23N2O6PS/c1-11(2,7-19-20(17)18)9(15)10(16)13-4-3-8(14)12-5-6-21/h9,15,17-18,21H,3-7H2,1-2H3,(H,12,14)(H,13,16)/t9-/m0/s1
InChIKey: RNNGKQPQDOFMRA-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(COP(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.9.2CC(C)(COP(O)O)C(C(=O)NCCC(=O)NCCS)O
ACDLabs 12.01P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCS
CACTVS 3.385CC(C)(COP(O)O)[CH](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.9.2CC(C)(COP(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
Name:N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(2-sulfanylethyl)-beta-alaninamide
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)(download the PDF file).
  • 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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