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BioLiP

PDB CCD ID: PN7
Number of entries in BioLiP: 17
Chemical formula: C11 H23 N2 O7 P S
InChI: InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m1/s1
InChIKey: JDMUPRLRUUMCTL-SECBINFHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OC(C(C)(COP(O)(O)=O)C)C(=O)NCCC(NCCS)=O
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCS)O
Name:N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-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).
  • 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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