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BioLiP

PDB CCD ID: 0OR
Number of entries in BioLiP: 4
Chemical formula: C9 H20 N2 O10 P2
InChI: InChI=1S/C9H20N2O10P2/c1-9(2,5-20-23(18,19)21-22(15,16)17)7(13)8(14)11-4-3-6(10)12/h7,13H,3-5H2,1-2H3,(H2,10,12)(H,11,14)(H,18,19)(H2,15,16,17)/t7-/m0/s1
InChIKey: GAYRHYNVDBMBQF-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)C(=O)NCCC(N)=O
ACDLabs 12.01O=P(O)(O)OP(=O)(OCC(C)(C)C(O)C(=O)NCCC(=O)N)O
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)N)O
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)N)O
CACTVS 3.370CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[CH](O)C(=O)NCCC(N)=O
Name:N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alaninamide
ZINC: ZINC000098207846
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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