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BioLiP

PDB CCD ID: YML
Number of entries in BioLiP: 1
Chemical formula: C11 H23 O5 P
InChI: InChI=1S/C11H23O5P/c1-7(5-12)4-8(2)11(14)9(3)10(13)6-17(15)16/h7-9,11-12,14,17H,4-6H2,1-3H3,(H,15,16)/t7-,8+,9+,11+/m1/s1
InChIKey: OMENZZONRIXNPG-HJGDQZAQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(CC(C)C(C(C)C(=O)CP(=O)O)O)CO
OpenEye OEToolkits 1.5.0C[C@H](C[C@H](C)[C@@H]([C@@H](C)C(=O)C[P@H](=O)O)O)CO
ACDLabs 10.04O=C(C(C(O)C(C)CC(C)CO)C)CP(=O)O
CACTVS 3.341C[CH](CO)C[CH](C)[CH](O)[CH](C)C(=O)C[PH](O)=O
CACTVS 3.341C[C@@H](CO)C[C@H](C)[C@H](O)[C@@H](C)C(=O)C[P@@H](O)=O
Name:[(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL]PHOSPHONIC ACID
DrugBank: DB08759
ZINC: ZINC000053683337
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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