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BioLiP

PDB CCD ID: BHI
Number of entries in BioLiP: 4
Chemical formula: C5 H13 Br O8 P2
InChI: InChI=1S/C5H13BrO8P2/c1-5(7,4-6)2-3-13-16(11,12)14-15(8,9)10/h7H,2-4H2,1H3,(H,11,12)(H2,8,9,10)/t5-/m1/s1
InChIKey: YKAYCWPQDPILSA-RXMQYKEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@](CCO[P@](=O)(O)OP(=O)(O)O)(CBr)O
CACTVS 3.341C[C@](O)(CBr)CCO[P@@](O)(=O)O[P](O)(O)=O
ACDLabs 10.04O=P(OP(=O)(OCCC(O)(C)CBr)O)(O)O
OpenEye OEToolkits 1.5.0CC(CCOP(=O)(O)OP(=O)(O)O)(CBr)O
CACTVS 3.341C[C](O)(CBr)CCO[P](O)(=O)O[P](O)(O)=O
Name:4-BROMO-3-HYDROXY-3-METHYL BUTYL DIPHOSPHATE
ChEMBL: CHEMBL361403
DrugBank: DB04170
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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