BioLiP

PDB

BioLiP

PDB CCD ID:

SBH

Number of entries in BioLiP:

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-/m0/s1

InChIKey:

YKAYCWPQDPILSA-YFKPBYRVSA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[C@@](O)(CBr)CCO[P@](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0	C[C@](CCO[P@@](=O)(O)OP(=O)(O)O)(CBr)O
ACDLabs 10.04	O=P(OP(=O)(OCCC(O)(C)CBr)O)(O)O
OpenEye OEToolkits 1.5.0	CC(CCOP(=O)(O)OP(=O)(O)O)(CBr)O
CACTVS 3.341	C[C](O)(CBr)CCO[P](O)(=O)O[P](O)(O)=O

Name:

(S)-4-BROMO-3-HYDROXY-3-METHYLBUTYL DIPHOSPHATE

ChEMBL:

CHEMBL185586

DrugBank:

DB02480

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).