BioLiP

PDB

BioLiP

PDB CCD ID:

OM0

Number of entries in BioLiP:

Chemical formula:

C7 H11 Br O5

InChI:

InChI=1S/C7H11BrO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h4-7,9-13H,1H2/t4-,5+,6+,7+/m1/s1

InChIKey:

FJUNXCSYOUCSRK-BWBBJGPYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCC1=C(Br)[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7	C(C1=C([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)Br)O
CACTVS 3.385	OCC1=C(Br)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7	C(C1=C(C(C(C(C1O)O)O)O)Br)O
ACDLabs 12.01	OC1C(CO)=C(Br)C(O)C(O)C1O

Name:

(1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol;
C5a-bromo-valienide

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).