BioLiP

PDB

BioLiP

PDB CCD ID:

Z57

Number of entries in BioLiP:

Chemical formula:

C12 H15 Br O7

InChI:

InChI=1S/C12H15BrO7/c13-5-2-6(15)4(1-7(5)16)12-11(19)10(18)9(17)8(3-14)20-12/h1-2,8-12,14-19H,3H2/t8-,9-,10+,11-,12+/m1/s1

InChIKey:

UXXJNKKJRCGMAK-ZIQFBCGOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1c(c(cc(c1O)Br)O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
OpenEye OEToolkits 1.7.0	c1c(c(cc(c1O)Br)O)C2C(C(C(C(O2)CO)O)O)O
CACTVS 3.370	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2cc(O)c(Br)cc2O
ACDLabs 12.01	Brc1c(O)cc(c(O)c1)C2OC(CO)C(O)C(O)C2O
CACTVS 3.370	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2cc(O)c(Br)cc2O

Name:

(1S)-1,5-anhydro-1-(4-bromo-2,5-dihydroxyphenyl)-D-glucitol

ChEMBL:

CHEMBL1738941

ZINC:

ZINC000066166910

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).