BioLiP

PDB

BioLiP

PDB CCD ID:

EXX

Number of entries in BioLiP:

Chemical formula:

C12 H10 Br4 N2 O3

InChI:

InChI=1S/C12H10Br4N2O3/c13-7-8(14)10(16)12-11(9(7)15)17-3-18(12)6-1-4(20)5(2-19)21-6/h3-6,19-20H,1-2H2/t4-,5+,6+/m0/s1

InChIKey:

VQNVMWNZONLRRO-KVQBGUIXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1nc2c(n1C3CC(C(O3)CO)O)c(c(c(c2Br)Br)Br)Br
OpenEye OEToolkits 1.7.6	c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)c(c(c(c2Br)Br)Br)Br
ACDLabs 12.01	Brc3c1c(ncn1C2OC(C(O)C2)CO)c(Br)c(Br)c3Br
CACTVS 3.370	OC[CH]1O[CH](C[CH]1O)n2cnc3c(Br)c(Br)c(Br)c(Br)c23
CACTVS 3.370	OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3c(Br)c(Br)c(Br)c(Br)c23

Name:

4,5,6,7-tetrabromo-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-1H-benzimidazole;
Tetrabromo-Deoxyribofuranosyl-Benzimidazole

ZINC:

ZINC000098208849

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).