BioLiP

PDB

BioLiP

PDB CCD ID:

AEZ

Number of entries in BioLiP:

Chemical formula:

C8 H12 N2 O4

InChI:

InChI=1S/C8H12N2O4/c11-1-3-4-5(10-2-9-4)7(13)8(14)6(3)12/h2-3,6-8,11-14H,1H2,(H,9,10)/t3-,6+,7-,8-/m0/s1

InChIKey:

MTUBISADCTVQLI-FBXHKNTESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1[nH]c2c(n1)C(C(C(C2CO)O)O)O
CACTVS 3.385	OC[CH]1[CH](O)[CH](O)[CH](O)c2nc[nH]c12
OpenEye OEToolkits 2.0.6	c1[nH]c2c(n1)[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O
CACTVS 3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc[nH]c12

Name:

(4~{S},5~{S},6~{R},7~{R})-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1~{H}-benzimidazole-4,5,6-triol

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).