BioLiP

PDB

BioLiP

PDB CCD ID:

IVO

Number of entries in BioLiP:

Chemical formula:

C8 H10 N2 O5

InChI:

InChI=1S/C8H10N2O5/c11-4-3(8(14)15)10-2-1-9-7(10)6(13)5(4)12/h1-6,11-13H,(H,14,15)/t3-,4+,5-,6+/m0/s1

InChIKey:

YLDYISMFCJKSRS-BGPJRJDNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH]1[CH](O)[CH](n2ccnc2[CH]1O)C(O)=O
OpenEye OEToolkits 2.0.7	c1cn2c(n1)[C@@H]([C@H]([C@@H]([C@H]2C(=O)O)O)O)O
CACTVS 3.385	O[C@H]1[C@H](O)[C@H](n2ccnc2[C@@H]1O)C(O)=O
OpenEye OEToolkits 2.0.7	c1cn2c(n1)C(C(C(C2C(=O)O)O)O)O

Name:

(5~{S},6~{R},7~{S},8~{S})-6,7,8-tris(oxidanyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid

ChEMBL:

CHEMBL4650593

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).