BioLiP

PDB

BioLiP

PDB CCD ID:

KG8

Number of entries in BioLiP:

Chemical formula:

C17 H22 N2 O4

InChI:

InChI=1S/C17H22N2O4/c20-10-13-14(21)15(22)16(23)17-18-12(9-19(13)17)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9,13-16,20-23H,4,7-8,10H2/t13-,14-,15+,16-/m1/s1

InChIKey:

QMUUATILFYBNFB-LVQVYYBASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCCc2cn3c(n2)[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCCc2cn3c(n2)C(C(C(C3CO)O)O)O
CACTVS 3.385	OC[CH]1[CH](O)[CH](O)[CH](O)c2nc(CCCc3ccccc3)cn12
CACTVS 3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CCCc3ccccc3)cn12

Name:

(5~{R},6~{R},7~{S},8~{S})-5-(hydroxymethyl)-2-(3-phenylpropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-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).