BioLiP

PDB

BioLiP

PDB CCD ID:

0E1

Number of entries in BioLiP:

Chemical formula:

C12 H14 N2 O2

InChI:

InChI=1S/C12H14N2O2/c1-7(2)11-4-10-9(6-16-11)3-8(5-13)12(15)14-10/h3,7,11H,4,6H2,1-2H3,(H,14,15)/t11-/m1/s1

InChIKey:

GVUFLWNXLIHNNK-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(C)C1Cc2c(cc(c(n2)O)C#N)CO1
ACDLabs 12.01	N#Cc1cc2c(nc1O)CC(OC2)C(C)C
OpenEye OEToolkits 1.7.6	CC(C)[C@H]1Cc2c(cc(c(n2)O)C#N)CO1
CACTVS 3.370	CC(C)[C@H]1Cc2nc(O)c(cc2CO1)C#N
CACTVS 3.370	CC(C)[CH]1Cc2nc(O)c(cc2CO1)C#N

Name:

(7R)-2-hydroxy-7-(propan-2-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

ZINC:

ZINC000009007567

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).