BioLiP

PDB

BioLiP

PDB CCD ID:

E2Y

Number of entries in BioLiP:

Chemical formula:

C12 H13 N O3

InChI:

InChI=1S/C12H13NO3/c1-12(2)15-7-9-5-8(10(14)6-13)3-4-11(9)16-12/h3-5,10,14H,7H2,1-2H3/t10-/m0/s1

InChIKey:

MMAANSPOXIONGY-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)OCc2cc(ccc2O1)[C@@H](O)C#N
OpenEye OEToolkits 2.0.7	CC1(OCc2cc(ccc2O1)C(C#N)O)C
OpenEye OEToolkits 2.0.7	CC1(OCc2cc(ccc2O1)[C@H](C#N)O)C
CACTVS 3.385	CC1(C)OCc2cc(ccc2O1)[CH](O)C#N

Name:

(R)-2-(2,2-dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2-hydroxyacetonitrile;
(R)-alpha-Hydroxy-2,2-dimethyl-4H-1,3-benzodioxin-6-acetonitrile

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).