BioLiP

PDB

BioLiP

PDB CCD ID:

A1AJ7

Number of entries in BioLiP:

Chemical formula:

C10 H10 N2 O2

InChI:

InChI=1S/C10H10N2O2/c1-7(10(12)13)14-9-5-3-2-4-8(9)6-11/h2-5,7H,1H3,(H2,12,13)/t7-/m0/s1

InChIKey:

DQKFGAITHBWHRW-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](Oc1ccccc1C#N)C(N)=O
CACTVS 3.385	C[C@H](Oc1ccccc1C#N)C(N)=O
ACDLabs 12.01	CC(Oc1ccccc1C#N)C(N)=O
OpenEye OEToolkits 2.0.7	CC(C(=O)N)Oc1ccccc1C#N
OpenEye OEToolkits 2.0.7	C[C@@H](C(=O)N)Oc1ccccc1C#N

Name:

(2S)-2-(2-cyanophenoxy)propanamide

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).