BioLiP

PDB

BioLiP

PDB CCD ID:

V7C

Number of entries in BioLiP:

Chemical formula:

C11 H12 N2 O

InChI:

InChI=1S/C11H12N2O/c1-9(7-12)8-13-11(14)10-5-3-2-4-6-10/h2-6,9H,8H2,1H3,(H,13,14)/t9-/m0/s1

InChIKey:

AWGRQXJTSPUZDZ-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](CNC(=O)c1ccccc1)C#N
ACDLabs 12.01	O=C(NCC(C)C#N)c1ccccc1
OpenEye OEToolkits 2.0.7	CC(CNC(=O)c1ccccc1)C#N
CACTVS 3.385 OpenEye OEToolkits 2.0.7	C[C@H](CNC(=O)c1ccccc1)C#N

Name:

N-[(2R)-2-cyanopropyl]benzamide

ZINC:

ZINC000054157194

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).