BioLiP

PDB

BioLiP

PDB CCD ID:

W4H

Number of entries in BioLiP:

Chemical formula:

C11 H12 N2 O

InChI:

InChI=1S/C11H12N2O/c1-2-10(8-12)13-11(14)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3,(H,13,14)/t10-/m0/s1

InChIKey:

UAMIRZPPHTZDMI-JTQLQIEISA-N

SMILES:

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

Name:

N-[(1S)-1-cyanopropyl]benzamide

ZINC:

ZINC000002518948

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).