BioLiP

PDB

BioLiP

PDB CCD ID:

AS7

Number of entries in BioLiP:

Chemical formula:

C12 H13 N3 O3

InChI:

InChI=1S/C12H13N3O3/c13-6-8-1-3-9(4-2-8)7-15-11(16)5-10(14)12(17)18/h1-4,10H,5,7,14H2,(H,15,16)(H,17,18)/t10-/m0/s1

InChIKey:

ZRGFVKOBJUGWGG-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	c1cc(ccc1CNC(=O)CC(C(=O)O)N)C#N
OpenEye OEToolkits 1.7.2	c1cc(ccc1CNC(=O)C[C@@H](C(=O)O)N)C#N
CACTVS 3.370	N[C@@H](CC(=O)NCc1ccc(cc1)C#N)C(O)=O
CACTVS 3.370	N[CH](CC(=O)NCc1ccc(cc1)C#N)C(O)=O
ACDLabs 12.01	O=C(O)C(N)CC(=O)NCc1ccc(C#N)cc1

Name:

N4-(4-cyanobenzyl)-L-asparagine

ZINC:

ZINC000098208675

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).