BioLiP

PDB

BioLiP

PDB CCD ID:

ZTK

Number of entries in BioLiP:

Chemical formula:

C4 H6 N2 O2

InChI:

InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1

InChIKey:

BXRLWGXPSRYJDZ-VKHMYHEASA-N

SMILES:

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

Name:

(2S)-2-amino-3-cyanopropanoic acid

ChEMBL:

CHEMBL4172293

ZINC:

ZINC000000901380

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).