BioLiP

PDB

BioLiP

PDB CCD ID:

A1AWS

Number of entries in BioLiP:

Chemical formula:

C12 H11 N3 O2

InChI:

InChI=1S/C12H11N3O2/c13-5-7-2-1-3-10-11(7)8(6-15-10)4-9(14)12(16)17/h1-3,6,9,15H,4,14H2,(H,16,17)/t9-/m0/s1

InChIKey:

UOPSYGYZOBPCLD-VIFPVBQESA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C(N)Cc1c[NH]c2cccc(C#N)c21
CACTVS 3.385	N[CH](Cc1c[nH]c2cccc(C#N)c12)C(O)=O
CACTVS 3.385	N[C@@H](Cc1c[nH]c2cccc(C#N)c12)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(c2c(c1)[nH]cc2C[C@@H](C(=O)O)N)C#N
OpenEye OEToolkits 2.0.7	c1cc(c2c(c1)[nH]cc2CC(C(=O)O)N)C#N

Name:

4-cyano-L-tryptophan

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).