BioLiP

PDB

BioLiP

PDB CCD ID:

96Z

Number of entries in BioLiP:

Chemical formula:

C13 H13 N O2

InChI:

InChI=1S/C13H13NO2/c14-12(13(15)16)8-10-7-6-9-4-2-1-3-5-11(9)10/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1

InChIKey:

OFJOITXZODXNIG-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH](Cc1ccc2cccccc12)C(O)=O
OpenEye OEToolkits 2.0.7	c1ccc-2ccc(c2cc1)CC(C(=O)O)N
CACTVS 3.385	N[C@@H](Cc1ccc2cccccc12)C(O)=O
OpenEye OEToolkits 2.0.7	c1ccc-2ccc(c2cc1)C[C@@H](C(=O)O)N

Name:

beta-(1-azulenyl)-L-alanine;
(2~{S})-2-azanyl-3-(2,6-dihydroazulen-1-yl)propanoic acid

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).