BioLiP

PDB

BioLiP

PDB CCD ID:

A1LWG

Number of entries in BioLiP:

Chemical formula:

C13 H16 N2 O2

InChI:

InChI=1S/C13H16N2O2/c1-9(13(16)17)14-7-6-10-8-15-12-5-3-2-4-11(10)12/h2-5,8-9,14-15H,6-7H2,1H3,(H,16,17)

InChIKey:

BGXZBALMOFWVRC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](NCCc1c[nH]c2ccccc12)C(O)=O
OpenEye OEToolkits 2.0.7	C[C@H](C(=O)O)NCCc1c[nH]c2c1cccc2
OpenEye OEToolkits 2.0.7	CC(C(=O)O)NCCc1c[nH]c2c1cccc2
CACTVS 3.385	C[C@@H](NCCc1c[nH]c2ccccc12)C(O)=O

Name:

(2~{R})-2-[2-(1~{H}-indol-3-yl)ethylamino]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).