BioLiP

PDB

BioLiP

PDB CCD ID:

GIC

Number of entries in BioLiP:

Chemical formula:

C14 H17 N3 O3

InChI:

InChI=1S/C14H17N3O3/c15-5-6-17(9-14(19)20)13(18)7-10-8-16-12-4-2-1-3-11(10)12/h1-4,8,16H,5-7,9,15H2,(H,19,20)

InChIKey:

AOYQSBAHDKERJH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1ccc2c(c1)c(c[nH]2)CC(=O)N(CCN)CC(=O)O
ACDLabs 12.01	O=C(O)CN(C(=O)Cc2c1ccccc1nc2)CCN
CACTVS 3.370	NCCN(CC(O)=O)C(=O)Cc1c[nH]c2ccccc12

Name:

N-(2-aminoethyl)-N-(1H-indol-3-ylacetyl)glycine

ZINC:

ZINC000058631611

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).