BioLiP

PDB

BioLiP

PDB CCD ID:

I5H

Number of entries in BioLiP:

Chemical formula:

C12 H11 N3 O2

InChI:

InChI=1S/C12H11N3O2/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,10,13H,5H2,(H2,14,15,16,17)/t10-/m0/s1

InChIKey:

RUUREKIGAKIKIL-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)c(c[nH]2)C[C@H]3C(=O)NC(=O)N3
ACDLabs 12.01	O=C1NC(=O)C(N1)Cc2cnc3ccccc23
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)c(c[nH]2)CC3C(=O)NC(=O)N3
CACTVS 3.385	O=C1N[CH](Cc2c[nH]c3ccccc23)C(=O)N1
CACTVS 3.385	O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1

Name:

(5S)-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione

ChEMBL:

CHEMBL1958130

ZINC:

ZINC000001682922

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).