BioLiP

PDB

BioLiP

PDB CCD ID:

UAO

Number of entries in BioLiP:

Chemical formula:

C12 H12 N2 O

InChI:

InChI=1S/C12H12N2O/c15-12-6-5-10(14-12)11-7-8-3-1-2-4-9(8)13-11/h1-4,7,10,13H,5-6H2,(H,14,15)/t10-/m0/s1

InChIKey:

SNOGMRAGDZEUJL-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1CC[C@H](N1)c2[nH]c3ccccc3c2
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cc([nH]2)C3CCC(=O)N3
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cc([nH]2)[C@@H]3CCC(=O)N3
CACTVS 3.385	O=C1CC[CH](N1)c2[nH]c3ccccc3c2

Name:

(5~{S})-5-(1~{H}-indol-2-yl)pyrrolidin-2-one

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).