BioLiP

PDB

BioLiP

PDB CCD ID:

84N

Number of entries in BioLiP:

Chemical formula:

C14 H14 N2 O2

InChI:

InChI=1S/C14H14N2O2/c1-18-13-7-14(17)16-12(13)6-9-8-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15H,6H2,1H3,(H,16,17)/t12-/m0/s1

InChIKey:

FDYXNJYFJLRJDR-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC1=CC(=O)N[CH]1Cc2c[nH]c3ccccc23
CACTVS 3.385	COC1=CC(=O)N[C@H]1Cc2c[nH]c3ccccc23
OpenEye OEToolkits 2.0.7	COC1=CC(=O)NC1Cc2c[nH]c3c2cccc3
OpenEye OEToolkits 2.0.7	COC1=CC(=O)N[C@H]1Cc2c[nH]c3c2cccc3
ACDLabs 12.01	O=C1C=C(OC)C(Cc2c[NH]c3ccccc23)N1

Name:

(5S)-5-[(1H-indol-3-yl)methyl]-4-methoxy-1,5-dihydro-2H-pyrrol-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).