BioLiP

PDB

BioLiP

PDB CCD ID:

L71

Number of entries in BioLiP:

Chemical formula:

C13 H16 N2 O2

InChI:

InChI=1S/C13H16N2O2/c1-2-15-12(16)7-11(13(15)17)10-5-3-4-9(6-10)8-14/h3-6,11H,2,7-8,14H2,1H3/t11-/m0/s1

InChIKey:

AJBOSGPUTQMKJM-NSHDSACASA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C2N(C(=O)CC2c1cccc(c1)CN)CC
OpenEye OEToolkits 1.7.6	CCN1C(=O)CC(C1=O)c2cccc(c2)CN
CACTVS 3.385	CCN1C(=O)C[C@H](C1=O)c2cccc(CN)c2
CACTVS 3.385	CCN1C(=O)C[CH](C1=O)c2cccc(CN)c2
OpenEye OEToolkits 1.7.6	CCN1C(=O)C[C@H](C1=O)c2cccc(c2)CN

Name:

(3S)-3-[3-(aminomethyl)phenyl]-1-ethylpyrrolidine-2,5-dione

ZINC:

ZINC000263620237

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).